texlive[61630] Master/texmf-dist: mcf2graph (17jan22)
commits+karl at tug.org
commits+karl at tug.org
Mon Jan 17 21:54:44 CET 2022
Revision: 61630
http://tug.org/svn/texlive?view=revision&revision=61630
Author: karl
Date: 2022-01-17 21:54:44 +0100 (Mon, 17 Jan 2022)
Log Message:
-----------
mcf2graph (17jan22)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
Added Paths:
-----------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
Removed Paths:
-------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
trunk/Master/texmf-dist/metapost/mcf2graph/
trunk/Master/texmf-dist/tex/latex/mcf2graph/
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,6 +1,21 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2022-01-02
+ Changelog of mcf2graph software package by Akira Yamaji 2022-01-17
*******************************************************************************
+[ver. 4.78 / 2022-01-17]
+ -from this version use MetaPost only
+ -change file name
+ mcf2graph.mf => mcf2graph.mp
+ mcf_exa_soc.mf => mcf_exa_soc.mp
+ mcf_man_soc.mf => mcf_exa_soc.mp
+ -change function name
+ beginfont => beginfigm
+ endfont => endfigm
+ -delete style file mcf_setup.sty
+ -update mcf_example.tex
+ typeset with LuaLaTeX
+ -update mcf_data_base.mcf
+ -update MCF manual,example
+
[ver. 4.77 / 2022-01-02]
-change syntax of add group
{a'}:*/_ : {a}:/*_
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,7 +1,7 @@
********************************************************************************
- mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
+ mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 4.77 2022-01-02
+ version : 4.78 2022-01-17
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -11,37 +11,29 @@
chemical structure diagrams.
This Coding is named from programing technique
such as operator, array, scope, macro, adressing, etc.
- mcf2graph convert from MCF to pk font, PNG, SVG, EPS, MOL file.
+ mcf2graph convert from MCF to PNG, SVG, EPS, MOL file.
It is also able to calculate molecular weight, exact mass, molecular formula.
2. The distribution of software
( 1) README This file
( 2) CHANGELOG Changelog file of mcf2graph
- ( 3) mcf2graph.mf Main macro of Metafont / Metapost
+ ( 3) mcf2graph.mp Main macro of Metapost
( 4) mcf_data_base.mcf Molecular data base file
- ( 5) mcf_setup.sty Style file for aux file input
+ ( 5) mcf_exa_soc.mp MCF souce file example
( 6) mcf_manual.tex MCF syntax manual(LaTeX file)
make files 'mcf_man_soc-***.mps' before typeset
>mpost mcf_man_soc.mf
- ( 7) mcf_man_soc.mf Molecular definition file for mcf_manual.tex
+ ( 7) mcf_man_soc.mp Molecular definition file for mcf_manual.tex
( 8) mcf_manual.pdf PDF of (6) (used pdftex(LaTeX),makeindex)
- ( 9) mcf_example.tex LaTeX example
- make file 'mcf_exa_soc-info.aux' before typeset
- >mpost -s ahlength=1 mcf_exa_soc.mf
- make files 'mcf_exa_soc-***.mps' before typeset
- >mpost mcf_exa_soc.mf
- (for metafont)
- make file 'mcf_exa_soc-mf.aux' before typeset
- >mpost -s ahlength=7 mcf_exa_soc.mf
- (10) mcf_exa_soc.mf Metafont/Metapost souce file for mcf_example.tex
- (11) mcf_example.pdf PDF of (9) typeset with pdftex(LaTeX)
- (12) mcf_mplib_exa.tex luamplib(LuaLaTeX) example
- (13) mcf_mplib_exa.pdf PDF of (12) typeset with LuaTeX(LaTeX)
+ ( 9) mcf_example.tex MCF example
+ (10) mcf_example.pdf PDF of (9) typeset with LuaTeX(LuaLaTeX)
+ (11) mcf_mplib_exa.tex luamplib(LuaLaTeX) example
+ (12) mcf_mplib_exa.pdf PDF of (11) typeset with LuaTeX(LuaLaTeX)
-3. How to use mcf2graph with Metapost
+3. How to use mcf2graph with MetaPost
Minimum requirement to use mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp
( 1) >mpost FILENAME => output eps(.mps) file
- ( 2) >mpost -s bboxmargin=1 FILENAME => output first font only (for test)
+ ( 2) >mpost -s bboxmargin=1 FILENAME => output first figure only (for test)
( 3) >mpost -s ahangle=1 FILENAME => output png file (600dpi)
( 4) >mpost -s ahangle=11 FILENAME => output png file (1200dpi)
( 5) >mpost -s ahangle=2 FILENAME => output svg file
@@ -51,16 +43,14 @@
( 8) >mpost -s ahlength=2 FILENAME => output information-aux file
tag1;tag2;
var1;var2;
- ( 9) >mpost -s ahlength=3 FILENAME => output report file
+ ( 9) >mpost -s ahlength=3 FILENAME => output data-base-aux file
(10) >mpost -s ahlength=5 FILENAME => output mol file(V2000)
(11) >mpost -s ahlength=6 FILENAME => output mol file(V3000)
- (12) >mpost -s ahlength=7 FILENAME => output metafont-aux file
- (13) >mpost -s ahlength=8 FILENAME => output data-base-aux file
- (14) >mpost -s labeloffset=1 FILENAME => use plain.mp 'label','drawarrow'
- (15) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r"
+ (12) >mpost -s ahlength=7 FILENAME => output report file
+ (13) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r"
4. License
- mcf2graph ver 4.77 Copyright (c) 2013-2022 Akira Yamaji
+ mcf2graph ver 4.78 Copyright (c) 2013-2022 Akira Yamaji
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
Added: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp (rev 0)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-01-17 20:54:44 UTC (rev 61630)
@@ -0,0 +1,2187 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% mcf2graph ver 4.78 Copyright (c) 2013-2022 Akira Yamaji
+%
+% Permission is hereby granted, free of charge, to any person obtaining a copy of this software
+% and associated documentation files (the "Software"), to deal in the Software without restriction,
+% including without limitation the rights to use, copy, modify, merge, publish, distribute,
+% sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
+% furnished to do so, subject to the following conditions:
+%
+% The above copyright notice and this permission notice shall be included in all copies
+% or substantial portions of the Software.
+%
+% THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,EXPRESS OR IMPLIED,
+% INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,FITNESS FOR A PARTICULAR PURPOSE
+% AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
+% DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+% OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% mcf2graph is MetaPost macro package convert Molecular Coding Format(MCF) to graphic file
+% font(pk)/eps/sgv/png/mdl molfile
+%--------------------------------------------------------------------------------------------------
+% This package is located at : http://www.ctan.org/pkg/mcf2graph
+% Suggestion or request mail to : mcf2graph at gmail.com
+%--------------------------------------------------------------------------------------------------
+% Set outputformat to "eps"(.mps) : mpost FILENAME
+% Set output first font only : mpost -s bboxmargin=1 FILENAME
+% Set outputformat to "png" : mpost -s ahangle=1 FILENAME
+% Set outputformat to "svg" : mpost -s ahangle=2 FILENAME
+% Set outputformat to "eps" (.eps) : mpost -s ahangle=3 FILENAME
+% Set output information aux file (tag1:var1;tag2:var2) : mpost -s ahlength=1 FILENAME
+% Set output information aux file (tag1;tag2 var1;var2) : mpost -s ahlength=2 FILENAME
+% Set output aux data-base file : mpost -s ahlength=3 FILENAME
+% Set output MOL file (V2000) : mpost -s ahlength=5 FILENAME
+% Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME
+% Set output report : mpost -s ahlength=7 FILENAME
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+tracingstats:=1;
+message "* This is mcf2graph ver 4.78 2022.01.16";
+%-------------------------------------------------------------------------------------------------
+newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT,
+ crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL;
+numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_char[],
+ tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],addA[],add_rot[],chargeA[],
+ com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],lineB[],
+ sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],
+ cmm_adr[],mc_indent[],at_semicol[];
+string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,blank_str,aux_delimiter,atomfont,
+ temps,default_data_file,default_temp_file,mpfont,tag_s,var_s,cal_FM,cal_MW,cal_MI,
+ inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
+pair save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe,dum;
+picture mol_stru[],atom_picture,save_picture,temp_picture;
+%-------------------------------------------------------------------------------------------------
+char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=0;
+sw_abbreviate:=sw_numbering:=sw_output:=0; numbering_start:=1; numbering_end:=4095;
+%-------------------------------------------------------------------------------------------------
+aux_max:=max_inf_num:=20; aux_delimiter:=";"; blank_str:= " "; dum:=(-4091,0);
+for i=1 upto aux_max: tag[i]:=""; endfor
+Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128;
+Atom:=8; Bond:=16; Brock:=32; Inverse:=64; Group:=32; Mol:=64;
+Outside:=1; Inside:=2; Bothside:=Outside+Inside;
+%-------------------------------------------------------------------------------------------------
+a_prn_s:=ASCII("("); a_prn_e:=ASCII(")"); a_brc_s:=ASCII("{"); a_brc_e:=ASCII("}");
+a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("=");
+a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&");
+a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`");
+a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'");
+a_bar:=ASCII("|"); a_plus:=ASCII("+"); a_minus:=ASCII("-");
+%--------------------------------------------------------------------------------------------------
+let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
+def ]]]=] ] ] enddef;
+%--------------------------------------------------------------------------------------------------
+primarydef a at b = fat(a,b) enddef;
+def fat(expr a,b)= mposition:=b; a enddef;
+def ext(text TXT)= sw_ext_all:=1; def EXT_ALL = TXT enddef; enddef;
+def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
+%--------------------------------------------------------------------------------------------------
+vardef frac primary n= n-floor n enddef;
+vardef iif(expr a,b,c)=if a: b else: c fi enddef;
+vardef subc(expr i,s)= substring(i-1,i) of s enddef;
+vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
+def wpcs expr n= withpen pencircle scaled n enddef;
+def ppcs expr n= pickup pencircle scaled n enddef;
+def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
+%-------------------------------------------------------------------------------------------------
+vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef;
+vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef;
+vardef fdr(expr n)(expr s)= fsr(n)(decimal(s)) enddef;
+vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
+def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
+%=================================================================================================
+color color_list[];
+for i=1 upto 100: colorA[i]:=colorB[i]:=0; endfor
+prologues:=3;
+warningcheck:=0;
+default_data_file:="mcf_data_base.mcf";
+default_temp_file:="temp.mcf";
+mpfont:="uhvr8r";
+atomfont:="draw";
+defaultfont:=mpfont;
+%--default ahangle=45---------------------------------------------------------------------
+if ahangle=0: outputformat:="eps"; % eps format(.mps)
+ef ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
+ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
+ef ahangle=2: outputformat:="svg"; % svg format
+ef ahangle=3: outputformat:="eps"; % eps format(.eps)
+ef ahangle=45: outputformat:="eps"; % eps format(.mps) *default
+fi
+%--default ahlength=4---------------------------------------------------------------------
+if ahlength=1: sw_output:=Info; % output aux file
+ef ahlength=2: sw_output:=Info+Table; % output aux file(Table mode)
+ef ahlength=3: sw_output:=Info+Mcode; % output aux data-base
+ef ahlength=4: sw_output:=Fig; % *default
+ef ahlength=5: sw_output:=MOL2k; % output MOL(V2000)
+ef ahlength=6: sw_output:=MOL3k; % output MOL(V3000)
+ef ahlength=7: sw_output:=Report; % output report
+fi
+%-- default bboxmargin=2------------------------------------------------------------------
+if bboxmargin=1: proc_end:=1; % output first font only
+ef bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));)
+ef bboxmargin=4: sw_output:=Fig+Calc;
+ ext(defaultfont:=mpfont; defaultscale:=.3;
+ label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
+fi
+%--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------
+if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps";
+else: outputtemplate:="%j-%3c."&outputformat;
+fi
+%-----------------------------------------------------------------------------------------
+def printf expr s= write s to file_name_output enddef;
+vardef totalweight expr a= 0 enddef;
+def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef;
+%-----------------------------------------------------------------------------------------
+if sw_output>=Info:
+ if bboxmargin=1: message "* output first font only"; fi
+ message "* jobname="&jobname;
+ message "* numbersystem="&numbersystem;
+ if (ahlength=1)or(ahlength=2):
+ message "* output information file";
+ message "* file name="&jobname&"-info.aux";
+ message "* info delimiter="&aux_delimiter;
+ ef ahlength=3: message "* output data-base file";
+ message "* data-base file name="&jobname&"-data.aux";
+ ef ahlength=5: message "* output MOL file(V2000)";
+ message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
+ ef ahlength=6: message "* output MOL file(V3000)";
+ message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
+ ef ahlength=7: message "* output report file";
+ message "* file name="&jobname&"-report.txt";
+ fi
+ message "* outputformat="&outputformat;
+ if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi
+ message "* outputtemplate="&outputtemplate;
+ message "* atomfont="&atomfont;
+ message "* defaultfont="&defaultfont;
+fi
+clearit;
+%--------------------------------------------------------------------------------------------------
+?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1;
+ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.015;
+ratio_thickness_char:=0.1; ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15;
+ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4; ratio_wedge_bond:=0.12;
+ratio_atomgap_atom:=0.04;
+offset_thickness:=0.2; offset_bond_gap:=0.3; offset_hash_gap:=0.1;
+offset_atom:=0.8; offset_wedge:=0.4; thickness_frame:=0.2;
+max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5;
+%--------------------------------------------------------------------------------------------------
+fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
+%==================================================================================================
+bboxmargin:=0; % 2bp => 0
+ahangle:=45;
+ahlength:=4;
+defaultsize:=8;
+defaultscale:=1;
+labeloffset:=3;
+ext_defaultline:=0.5;
+lonepairdiam:=lonepairspace:=circlediam:=circlepen:=0;
+%==================================================================================================
+parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900)
+parts_emi_start:=1900; % 1901 => 2000 for embedded internal parts (max 100)
+parts_usr_start:=2000; % 2001 => 3000 for user parts (max 1000)
+parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000)
+%--------------------------------------------------------------------------------------------------
+def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
+def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,
+ _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,
+ _set_colorA,_set_colorB,_group_si,_group_dm,_group_wf,_group_zf,
+ _set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric,
+ _jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
+ _group_s,_group_e,_rest,_charge,_from,_until,
+ si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,
+ arc_lb,arc_br,arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_);
+%--------------------------------------------------------------------------------------------------
+def parameter_list=
+ sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_abbreviate,
+ ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond,
+ ratio_hash_black,ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,
+ lonepairdiam,lonepairspace,offset_atom,offset_wedge,max_blength,offset_hash_gap,
+ offset_bond_gap,thickness_frame,offset_thickness,
+ numbering_start,numbering_end,defaultsize,defaultscale,labeloffset,mangle,blength,
+ fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap,
+ Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH
+enddef;
+%--------------------------------------------------------------------------------------------------
+def init_par(text t)=
+ nA:=nB:=nC:=0;
+ for list=t:
+ if numeric list: nA:=nA+1; save_num[nA]:=list;
+ elseif pair list: nB:=nB+1; save_pair[nB]:=list;
+ elseif string list: nC:=nC+1; save_str[nC]:=list;
+ fi
+ endfor
+enddef;
+%--------------------------------------------------------------------------------------------------
+def store_par(text t)=
+ nA:=nB:=nC:=0;
+ for list=t:
+ if numeric list: nA:=nA+1; if save_num[nA]<>list: save_num[nA]:=list; fi
+ elseif pair list: nB:=nB+1; if save_pair[nB]<>list: save_pair[nB]:=list; fi
+ elseif string list: nC:=nC+1; if save_str[nC]<>list: save_str[nC]:=list; fi
+ fi
+ endfor
+enddef;
+%--------------------------------------------------------------------------------------------------
+def restore_par(text t)=
+ nA:=nB:=nC:=0;
+ forsuffixes list=t:
+ if numeric list: nA:=nA+1; if list<>save_num[nA]: list:=save_num[nA]; fi
+ elseif pair list: nB:=nB+1; if list<>save_pair[nB]: list:=save_pair[nB]; fi
+ elseif string list: nC:=nC+1; if list<>save_str[nC]: list:=save_str[nC]; fi
+ fi
+ endfor
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def beginfigm(text s)=
+ begingroup
+ save ',f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,temp_tag,info_cnt,
+ mc,info,file_name_input,bond_cnt,warning_cnt,hideH_cnt,bondC,filter_s;
+ string info[],mc[],mc,file_name_input,temp_tag,filter_s;
+ %------------------------------------------------------------------------------------------------
+ def ext=ext_to_font enddef;
+ def add=add_to_molecule enddef;
+ def '=read_ud enddef;
+ %------------------------------------------------------------------------------------------------
+ inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_Cat:=inf_EXA:=inf_EXB:="-";
+ mc:=temp_tag:=cal_MW:=cal_MI:=cal_FM:=filter_s:="";
+ file_name_input:=default_data_file;
+ %------------------------------------------------------------------------------------------------
+ parts_cnt:=parts_usr_start;
+ parts_int:=parts_int_start;
+ %------------------------------------------------------------------------------------------------
+ char_num:=char_num+1;
+ store_par(parameter_list);
+ f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0;
+ %------------------------------------------------------------------------------------------------
+ for list=s:
+ at_colon:=scan_char(":",list,0,1);
+ if at_colon=1:
+ fw_n:=scan_char(" ",list,1,2);
+ bw_n:=scan_char(" ",list,-1,2);
+ mc_row:=mc_row+1;
+ mc_indent[mc_row]:=fw_n-2;
+ mc[mc_row]:=substring (fw_n-1,bw_n) of list;
+ mc:=mc&mc[mc_row];
+ ef at_colon>=1:
+ info_cnt:=info_cnt+1; info[info_cnt]:=list;
+ tag_s:=substring (0,at_colon-1) of list;
+ var_s:=substring (at_colon,length(list)) of list;
+ if tag_s="f":
+ if scan_char(".",var_s,0,1)=0: file_name_input:=var_s&".mcf";
+ else: file_name_input:=var_s;
+ fi
+ ef tag_s="t": temp_tag:=var_s;
+ ef tag_s="v": pickup_data_unit(temp_tag,var_s,1);
+ ef tag_s="v+": pickup_data_unit(temp_tag,var_s,0);
+ else: if known scantokens("inf_"&tag_s): scantokens("inf_"&tag_s):=var_s; fi
+ fi
+ fi
+ endfor
+ %------------------------------------------------------------------------------------------------
+ mol_stru[0]:=nullpicture;
+enddef;
+%==================================================================================================
+def endfigm=
+ if f_EOF=0:
+ %--------------------------------------------------------------------------------------------
+ if scan_bit(sw_output,Fig):
+ if cntM>=1:
+ if sw_ext_all=1: ext_to_font(EXT_ALL); fi
+ if sw_trimming>=1:
+ nA:=nC:=4095; nB:=nD:=-4095;
+ for i=1 upto cntM:
+ if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi
+ if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
+ if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
+ if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi
+ endfor
+ fig_wd:=nB-nA+2margin_lr;
+ fig_ht:=nD-nC+2margin_tb;
+ fsize:=(fig_wd,fig_ht);
+ for i=1 upto cntM:
+ posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC);
+ posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC);
+ endfor
+ fi
+ %----------------------------------------------------------------------------------------
+ beginfig(char_num) w:=charwd:=fig_wd; h:=charht:=fig_ht; chardp:=0;
+ if scan_bit(sw_frame,Outside): else: draw_corner((0,0),w,h,0.05); fi
+ if scan_bit(sw_frame,Outside): draw_frame((0,0),w,h,thickness_frame); fi
+ if scan_bit(sw_frame,Inside):
+ draw_frame((margin_lr,margin_tb),w-2margin_lr,h-2margin_tb,thickness_frame);
+ fi
+ for i=1 upto cntM:
+ addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
+ if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],w[i],h[i],thickness_frame)) fi
+ endfor
+ if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi
+ %----------------------------------------------------------------------------------------
+ else:
+ fig_wd:=xpart(fsize); fig_ht:=ypart(fsize);
+ beginfig(char_num) w:=charwd:=fig_wd; h:=charht:=fig_ht;
+ draw (0,h)--(0,0)--(w,0)--(w,h)--(0,h)--(w,0) wpcs thickness_frame;
+ fi
+ %-----------------------------------------------------------------------------------------
+ endfig;
+ clearit;
+ fi
+ %-------------------------------------------------------------------------------------------
+ if scan_bit(sw_output,Info):
+ if scan_bit(sw_output,Table): proc_info_out(2);
+ ef scan_bit(sw_output,Mcode): proc_info_out(3);
+ else: proc_info_out(1);
+ fi
+ fi
+ if scan_bit(sw_output,Mcode): proc_mc_out(0); fi
+ if scan_bit(sw_output,Report): proc_report_out(0); fi
+ if scan_bit(sw_output,MOL2k): proc_mol_out(1); fi
+ if scan_bit(sw_output,MOL3k): proc_mol_out(2); fi
+ %-------------------------------------------------------------------------------------------
+ %% message "* parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start);
+ %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
+ %-------------------------------------------------------------------------------------------
+ fi
+ %---------------------------------------------------------------------------------------------
+ restore_par(parameter_list);
+ if proc_end=1: scantokens("bye"); fi
+ endgroup;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def pickup_data_unit(expr t,v,f)=
+ begingroup
+ save unit_cnt,f_end,semicol_cnt,f_match,var_n,tag_a,var_a,info_s;
+ string tag_a[],var_a[],info_s;
+ f_end:=unit_cnt:=semicol_cnt:=f_match:=inf_num:=0;
+ if t="n": var_n:=scantokens(v); fi
+ forever:
+ temps:=readfrom file_name_input;
+ if temps=EOF: f_EOF:=1; fi
+ exitif temps=EOF;
+ if subc(1,temps)="%":
+ ef (subc(1,temps)="+")and(subc(2,temps)<>"-"):
+ unit_cnt:=unit_cnt+1;
+ if v="*": f_match:=1;
+ ef t="n": if unit_cnt=var_n: f_match:=1; fi
+ fi
+ if f_match=1:
+ forever:
+ temps:=readfrom file_name_input;
+ if temps=EOF: f_EOF:=1; fi
+ exitif temps=EOF;
+ exitif subc(1,temps)="+";
+ if subc(1,temps)<>"%":
+ mc_row:=mc_row+1;
+ fw_n:=scan_char(" ",temps,1,1);
+ mc_indent[mc_row]:=fw_n-1;
+ mc[mc_row]:=substring (fw_n-1,length(temps)) of temps;
+ mc:=mc&mc[mc_row];
+ fi
+ endfor
+ for i=1 upto inf_num:
+ if known scantokens("inf_"&tag_a[i]): scantokens("inf_"&tag_a[i]):=var_a[i]; fi
+ endfor
+ f_end:=1;
+ else:
+ forever:
+ temps:=readfrom file_name_input;
+ if temps=EOF: f_EOF:=1; fi
+ exitif temps=EOF;
+ exitif (subc(1,temps)="+")and(subc(2,temps)="-");
+ endfor
+ fi
+ else:
+ semicol_cnt:=count_semicol(temps);
+ inf_num:=semicol_cnt+1;
+ for i=1 upto inf_num:
+ if i<=semicol_cnt: info_s:=substring (at_semicol[i-1],at_semicol[i]-1) of temps;
+ else: info_s:=substring (at_semicol[semicol_cnt],length(temps)) of temps;
+ fi
+ at_colon:=scan_char(":",info_s,0,1);
+ tag_a[i]:=substring (0,at_colon-1) of info_s;
+ var_a[i]:=substring (at_colon,length(info_s)) of info_s;
+ if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi
+ endfor
+ fi
+ exitif f_end=1;
+ endfor
+ if f=1: closefrom file_name_input; fi
+ endgroup;
+enddef;
+%--------------------------------------------------------------------------------------------------
+vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
+%--------------------------------------------------------------------------------------------------
+vardef scan_char(expr c,s,d,n)=
+ save k,n_s;
+ n_s:=0;
+ if d=0: for k=n upto length(s): if subc(k,s)=c: n_s:=k; fi exitif n_s>0; endfor
+ ef d=1: for k=n upto length(s): if subc(k,s)<>c: n_s:=k; fi exitif n_s>0; endfor
+ ef d=-1: for k=length(s) downto n: if subc(k,s)<>c: n_s:=k; fi exitif n_s>0; endfor
+ fi
+ n_s
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def set_def_MC=
+ save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,inside_def_MC;
+ inside_def_MC:=1;
+ pair |,||,##;
+ | :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e);
+ _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
+ let = ==op_equ; let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq;
+ def @$ == jump_atom_abs enddef; def { == read_number( enddef; let } == ); def '==read_id enddef;
+ def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef;
+ def # == chg_length enddef; def $ == abs_adress enddef; def &$ == &.$ enddef;
+ def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef;
+ def /* == group_zf enddef; def */* == group_wv enddef; def ** == group_nb enddef;
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef '(text TXT)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(TXT); parts_cnt enddef;
+vardef read_id(text TXT)=read_mcf(incr parts_cnt)(|,#crR,TXT,##,(_com,_rest)); parts_cnt enddef;
+vardef read_ud(text TXT)=read_mcf(incr parts_cnt)(dum,dum,|,TXT,(_com,_rest)); parts_cnt enddef;
+vardef abs_adress primary n = if n LT 0:: (n+360)-4095 else:: n-4095 fi enddef;
+primarydef a from_until b = (_from,a),(_until,b) enddef;
+tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
+tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef;
+tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef;
+tertiarydef a op_til b = if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
+tertiarydef a op_lt b = if known b:: (_tmp_env,b),a else:: _nop,a fi enddef;
+tertiarydef a op_bq b = if known b:: (_tmp_len,b),a else:: _nop,a fi enddef;
+def rot_angle primary n = (_rot_ang,n) enddef;
+def cyc_atom primary n = (_cyc,n) enddef;
+def jump_atom_abs primary a =
+ if numeric a:: (_jp_atom,$a) ef pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi
+enddef;
+def jump_atom primary a =
+ if numeric a:: (_jp_atom,a) ef pair a:: <$0,angle(a)~0`length(a),<$0 fi
+enddef;
+def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
+def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef;
+def group_dm secondary n = if known n:: (_group_dm,n) else:: _nop fi enddef;
+def group_wf secondary n = if known n:: (_group_wf,n) else:: _nop fi enddef;
+def group_zf secondary n = if known n:: (_group_zf,n) else:: _nop fi enddef;
+def group_wv secondary n = /n~wv enddef;
+def group_nb secondary n = /n~nb enddef;
+%-------------------------------------------------------------------------------------------------
+def CP = com_par enddef; def CPe = com_par_ex(0) enddef; def CPx = com_par_ex(1) enddef;
+%=================================================================================================
+def read_mcf(expr n)(text TXT)=
+ begingroup
+ save list_cnt,nCP;
+ if unknown inside_def_MC:: set_def_MC fi
+ nCP:=list_cnt:=0;
+ for list==TXT::
+ if known list::
+ list_cnt:=list_cnt+1;
+ if pair list:: nCP:=nCP+1; comD[n][nCP]:=xpart(list); parD[n][nCP]:=ypart(list);
+ elseif numeric list::
+ if list==_nop:: message "unknown command in "AND decimal(n);
+ elseif list>=parts_emb_start::
+ for i==1 upto cntD[list]::
+ nCP:=nCP+1; comD[n][nCP]:=comD[list][i]; parD[n][nCP]:=parD[list][i];
+ endfor
+ else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list;
+ fi
+ elseif string list::
+ str_cnt:=str_cnt+1; strD[str_cnt]:=list;
+ nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
+ fi
+ else:: message "unknown command in "AND decimal(n);
+ fi
+ endfor
+ cntD[n]:=nCP;
+ endgroup
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef read_number(text TXT)=
+ save ','`,:,nA,nB,nC;
+ let : == from_until;
+ def ' == +0.5 enddef;
+ def '` == +0.5` enddef;
+ parts_int:=parts_int+1;
+ nA:=0;
+ for list==TXT::
+ if known list::
+ if numeric list::
+ if list==_nop:: message "unknown command in "AND decimal(parts_int);
+ else:: nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=list;
+ fi
+ elseif pair list::
+ if xpart(list)==_from:: nB:=ypart(list);
+ ef xpart(list)==_until:: nC:=ypart(list);
+ for i==nB upto nC::
+ nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=i;
+ endfor
+ else:: nA:=nA+1; comD[parts_int][nA]:=xpart(list); parD[parts_int][nA]:=ypart(list);
+ fi
+ fi
+ else:: message "unknown command in "AND decimal(parts_int);
+ fi
+ endfor
+ cntD[parts_int]:=nA;
+ parts_int %------- Retern value -------
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def fuse_ring(expr a,b) =
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,_len_s) CP(_chg_len,_ring_len)
+ for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor
+ CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def fuse_ring_bonds(expr a,b,c) =
+ CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,_len_s)
+ if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CP(_mk_bond,60) endfor
+ elseif b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
+ elseif c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi
+ elseif b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi
+ CP(_com,_len_e) if ypart(a)<=0:: CP(_cyc_eB,ypart(a)-c+1) else:: CP(_cyc_eB,ypart(a)) fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def fuse_ring_size(expr a,b,c) =
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_com,_len_s) CP(_chg_len,c DIV 10)
+ if b==5:: CP(_mk_bond,72-((c-9) MUL 1.5)) CP(_mk_bond,72+(c-9)) CP(_mk_bond,72+(c-9))
+ elseif b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor
+ elseif b==7:: CP(_mk_bond,360 DIV 7-(c-8))
+ for i==1 upto 4:: CP(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor
+ elseif b==8:: CP(_mk_bond,45-(c-8)) for i==1 upto 5:: CP(_mk_bond,45+((c-8) DIV 3)) endfor fi
+ CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
+enddef;
+%=================================================================================================
+vardef change_bond(expr a,b) =
+ save nCP;
+ if known b::
+ parts_int:=parts_int+1;
+ nCP:=0;
+ if numeric b::
+ if (b>=si)and(b<=bd_)::
+ if a>=parts_int_start::
+ for i==1 upto cntD[a]::
+ if comD[a][i]==_numeric::
+ if frac parD[a][i]==0::
+ com_par(_set_adr,parD[a][i]) com_par(_set_line,b)
+ ef b==dl:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,dr)
+ ef b==dr:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,dl)
+ else:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,b)
+ fi
+ fi
+ endfor
+ else:: com_par(_set_adr,a) com_par(_set_line,b)
+ fi
+ elseif (b>=?3)and(b<=?8[15])::
+ if numeric a::
+ if a>=parts_int_start::
+ for i==1 upto cntD[a]::
+ if comD[a][i]==_numeric::
+ if b==Ph1:: fuse_ring(parD[a][i],6)
+ CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
+ ef b==Ph2:: fuse_ring(parD[a][i],6)
+ CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
+ CP(_set_adr,-5) CP(_set_line,dl)
+ ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11)
+ ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11)
+ ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11)
+ ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11)
+ else:: fuse_ring(parD[a][i],b-?3+3)
+ fi
+ else::
+ if b==?6::
+ if (frac comD[a][i]==0)and(frac parD[a][i]==0)::
+ fuse_ring_bonds((comD[a][i],parD[a][i]),6,4)
+ ef frac comD[a][i]==0:: fuse_ring_bonds((comD[a][i],floor parD[a][i]),6,3)
+ ef frac parD[a][i]==0:: fuse_ring_bonds((floor comD[a][i],parD[a][i]),6,3)
+ else:: fuse_ring_bonds((floor comD[a][i],floor parD[a][i]),6,2)
+ fi
+ ef b==?5::
+ if (frac comD[a][i]==0)and(frac parD[a][i]==0)::
+ fuse_ring_bonds((comD[a][i],parD[a][i]),5,3)
+ ef frac comD[a][i]==0:: fuse_ring_bonds((comD[a][i],floor parD[a][i]),5,2)
+ ef frac parD[a][i]==0:: fuse_ring_bonds((floor comD[a][i],floor parD[a][i]),5,2)
+ fi
+ ef b==?4:: fuse_ring_bonds((comD[a][i],parD[a][i]),4,2)
+ ef b==?6[3]:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,3)
+ ef b==?6[2]:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,2)
+ ef b==?5[2]:: fuse_ring_bonds((comD[a][i],parD[a][i]),5,2)
+ ef b==Ph1:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,4)
+ CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
+ ef b==Ph2:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,4)
+ CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
+ fi
+ fi
+ endfor
+ else::
+ if b==Ph1:: fuse_ring(a,6) CP(_set_adr,-2) CP(_set_line,dl)
+ CP(_set_adr,-4) CP(_set_line,dl)
+ ef b==Ph2:: fuse_ring(a,6) CP(_set_adr,-1) CP(_set_line,dl)
+ CP(_set_adr,-3) CP(_set_line,dl) CP(_set_adr,-5) CP(_set_line,dl)
+ ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11)
+ ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11)
+ ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11)
+ ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11)
+ else:: fuse_ring(a,b-?3+3)
+ fi
+ fi
+ ef pair a::
+ if b==?6:: fuse_ring_bonds(a,6,4)
+ ef b==?5:: fuse_ring_bonds(a,5,3)
+ ef b==?4:: fuse_ring_bonds(a,4,2)
+ ef b==?6[3]:: fuse_ring_bonds(a,6,3)
+ ef b==?6[2]:: fuse_ring_bonds(a,6,2)
+ ef b==?5[2]:: fuse_ring_bonds(a,5,2)
+ ef b==Ph1:: fuse_ring_bonds(a,6,4)
+ CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
+ ef b==Ph2:: fuse_ring_bonds(a,6,4)
+ CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
+ fi
+ fi
+ fi
+ elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
+ fi
+ cntD[parts_int]:=nCP;
+ parts_int %------- Retern value -------
+ fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef change_atom(expr a,b)=
+ save nCP;
+ if known b::
+ parts_int:=parts_int+1;
+ nCP:=0;
+ if numeric b::
+ if (b GT parts_emb_start)and(b<=parts_atom_end):: CPe(a)(_chg_atom,b)
+ ef b==NH:: CPe(a)(_chg_atom,N) if NH<>xNH:: CP(_tmp_line,nl) fi
+ CP(_com,_group_s) CPx(a)(_group_si,H) CP(_com,_group_e)
+ ef b==N!:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,_) CP(_com,_group_e)
+ ef b==N!2:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,!) CP(_com,_group_e)
+ ef b==??:: CP(_com,_group_s) CP(_tmp_rot,35) CPx(a)(_group_si,_)
+ CP(_tmp_rot,-35) CPx(a)(_group_si,_) CP(_com,_group_e)
+ ef b==SOO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_rot,35) CPx(a)(_group_dm,O)
+ CP(_tmp_rot,-35) CPx(a)(_group_dm,O) CP(_com,_group_e)
+ ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CPx(a)(_group_dm,O) CP(_com,_group_e)
+ ef b==n_:: CP(_com,_group_s) CP(_set_add,a_minus) CP(_chg_add,a) CP(_com,_group_e)
+ ef b==p_:: CP(_com,_group_s) CP(_set_add,a_plus) CP(_chg_add,a) CP(_com,_group_e)
+ fi
+ ef pair b::
+ CP(_com,_group_s)
+ if a>=parts_emb_start::
+ for i==1 upto cntD[a]::
+ if comD[a][i]==_numeric::
+ if xpart(b)==_group_wf::
+ if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_wf,ypart(b))
+ else:: CP(_set_adr,floor parD[a][i]) CP(_group_zf,ypart(b))
+ fi
+ ef xpart(b)==_group_zf::
+ if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_zf,ypart(b))
+ else:: CP(_set_adr,floor parD[a][i]) CP(_group_wf,ypart(b))
+ fi
+ else::
+ CP(_set_adr,parD[a][i]) CP(xpart(b),ypart(b))
+ fi
+ else::
+ CP(comD[a][i],parD[a][i])
+ fi
+ endfor
+ else:: CP(_set_adr,a) CP(xpart(b),ypart(b))
+ fi
+ CP(_com,_group_e)
+ ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
+ fi
+ cntD[parts_int]:=nCP;
+ parts_int %------- Retern value -------
+ fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def com_par(expr a,b)= nCP:=nCP+1; comD[parts_int][nCP]:=a; parD[parts_int][nCP]:=b; enddef;
+%-------------------------------------------------------------------------------------------------
+def com_par_ex(expr f)(expr c)(expr a,b)=
+ if c>=parts_emb_start::
+ for i==1 upto cntD[c]::
+ if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
+ ef f==1:: com_par(comD[c][i],parD[c][i]) fi
+ endfor
+ else:: com_par(_set_adr,c) com_par(a,b)
+ fi
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def puts(expr POS)(expr STR)=
+ begingroup
+ save temp_c,temp_p;
+ pair temp_p;
+ string temp_c;
+ temp_p:=POS;
+ nC:=defaultscale*defaultsize;
+ if defaultfont="draw":
+ for i=1 upto length(STR):
+ temp_c:=subc(i,STR);
+ draw_char(temp_c,temp_p,nC,ratio_thickness_char*nC,0);
+ temp_p:=temp_p+(nC*tbl_char_wd[ASCII(temp_c)],0);
+ endfor
+ else:
+ for i=1 upto length(STR):
+ temp_c:=subc(i,STR);
+ temp_picture:=temp_c infont defaultfont scaled defaultscale;
+ addto currentpicture also temp_picture shifted temp_p;
+ temp_p:=temp_p+(lrcorner temp_picture-llcorner temp_picture);
+ endfor
+ fi
+ endgroup
+enddef;
+%=================================================================================================
+def ext_setup=
+ pickup pencircle scaled ext_defaultline;
+ dotlabeldiam:=3;
+ labeloffset:=3;
+ save em;
+ em=defaultscale*defaultsize;
+ defaultfont:=mpfont;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def add_to_molecule(text TXT)=
+ begingroup
+ save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,__,**,=>,<<,/*;
+ numeric A[]dir,B[]up,A[]ang,B[]ang;
+ pair __,p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,B[]up,B[]left,B[]right,B[]down;
+ path B[];
+ ext_setup;
+ def plus = circled_plus_add enddef;
+ def minus = circled_minus_add enddef;
+ def lonepair = lone_pair_add enddef;
+ let ** = scaled;
+ let << = rotated;
+ let => = shifted;
+ __ = (1,0);
+ primarydef a /* b = point b of a enddef;
+ %----------------------------------------------
+ w:=mol_wd; h:=mol_ht; l:=blen; aw:=atom_wd;
+ p0:=(minX,minY);
+ An:=cntA; Bn:=cntB;
+ lonepairdiam:=0.3aw;
+ lonepairspace:=.7aw;
+ circlediam:=.6aw;
+ circlepen:=.2;
+ for i=1 upto cntA:
+ A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]);
+ A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180);
+ endfor
+ for i=1 upto cntB:
+ B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]m:=0.5[B[i]s,B[i]e];
+ B[i]:=B[i]s--B[i]e;
+ B[i]ang:=angB[i]; B[i]up:=dir(angB[i]);
+ B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90);
+ endfor
+ TXT addto mol_stru[cntM] also currentpicture; clearit;
+ endgroup;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def ext_to_font(text TXT)=
+ begingroup
+ save w,h,An,Bn,wd,ht,n,p,am,aw,__,**,<<,=>,/*;
+ pair __,p[];
+ let ** = scaled;
+ let << = rotated;
+ let => = shifted;
+ primarydef a /* b = point b of a enddef;
+ __ = (1,0);
+ %----------------------------------------------------------------------
+ ext_setup;
+ w:=xpart(fsize);
+ h:=ypart(fsize);
+ An:=cntA;
+ Bn:=cntB;
+ w0:=w-2margin_lr;
+ h0:=h-2margin_tb;
+ p0:=(margin_lr,margin_tb);
+ aw:=atom_wd;
+ n:=cntM;
+ for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
+ TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
+ endgroup;
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef circled_plus_add=
+ nA:=circlediam; nB:=circlepen;
+ image(draw fullcircle scaled nA wpcs nB;
+ draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;)
+enddef;
+%--------------------------------------------------------------------
+vardef circled_minus_add=
+ nA:=circlediam; nB:=circlepen;
+ image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;)
+enddef;
+%--------------------------------------------------------------------
+vardef lone_pair_add expr ANG=
+ image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated ANG) wpcs lonepairdiam;)
+enddef;
+%=================================================================================================
+def MCat(expr FW,FH)(text TXT)=
+ save_mposition:=mposition; mposition:=(FW,FH); MC(TXT) mposition:=save_mposition;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def MC(text TXT)=
+ begingroup
+ save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,
+ f_lenT,f_envT,temp_c,factor,m_wd,m_ht,temp_p,defaultsize,defaultscale;
+ string temp_c;
+ pair temp_p;
+ %-----------------------------------------------------------------------------------------------
+ if sw_numbering>=1: ratio_atom_bond:=0.20; fi
+ if (sw_expand=1)or(scan_bit(sw_output,MOL2k))or(scan_bit(sw_output,MOL3k)):
+ expand_set; crR:=1; else: crR:=-ratio_chain_ring;
+ fi
+ cntA:=cntB:=cntC:=cnt_group:=0; strD[0]:="C"; str_cnt:=2000;
+ %-----------------------------------------------------------------------------------------------
+ fig_wd:=xpart(fsize);
+ fig_ht:=ypart(fsize);
+ margin_lr:=xpart(fmargin);
+ margin_tb:=ypart(fmargin);
+ %===============================================================================================
+ read_mcf(0)(TXT,(_com,_term));
+ proc_bond_atom(0)(1);
+ if (cnt_group>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi
+ char_use_check;
+ %-scaling---------------------------------------------------------------------------------------
+ if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling;
+ elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling;
+ else:
+ blen:=3mm;
+ proc_size_setup;
+ if xpart(msize)<1: m_wd:=fig_wd*xpart(msize); else: m_wd:=fig_wd; fi
+ if ypart(msize)<1: m_ht:=fig_ht*ypart(msize); else: m_ht:=fig_ht; fi
+ for i=1 upto 6:
+ proc_skeleton(0); proc_scaling;
+ if (mol_ht/mol_wd)>(m_ht/m_wd):
+ if ypart(msize)>1: factor:=ypart(msize)/mol_ht;
+ else: factor:=((fig_ht-2margin_tb)*ypart(msize))/mol_ht;
+ fi
+ else:
+ if xpart(msize)>1: factor:=xpart(msize)/mol_wd;
+ else: factor:=((fig_wd-2margin_lr)*xpart(msize))/mol_wd;
+ fi
+ fi
+ exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
+ endfor
+ if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi
+ fi
+ %-----------------------------------------------------------------------------------------------
+ for i=1 upto cntA:
+ if addA[i]<>0:
+ temp_c:=char(addA[i]);
+ if temp_c="+": chargeA[i]:=1; elseif temp_c="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
+ else: chargeA[i]:=0;
+ fi
+ endfor
+ %===============================================================================================
+ if scan_bit(sw_output,Fig):
+ %-draw atom-----------------------------------------------------------------------------------
+ if sw_numbering=0: for i=1 upto cntA: draw_atom(i); endfor fi
+ %-draw add to atom----------------------------------------------------------------------------
+ if (not scan_bit(sw_numbering,Atom))and(not scan_bit(sw_numbering,Bond)):
+ for i=1 upto cntA:
+ if addA[i]<>0:
+ nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
+ if numS[i]=0: nB:=.5atom_wd;
+ else: nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i];
+ fi
+ temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
+ draw_char(temp_c,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
+ fi
+ endfor
+ fi
+ %-draw bond-----------------------------------------------------------------------------------
+ for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
+ for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i); fi endfor
+ %-atom numbering------------------------------------------------------------------------------
+ if scan_bit(sw_numbering,Atom):
+ for i=1 upto cntA:
+ if (i>=numbering_start)and(i<=numbering_end):
+ if scan_bit(sw_numbering,Brock): nA:=i-numbering_start+1;
+ elseif scan_bit(sw_numbering,Inverse):
+ nA:=iif(numbering_end<cntA,numbering_end-i+1,cntA-i+1);
+ else: nA:=i;
+ fi
+ erase fill unitsquare xscaled (.8atom_wd*length(decimal(nA)))
+ yscaled atom_wd shifted (posA[i]-(.5atom_wd,.5atom_wd));
+ defaultsize:=.6atom_wd; defaultscale:=.6;
+ puts(posA[i]-(.5atom_wd,.5atom_wd))(decimal(nA));
+ fi
+ endfor
+ fi
+ %-bond numbering------------------------------------------------------------------------------
+ if scan_bit(sw_numbering,Bond):
+ for i=1 upto cntB:
+ if (i>=numbering_start)and(i<=numbering_end):
+ if scan_bit(sw_numbering,Brock): nB:=i-numbering_start+1;
+ elseif scan_bit(sw_numbering,Inverse):
+ nB:=iif(numbering_end<cntB,numbering_end-i+1,cntB-i+1);
+ else: nB:=i;
+ fi
+ erase fill unitsquare yscaled atom_wd xscaled (.8atom_wd*length(decimal(nB)))
+ shifted (.5[posA[sB[i]],posA[eB[i]]]-(.5atom_wd,.5atom_wd));
+ defaultsize:=.6atom_wd; defaultscale:=.6;
+ puts(0.5[posA[sB[i]],posA[eB[i]]]-(.5atom_wd,.5atom_wd))(decimal(nB));
+ fi
+ endfor
+ fi
+ %---------------------------------------------------------------------------------------------
+ if xpart(mposition)>1: sftX:=xpart(mposition)-minX;
+ else: sftX:=margin_lr-minX+(fig_wd-mol_wd-2margin_lr)*xpart(mposition);
+ fi
+ if ypart(mposition)>1: sftY:=ypart(mposition)-minY;
+ else: sftY:=margin_tb-minY+(fig_ht-mol_ht-2margin_tb)*ypart(mposition);
+ fi
+ cntM:=cntM+1;
+ posM[0][cntM]:=(sftX,sftY);
+ posM[1][cntM]:=(minX+sftX,minY+sftY);
+ posM[2][cntM]:=(maxX+sftX,maxY+sftY);
+ wdM[cntM]:=mol_wd;
+ htM[cntM]:=mol_ht;
+ mol_stru[cntM]:=currentpicture;
+ clearit;
+ if cntC>=1:
+ for i=1 upto cntA: if colorA[i]<>0: colorA[i]:=0; fi endfor
+ for i=1 upto cntB: if colorB[i]<>0: colorB[i]:=0; fi endfor
+ fi
+ fi
+ if sw_output>=Calc: proc_calc(0); fi
+ endgroup;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def add_group=
+ if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
+ cnt_group:=cnt_group+1; cnt_group[cnt_group]:=0;
+ store_group(_jp_absA,nE)
+ store_group(_com,_len_s)
+ if lineT<>nb: store_group(_tmp_line,lineT) fi
+ if rotT<>0: store_group(_rot_ang,rotT) fi
+ if lenT<>crR: store_group(_chg_len,lenT)
+ ef bondL<>crR: if bondL>=0: store_group(_chg_len,-bondL) else: store_group(_chg_len,bondL) fi
+ fi
+ if envT<>hz: store_group(_chg_env,envT) fi
+ if lineT=nl: store_group(_chg_len,_size_atom) store_group(_adj_ang,0) fi
+ if lineT<>nb: store_group(_mk_bond,0) fi
+ for i=1 upto cntD[par]: store_group(comD[par][i],parD[par][i]) endfor
+ store_group(_com,_len_e)
+ store_group(_chg_env,hz)
+ store_group(_com,_term)
+ if f_lineT=0: lineT:=si; fi
+ if f_lenT=0: lenT:=crR; fi
+ if f_rotT=0: rotT:=0; fi
+ if f_envT=0: envT:=hz; fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def store_group(expr a,b)=
+ cnt_group[cnt_group]:=cnt_group[cnt_group]+1;
+ com_group[cnt_group][cnt_group[cnt_group]]:=a; par_group[cnt_group][cnt_group[cnt_group]]:=b;
+enddef;
+%=================================================================================================
+def read_group(expr a)(expr n)=
+ save_cnt_group:=cnt_group;
+ save_cntD:=cntD[a];
+ for i=n upto cnt_group:
+ for j=1 upto cnt_group[i]:
+ cntD[a]:=cntD[a]+1; comD[a][cntD[a]]:=com_group[i][j]; parD[a][cntD[a]]:=par_group[i][j];
+ endfor
+ endfor
+ proc_bond_atom(a)(save_cntD+1);
+ if cnt_group>save_cnt_group: read_group(a)(save_cnt_group+1); fi
+enddef;
+%=================================================================================================
+def draw_frame(expr PS,LX,LY,PN)=
+ draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS withpen pensquare scaled PN;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def draw_corner(expr PS,LX,LY,PN)=
+ draw( 0, 0) shifted PS wpcs PN; draw(LX, 0) shifted PS wpcs PN;
+ draw(LX,LY) shifted PS wpcs PN; draw( 0,LY) shifted PS wpcs PN;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def proc_size_setup=
+ atom_wd:= blen*ratio_atom_bond+offset_atom;
+ wedge_wd:= blen*ratio_wedge_bond+offset_wedge;
+ hash_gap:= blen*ratio_hashgap_bond+offset_hash_gap;
+ bondgap:= blen*ratio_bondgap_bond+offset_bond_gap;
+ bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def proc_scaling=
+ minX:=minY:=4095;
+ maxX:=maxY:=-4095;
+ for i=1 upto cntA:
+ xpos:=xpart(posA[i]);
+ ypos:=ypart(posA[i]);
+ if numS[i]<>0:
+ nU:=nD:=nP:=nL:=nR:=0;
+ for j=1 upto length(strD[numS[i]]):
+ temp_c:=subc(j,strD[numS[i]]);
+ if (temp_c="^"): nU:=.5atom_wd;
+ elseif (temp_c="_"): nD:=.5atom_wd;
+ elseif (temp_c<>"{")and(temp_c<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(temp_c)];
+ fi
+ endfor
+ if (angX[i]<=90)or(angX[i]>=270): nR:=nP; else: nL:=nP; fi
+ if (xpos-nL+.5atom_wd)<minX: minX:=xpos-nL+.5atom_wd; fi
+ if (xpos+nR-.5atom_wd)>maxX: maxX:=xpos+nR-.5atom_wd; fi
+ if (ypos-nD-.5atom_wd)<minY: minY:=ypos-nD-.5atom_wd; fi
+ if (ypos+nU+.5atom_wd)>maxY: maxY:=ypos+nU+.5atom_wd; fi
+ else: if xpos<minX: minX:=xpos; fi if xpos>maxX: maxX:=xpos; fi
+ if ypos<minY: minY:=ypos; fi if ypos>maxY: maxY:=ypos; fi
+ fi
+ endfor
+ mol_wd:=maxX-minX; mol_ht:=maxY-minY;
+enddef;
+%-------------------------------------------------------------------------------------------------
+def char_use_check=
+ for i=1 upto 128: f_char[i]:=0; endfor
+ if sw_numbering>=1: for j=a_zero upto a_nine: f_char[j]:=1; endfor
+ else:
+ for i=1 upto cntA:
+ if numS[i]<>0:
+ for j=1 upto length(strD[numS[i]]): f_char[ASCII(subc(j,strD[numS[i]]))]:=1; endfor
+ fi
+ endfor
+ fi
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def proc_bond_atom(expr a)(expr n)=
+ f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
+ bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
+ addAT:=markA:=markB:=saveA:=saveB:=0;
+ %-----------------------------------------------------------------------------------------------
+ for i=n upto cntD[a]: com:=comD[a][i]; par:=parD[a][i];
+ if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom(0);
+ ef com=_set_adr: adrT:=par;
+ ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
+ ef par=_rest: markA:=saveA; markB:=saveB;
+ ef par=_moff: markA:=markB:=0;
+ ef par=_term: termA;
+ ef par=_len_s: temp_lenE:=bondL; ef par=_len_e: bondL:=temp_lenE;
+ ef par=_len_ss: temp_lenF:=bondL; ef par=_len_ee: bondL:=temp_lenF;
+ ef par=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
+ if lenT<>crR: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
+ ef par=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0;
+ lineT:=si; lenT:=crR;
+ fi
+ ef com=_set_atom: strAT:=par;
+ ef com=_group_si: add_group;
+ ef com=_group_dm: lineT:=dm; add_group;
+ ef com=_group_wf: lineT:=wf; add_group;
+ ef com=_group_zf: lineT:=zf; add_group;
+ ef com=_jp_bond: termA; nA:=getB(par); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
+ ef com=_jp_atom: termA; nA:=getA(par); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
+ ef com=_jp_absA: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
+ ef com=_chg_atom: numS[getA(adrT)]:=parD[par][1];
+ ef com=_chg_len: if par=_ring_len: bondL:=ringL; else: bondL:=par; fi
+ ef com=_get_len: if par=_tmp_len: if bondL=crR: bondL:=lenT; fi
+ ef par=_ring_len: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
+ else: ringL:=lenB[getB(par)]; fi
+ ef com=_tmp_len: lenT:=par;
+ ef com=_set_line: lineB[getB(adrT)]:=par;
+ ef com=_tmp_line: lineT:=par;
+ ef com=_tmp_rot: rotT:=par;
+ ef com=_cyc: check_adrA(getA(par)); add_atom(getA(par));
+ ef com=_cyc_eB: add_atom(eB[getB(par)]);
+ ef com=_cyc_sB: add_atom(sB[getB(par)]);
+ ef com=_chg_env: envB:=par;
+ ef com=_tmp_env: envT:=par;
+ ef com=_set_colorA: colorA[getA(adrT)]:=par;
+ ef com=_set_colorB: colorB[getB(adrT)]:=par;
+ ef com=_set_add: addAT:=par;
+ ef com=_chg_add: addA[getA(par)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(par)]:=rotT; fi
+ else:
+ fi
+ endfor
+enddef;
+%-------------------------------------------------------------------------------------------------
+def add_atom(expr n)=
+ cntB:=cntB+1; lineB[cntB]:=lineT; lineT:=si;
+ if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi
+ if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT;
+ addA[cntA]:=addAT; addAT:=strAT:=add_rot[cntA]:=0;
+ if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
+ else: f_bra:=0; fi
+ if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def check_adrA(expr n)=
+ if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi
+enddef;
+def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def proc_skeleton(expr a)=
+ markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=0;
+ envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
+ angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
+ %-----------------------------------------------------------------------------------------------
+ for i=1 upto cntD[a]: com:=comD[a][i]; par:=parD[a][i];
+ if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par,1);
+ ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
+ ef par=_rest: markA:=saveA; markB:=saveB;
+ ef par=_moff: markA:=markB:=0; ef par=_term: termB;
+ ef par=_group_e: lineT:=si; lenT:=crR; rotT:=envT:=0;
+ fi
+ ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
+ ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
+ ef com=_jp_absA: adrT:=par; posBs:=posA[adrT];
+ angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
+ ef com=_adj_ang: angT:=adjust_ang(angT);
+ ef com=_rot_ang: if par>-3700: angT:=(angT+par) mod 360; else: angT:=(par+4095) mod 360; fi
+ ef com=_tmp_rot: rotT:=par;
+ ef com=_group_si: rotT:=0;
+ ef com=_group_wf: rotT:=0;
+ ef com=_chg_env: envB:=par;
+ ef com=_tmp_env: envT:=par;
+ ef com=_cyc: add_bond(angle(posA[getA(par)]-posBs)-angT,0);
+ ef com=_cyc_sB: add_bond(angle(posA[sB[getB(par)]]-posBs)-angT,0);
+ ef com=_cyc_eB: add_bond(angle(posA[eB[getB(par)]]-posBs)-angT,0);
+ else:
+ fi
+ endfor
+enddef;
+%-------------------------------------------------------------------------------------------------
+def add_bond(expr ROT,FLG)=
+ if ROT=_arrange_ang: nA:=arrange_ang(angT mod 360); else: nA:=ROT; fi
+ if f_bra=0:
+ adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
+ angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
+ else: f_bra:=0;
+ fi
+ cntB:=cntB+1;
+ if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi
+ if FLG=1:
+ if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
+ else:
+ nA:=lenB[cntB];
+ if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
+ posBe:=sfrt(posBs,nA*blen+nB,angT);
+ fi
+ posA[cntA+1]:=posBe; f_term:=0;
+ else: f_term:=1;
+ fi
+ posBs:=posBe;
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef arrange_ang(expr n)=
+ if cntB=0: angT:=(angT-180) mod 360; 180
+ else:
+ if envB>=parts_emb_start: parD[envB][cntB-temp_cntB+3]
+ else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
+ ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
+ ef abs(envB)<=180: envB fi
+ fi
+ fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef;
+%=================================================================================================
+vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef;
+vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi enddef;
+%-------------------------------------------------------------------------------------------------
+def termA=
+ if f_term=0:
+ if f_bra=0:
+ cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
+ addAT:=strAT:=rotT:=0;
+ else: f_bra:=0;
+ fi
+ f_term:=1;
+ fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def termB=
+ if f_term=0: if f_bra=0:cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef glu_atom(expr NUM)=
+ if numS[NUM]<>0: nE:=angT mod 90; nF:=0.5atom_wd;(iif(nE<45,sind(nE),cosd(nE))*nF)++nF else: 0 fi
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def draw_atom(expr NUM)=
+ begingroup
+ if numS[NUM]<>0:
+ save slen,f_wd,f_ht,r_ff,pos_a,pos_c,temp_c,temp_s,dir_str;
+ string temp_c,temp_s;
+ pair pos_a,pos_c;
+ %-------------------------------------------------------
+ temp_s:=strD[numS[NUM]]; slen:=length(temp_s); nA:=angX[NUM];
+ dxA[NUM]:=dir_str:=iif((nA<=90)or(nA>=270),1,-1);
+ wdA[NUM]:=nC:=0; pos_c:=(0,0);
+ pos_a:=posA[NUM]-(.5atom_wd*dir_str,.5atom_wd);
+ if atomfont<>"draw":
+ atom_picture:="C" infont atomfont;
+ r_ff:=atom_wd/(ypart(ulcorner atom_picture)-ypart(llcorner atom_picture));
+ fi
+ for i=1 upto slen:
+ if nC=0:
+ temp_c:=subc(i,temp_s);
+ if (dir_str=-1)and(temp_c="{"):
+ nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,temp_s)="}"; endfor
+ fi
+ else: nC:=nC-1; temp_c:=subc(nD+nC,temp_s);
+ fi
+ if temp_c="_": pos_c:=iif(pos_c=(0,0),(0,-.5atom_wd),(0,0));
+ elseif temp_c="^": pos_c:=iif(pos_c=(0,0),(0, .5atom_wd),(0,0));
+ elseif (temp_c<>"{")and(temp_c<>"}"):
+ if atomfont="draw":
+ f_wd:=atom_wd*tbl_char_wd[ASCII(temp_c)];
+ if dir_str=-1: pos_a:=pos_a-(f_wd,0); fi
+ draw_char(temp_c,pos_a+pos_c,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
+ if scan_bit(sw_frame,Atom): draw_frame(pos_a+pos_c,f_wd,atom_wd,thickness_frame); fi
+ if dir_str=1: pos_a:=pos_a+(f_wd,0); fi
+ else:
+ atom_picture:=temp_c infont atomfont;
+ f_wd:=(xpart(lrcorner atom_picture)-xpart(llcorner atom_picture))*r_ff;
+ f_ht:=(ypart(urcorner atom_picture)-ypart(llcorner atom_picture))*r_ff;
+ if dir_str=-1: pos_a:=pos_a-(f_wd,0); fi
+ addto currentpicture also atom_picture scaled (r_ff*(1-2ratio_atomgap_atom))
+ shifted (pos_a+pos_c+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom))
+ Cp(colorA[NUM]);
+ if scan_bit(sw_frame,Atom): draw_frame(pos_a+pos_c,f_wd,f_ht,thickness_frame); fi
+ if dir_str=1: pos_a:=pos_a+(f_wd,0); fi
+ fi
+ wdA[NUM]:=wdA[NUM]+f_wd;
+ fi
+ endfor
+ fi
+ endgroup
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def draw_bond(expr NUM)=
+ begingroup
+ save ww,aw,ap,am,ang,col,len,Ls,Le,pA,zA,zL;
+ pair pA,Ls,Le;
+ path zA,zL;
+ %-----------------------------------------------------------------------------------------------
+ nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM];
+ col:=colorB[NUM]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90; aw:=atom_wd;
+ %-----------------------------------------------------------------------------------------------
+ if (numS[nS]=0)and(numS[nE]=0)or(sw_numbering>=1):
+ Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
+ ef numS[nS]=0: Le:=zL intersectionpoint frame_str(nE); Ls:=posA[nS]; pA:=(.15,1);
+ ef numS[nE]=0: Ls:=zL intersectionpoint frame_str(nS); Le:=posA[nE]; pA:=(0,.85);
+ else: Ls:=zL intersectionpoint frame_str(nS); Le:=zL intersectionpoint frame_str(nE); pA:=(0,1);
+ fi
+ zA:=Ls--Le; len:=length(Le-Ls);
+ %-----------------------------------------------------------------------------------------------
+ pickup pencircle scaled bond_pen_wd;
+ if (nL=si)or(scan_bit(sw_abbreviate,Bond)): draw zA Cp(col);
+ ef nL=dl: draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col);
+ ef nL=dr: draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col);
+ ef nL=dm: draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col);
+ ef nL=db: nA:=iif(((ang-angX[nS]) mod 360)<=180,ap,am);
+ draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,nA) Cp(col);
+ ef nL=tm: draw zA Cp(col);draw sfrt(zA,bondgap,ap) Cp(col); draw sfrt(zA,bondgap,am) Cp(col);
+ ef nL=wf: fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col);
+ ef nL=wb: fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col);
+ ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
+ ef nL=bz: bz_put(sfrt(Ls,ww,ap),sfrt(Le,ww,ap),sfrt(Ls,ww,am),sfrt(Le,ww,am));
+ ef nL=zf: wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am));
+ ef nL=zb: wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap));
+ ef nL=dt: for i=0 step .75hash_gap/len until 1: drawdot i[Ls,Le] Cp(col); endfor
+ ef nL=wv: nA:=3bond_pen_wd; nB:=len/nA;
+ draw Le for i=1 upto nB:
+ ..controls(((i-.5)/nB)[sfrt(Le,nA,iif(odd(i),ap,am)),sfrt(Ls,nA,iif(odd(i),ap,am))])
+ ..(i/nB)[Le,Ls] endfor ..Ls Cp(col);
+ ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww Cp(col);
+ ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww Cp(col);
+ ef nL=bd_r: draw zA wpcs .65bondgap Cp(col);
+ ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col);
+ ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col);
+ ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA Cp(col);
+ ef nL=dl_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap;
+ draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col);
+ ef nL=dr_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap;
+ draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col);
+ ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap;
+ draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col);
+ ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
+ fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col);
+ ef nL=wb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
+ fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col);
+ ef nL=zf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
+ wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am));
+ ef nL=zb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
+ wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap));
+ ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap;
+ draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
+ ef nL=nb:
+ %-- bond type for glycan ----------------------------------------------------------------------
+ ef nL=arc_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0) Cp(col);
+ ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le Cp(col);
+ ef nL=arc_lbr: draw posA[nS]+(0,iif(numS[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw)
+ ..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw)
+ --posA[nE]+(0,iif(numS[nE]=0,0,-.6aw)) Cp(col);
+ ef nL=arc_ltr: draw posA[nS]+(0,iif(numS[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
+ ..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw)
+ --posA[nE]+(0,iif(numS[nE]=0,0,.6aw)) Cp(col);
+ %----------------------------------------------------------------------------------------------
+ fi
+ endgroup
+enddef;
+%------------------------------------------------------------------------------------------------
+def wz_put(expr PA,PB,PD)=
+ for i=0 upto len/hash_gap:
+ nA:=hash_gap*i/len; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/len;
+ if nD>((len-hash_gap)/len): nD:=1; fi
+ fill nA[PB,PA]--nA[PD,PA]--nD[PD,PA]--nD[PB,PA]--cycle Cp(col);
+ endfor
+enddef;
+%------------------------------------------------------------------------------------------------
+def bz_put(expr PA,PB,PC,PD)=
+ for i=0 upto len/hash_gap:
+ nA:=hash_gap*i/len; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/len;
+ fill nA[PB,PA]--nA[PD,PC]--nD[PD,PC]--nD[PB,PA]--cycle Cp(col);
+ endfor
+enddef;
+%------------------------------------------------------------------------------------------------
+vardef frame_str(expr NUM)=
+ nA:=1.12atom_wd; nB:=wdA[NUM]+.12atom_wd;
+ ((0,0)--(nB,0)--(nB,nA)--(0,nA)--cycle) shifted
+ (posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA))
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def char_size_set(expr WD)(expr HT)(expr STR)=
+ for j=1 upto length(STR):
+ nA:=ASCII(subc(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT;
+ endfor
+enddef;
+%-------------------------------------------------------------------------------------------------
+char_size_set( 1)( 1)("CGHMNOQW");
+char_size_set( .9)( 1)("ABDFIJKPRSTUVXY/><#\%@");
+char_size_set( .8)( 1)("ELZ&");
+char_size_set( .7)( 1)(" ()[]{}0123456789nh=tfg?~^");
+char_size_set( .7)( .9)("$");
+char_size_set( .7)( .7)("-+*_");
+char_size_set(.45)(.95)("l");
+char_size_set(.75)( .8)("opq");
+char_size_set( .8)( .8)("e");
+char_size_set( .9)( .8)("wm");
+char_size_set( .7)( .8)("abdcksuvrxyz");
+char_size_set(.35)( .9)("i");
+char_size_set( .5)( .9)("j");
+char_size_set(.35)( 1)("!|");
+char_size_set( .4)( 1)(".,:;'`");
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def draw_char(expr CHR,POS,WD,PEN,NUM)=
+begingroup
+save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,zO,zOh,pos,dw,dwh,dwv,cdw,sC;
+path zO,zOh,zOa;
+string sC;
+pair Z[],pos;
+%-------------------------------------------------------------------------------------------------
+def dw expr p = draw (p) shifted pos Cp(colorA[NUM]) enddef;
+def dwv expr p = draw (p) withpen penrazor scaled fP shifted pos Cp(colorA[NUM]) enddef;
+def dwvs (expr n)expr p=
+ draw (p) withpen penrazor scaled fP scaled n shifted pos Cp(colorA[NUM]) enddef;
+def dwh expr p=draw (p) withpen penrazor rotated 90 scaled fP shifted pos Cp(colorA[NUM]) enddef;
+def cdw expr p=cutdraw (p) shifted pos Cp(colorA[NUM]) enddef;
+%-------------------------------------------------------------------------------------------------
+sC:=CHR; fP:=PEN; hP:=0.5fP;
+aW:=WD*tbl_char_wd[ASCII(sC)]*(1-2ratio_atomgap_atom);
+aH:=WD*tbl_char_ht[ASCII(sC)]*(1-2ratio_atomgap_atom);
+pos:=POS+(WD*ratio_atomgap_atom,WD*ratio_atomgap_atom);
+%-------------------------------------------------------------------------------------------------
+fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH;
+Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z06:=(hW,aH); Z07:=(hW, 0);
+Z08:=( 0,hH); Z09:=(hP,hH); Z10:=(fW,hH); Z11:=(hW,aW); Z12:=( 0,fH); Z13:=(hP,fH); Z14:=(hW,fH);
+Z15:=(fW,aH); Z16:=(aW,fH); Z17:=(aW,hH); Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z21:=(fW,hP);
+Z22:=(fW,fH); Z23:=(hW,fW);
+%-------------------------------------------------------------------------------------------------
+zO:=Z10..(.8aW,fH-.5hP)..tension 1.5..(.2aW,fH-.5hP)..Z09..
+ (.2aW,1.5hP)..tension 1.5..(.8aW,1.5hP)..cycle;
+zOh:=(hP,.25aH)..Z19..(fW,.25aH)..Z20..cycle;
+zOa:=(hP,.35aH)..(hW,hP)..(fW,.35aH)..(hW,.7aH)..cycle;
+%-------------------------------------------------------------------------------------------------
+ppcs fP;
+if sC="A": dwvs(1.14) Z02--Z06--Z05; dw .33[Z02,Z06]--.33[Z05,Z06];
+ef sC="B": dw Z13--Z14{right}..(.9fH,.75aH)..{left}Z20--Z09--Z20{right}..(.9fH,.25aH)..
+ {left}Z19--Z03; dwv Z02--Z18;
+ef sC="C": cdw sbp(.05,.95)zO;
+ef sC="D": dw Z13--Z14..Z10..Z19--Z03; dwv Z02--Z18;
+ef sC="E": pickup pensquare scaled fP; dw Z21--Z03--Z13--Z22; dw Z09--Z10;
+ef sC="F": dwh Z12--Z16; dwh (0,.45aH)--(fW,.45aH); dw Z02--Z13;
+ef sC="G": cdw sbp(.06,.97)zO; dwh bot Z20-- bot Z17;
+ef sC="H": dwv Z02--Z18; dw Z09--Z10; dwv Z05--Z15;
+ef sC="I": dwv Z19--Z14; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH);
+ef sC="J": cdw Z09..(hP,.4aH){down}..{right}Z19{right}..{up}(fW,.4aH)..Z15;
+ef sC="K": cdw Z02--Z18; cdw .35[.45[Z02,Z18],Z16]--Z05; cdw .35[Z02,Z18]--Z16;
+ef sC="L": dwh Z04--Z01; dwv Z02--Z18;
+ef sC="M": dwv Z02--Z18; dwvs(1.14) Z18--Z19--Z15; dwv Z15--Z05;
+ef sC="N": dwv Z02--Z18; dwv Z05--Z15; dwvs(1.4) (1.4hP,aH)--(aW-1.4hP,0);
+ef sC="O": dw zO;
+ef sC="P": dwv Z02--Z18; dw Z13--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
+ef sC="Q": dw zO; dw (.6aW,.4aH)--Z05;
+ef sC="R": dwv Z02--Z18; dw Z13--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
+ cdw Z05{up}..{left}(hW,.44aH);
+ef sC="S": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ef sC="T": dwh Z12--Z16; dwv .5[Z12,Z16]--Z07;
+ef sC="U": cdw Z18..Z09{down}..{right}Z19{right}..{up}Z10..Z15;
+ef sC="U": cdw Z18..(hP,.4fH){down}..{right}Z19{right}..{up}(fW,.4fH)..Z15;
+ef sC="V": dwvs(1.2) Z18--Z07--Z15;
+ef sC="W": dwvs(1.08) Z18--(.25aW,0)--Z06--(.75aW,0)--Z15;
+ef sC="X": dwvs(1.4) Z18..Z05; dwvs(1.4) Z02..Z15;
+ef sC="Y": dwvs(1.2) Z18--Z20--Z15; dwv Z20--Z07;
+ef sC="Z": dwh Z12--Z16; dwvs(1.4) (1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z01--Z04;
+ef sC="a": dw Z19..Z10..Z14..Z09..cycle; dwv Z05--Z15;
+ef sC="b": dw Z19..Z10..Z11..Z09..cycle; dwv Z02--(hP,1.3aH)
+ef sC="c": cdw sbp(.06,.94)Z10..Z14..Z09..Z19..cycle;
+ef sC="d": dw Z19..Z10..Z11..Z09..cycle; dwv Z05--(fW,1.3aH);
+ef sC="e": cdw sbp(0,.92)Z10..Z14..Z09..Z19..cycle; dw Z10--Z09;
+ef sC="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z08--Z17;
+ef sC="g": dw zOa; dw sbp(0,.5)zOh shifted (0,-.5fH); cdw (aW-hP,.7aH)--(aW-hP,-.25aH);
+ef sC="h": cdw Z02..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z05; dwv (hP,.3aH)--Z18;
+ef sC="i": dwv Z07--(hW,.7aH); ppcs 1.4fP; dw Z14;
+ef sC="j": cdw (fW,.7aH)--Z21..(.25aW,-.66fP)..Z03; ppcs 1.4fP; dw Z22;
+ef sC="k": dwv Z02--(hP,1.3fH); cdw .5[Z02,Z18]--Z05; cdw .5[Z02,Z18]--Z16;
+ef sC="l": dwv Z07--Z06; dwh Z14--Z13; dwh Z19--Z21;
+ef sC="m": cdw Z02..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z07;
+ cdw (hW,.6aH){up}..(.7aW,aH-hP)..{down}(fW,.6aH)..Z05; dwv (hP,.3aH)--(hP,aH);
+ef sC="n": cdw Z02{up}..(hW,.8fH)..{down}(fW,.5aH)..Z05; dwv (hP,0)--(hP,.8aH);
+ef sC="o": dw Z19..Z10..Z14..Z09..cycle;
+ef sC="p": dw Z19..Z10..Z14..Z09..cycle; dwv (hP,aH)--(hP,-.3aH);
+ef sC="q": dw Z19..Z10..Z14..Z09..cycle; dwv (fW,aH)--(fW,-.3aH);
+ef sC="r": cdw (sbp(.33,.72)Z19..Z10..Z14..Z09..cycle) shifted(0,-hP); dwv Z02--Z18;
+ef sC="s": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ef sC="t": dwv Z07--Z06; dwh (0,.66aH)--(aW,.66aH);
+ef sC="u": cdw Z18..(hP,.55aH){down}..Z19..(fW,.55aH){up}..Z15; dwv Z15--Z05;
+ef sC="v": dwv Z18--Z07--Z15;
+ef sC="w": dwv Z18--(.25aW,0)--Z06--(.75aW,0)--Z15;
+ef sC="x": dwvs(1.4) Z18--Z05; dwvs(1.4) Z15--Z02;
+ef sC="y": dwvs(1.4) (Z18--Z20) shifted (0,-.3aH); dwvs(1.4) (Z15--Z02) shifted (0,-.3aH);
+ef sC="z": dwh Z12--Z16; dwvs(1.4) (1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z01--Z04;
+ef sC="0": dw Z09...Z14...Z10...Z19...cycle;
+ef sC="1": dwv Z07--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP);
+ef sC="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z14..(hP,.65aH); dwh Z04--Z01;
+ef sC="3": cdw sbp(0,.75)zOh; cdw sbp(.25,.98)zOh shifted (0,hH-hP); dwh (.3aW,hH)--Z20;
+ef sC="4": dwh (0,.25aH)--(aW,.25aH); dwv (.75aW,0)--(.75aW,aH)--(1.2hP,.25aH+hP);
+ dwv (.75aW+.5hP,aH)--(1.7hP,.25aH+hP);
+ef sC="5": dwh Z12--Z16; dwv Z13--(hP,.55fH);
+ cdw (.5hP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH);
+ef sC="6": dw Z19..(fW,.5fW)..Z23..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z06;
+ef sC="7": dwh (0,.fH)--Z16; dwvs(1.2) (aW-1.2hP,aH-fP)--(.4aW,0);
+ef sC="8": dw zOh; dw (hP,.75aH)...Z14...(fW,.75aH)...Z20...cycle;
+ef sC="9": dw (Z19..(fW,.5fW)..Z23..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z07;
+ef sC=" ":
+ef sC=".": ppcs 1.4fP; dw Z19;
+ef sC=",": dw (hW+.5fP,hP)..(hW+.3fP,-fP)..(hW-.5fP,hP-2fP); ppcs 1.4fP; dw Z19;
+ef sC="'": dw (hW+.5fP,fH)..(hW+.3fP,fH-fP)..(hW-.5fP,fH-2fP); ppcs 1.4fP; dw Z14;
+ef sC="`": dw (hW-.5fP,fH-2fP)..(hW-.3fP,fH-fP)..(hW+.5fP,fH); ppcs 1.4fP; dw (hW,fH-2fP);
+ef sC=":": ppcs 1.4fP; dw (hW,.2aH); dw (hW,.8aH);
+ef sC=";": dw (hW+hP,.2aH)..(hW-hP,.2aH-2fP); ppcs 1.4fP; dw (hW,.2aH); dw (hW,.8aH);
+ef sC="(": dw Z19...Z09...Z14;
+ef sC=")": dw Z19...Z10...Z14;
+ef sC="[": dwv Z07--Z06; dwh Z14--Z22; dwh Z19--Z21;
+ef sC="]": dwv Z07--Z06; dwh Z14--Z13; dwh Z03--Z19;
+ef sC="{": dw Z19..(.3aW,.2aH)..(.3aW,.45aH)..(.2aW,.5aH)..(.3aW,.55aH)..(.3aW,.8aH)..Z14;
+ef sC="}": dw Z19..(.7aW,.2aH)..(.7aW,.45aH)..(.8aW,.5aH)..(.7aW,.55aH)..(.7aW,.8aH)..Z14;
+ef sC="<": cdw Z16--Z08--Z04;
+ef sC=">": cdw Z01--Z17--Z12;
+ef sC="-": dwh Z09--Z10;
+ef sC="=": dwh (hP,.3aH)--(fW,.3aH); dwh (hP,.6aH)--(fW,.6aH);
+ef sC="/": dw Z22..Z01;
+ef sC="+": dwv Z19--Z14; dwh Z09--Z10;
+ef sC="*": dw Z19--Z14; dw Z09--Z10; dw (.2aW,.2aH)--(.8aW,.8aH); dw (.2aW,.8aH)--(.8aW,.2aH);
+ef sC="$": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ dwv (hW,-fP)--(hW,fH+1.5fP);
+ef sC="#": dwv (.3aW,0)--(.3aW,aH); dwv (.7aW,0)--(.7aW,aH);
+ dwh (0,.3aH)--(aW,.3aH); dwh (0,.7aH)--(aW,.7aH);
+ef sC="!": dwv Z06--(hW,.25aH); ppcs 1.4fP; dw Z07;
+ef sC="?": cdw (hP,.75fH)..(hW,aH)..(fW,.75fH)..(hW,.4fH)--(hW,.2fH); ppcs 1.4fP; dw Z07;
+ef sC="|": dwv Z07--Z06;
+ef sC="\": dw Z13--Z21;
+ef sC="%": dw Z22..Z01; dw fullcircle scaled 2.7fP shifted (.2fH,.9fH);
+ dw fullcircle scaled 2.7fP shifted (.73fH,.20fH);
+ef sC="~": dw (hP,.8aH)..(.3aW,.9aH)..(.6aW,.7aH)..(fW,.8aH);
+ef sC="&": cdw Z21..(hW,.35aH)..(.25aW,.75aH)..(hW,.fH)..(.75aW,.75fH)..(hP,.3aH)..(hW,.hP)..Z10;
+ef sC="@": cdw sbp(0,.7)zO; dwv (fW,hH)--(fW,0);
+ dw (fW,.45aH)..(.7aW,.75aH)..(.3aW,.45aH)..(.7aW,.15aH)..cycle;
+ef sC="_": dwh Z01--Z04;
+ef sC="^": dw (hP,.6aH)--(.5aW,fH)--(fW,.6aH);
+else:
+fi
+endgroup
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def warning_bond(expr a)=
+ if addA[a]=0:
+ warning("A"&decimal(a)&" ( "&fsl(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
+ fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef erase_brace(expr ATOM)=
+ save temp_c,temp_s;
+ string temp_c,temp_s;
+ temp_s:="";
+ if (length(ATOM)>=4)and(ATOM<>"COOH"):
+ for i=1 upto length(ATOM):
+ temp_c:=subc(i,ATOM);
+ if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^")
+ and(temp_c<>"+")and(temp_c<>"-"):
+ temp_s:=temp_s&temp_c; fi
+ endfor
+ temp_s
+ else: ATOM
+ fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef erase_space(expr TXT)=
+ save temp_c,temp_s;
+ string temp_c,temp_s;
+ temp_s:="";
+ for i=1 upto length(TXT):
+ temp_c:=subc(i,TXT);
+ if temp_c=" ": temp_s:=temp_s&"_"; else: temp_s:=temp_s&temp_c; fi
+ endfor
+ temp_s
+enddef;
+%=================================================================================================
+def proc_calc(expr n)=
+ begingroup
+ save knownA,tmp_wtp;
+ num_MW:=num_MI:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0;
+ nE:=parts_emb_start;
+ for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
+ for i=1 upto cntA:
+ knownA:=bond_cnt:=0;
+ nS:=numS[i];
+ for j=1 upto cntB:
+ if (lineB[j]>=dl)and(lineB[j]<=dm_): bondC[j]:=2;
+ ef lineB[j]=tm: bondC[j]:=3;
+ ef (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0;
+ ef lineB[j]=0: bondC[j]:=0;
+ else: bondC[j]:=1;
+ fi
+ if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi
+ endfor
+ Bcnt[i]:=bond_cnt;
+ if ((nS=0)or(nS=(C-nE)))and(bond_cnt<4):
+ hideH[i]:=4-bond_cnt; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0;
+ fi
+ if nS=0: if bond_cnt>4: warning_bond(i) fi
+ ef nS=(O-nE): if bond_cnt<>2: warning_bond(i) fi
+ ef nS=(N-nE): if (bond_cnt<>3)and(bond_cnt<>5): warning_bond(i) fi
+ ef nS=(S-nE): if (bond_cnt<>2)and(bond_cnt<>4)and(bond_cnt<>6): warning_bond(i) fi
+ ef nS=(H-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(OH-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(COOH-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(NH2-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(CN-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(P-nE): if bond_cnt<>5: warning_bond(i) fi
+ ef nS=(C-nE): if bond_cnt>4: warning_bond(i) fi
+ ef nS=(F-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(Cl-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(Br-nE): if bond_cnt<>1: warning_bond(i) fi
+ fi
+ for j=1 upto tbl_group_end:
+ if strD[nS]=tbl_atom_str[j]:
+ if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
+ else:
+ for k=1 upto tbl_atom[j]:
+ sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
+ if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
+ endfor
+ fi
+ knownA:=1;
+ fi
+ exitif knownA=1;
+ endfor
+ if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
+ endfor
+ %-------------------------------------------------------------------------------------
+ sumA[2]:=sumA[2]+hideH_cnt;
+ if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
+ for i=1 upto tbl_atom_max:
+ if sumA[i]>=1:
+ num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
+ cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
+ fi
+ endfor
+ cal_MW:=substring (0,8) of decimal(num_MW); cal_MI:=substring (0,10) of decimal(num_MI);
+ %---------------------------------------------------------------------------------------
+ endgroup
+enddef;
+%=================================================================================================
+def proc_info_out(expr f)=
+ message "["&decimal(char_num)&"]:"&inf_EN;
+ if (f=1)or(f=2): file_name_output:=jobname&"-info.aux";
+ ef f=3: file_name_output:=jobname&"-data.aux";
+ fi
+ %--------------------------------------------------------------------------------------
+ if (char_num=1)and(f=2):
+ printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ;
+ fi
+ %--------------------------------------------------------------------------------------
+ for i=1 upto aux_max: exitif tag[i]="";
+ if i=1: printf "" else: &aux_delimiter fi
+ if (f=1)or(f=3): &tag[i]&":" fi
+ %-------------------------------------------
+ if tag[i]="J": & jobname
+ ef tag[i]="C": & decimal(char_num)
+ ef tag[i]="mw": & cal_MW
+ ef tag[i]="fm": & cal_FM
+ ef tag[i]="mi": & cal_MI
+ ef tag[i]="w": & decimal(xpart(fsize))
+ ef tag[i]="h": & decimal(ypart(fsize))
+ ef tag[i]="w1": & decimal(mol_wd)
+ ef tag[i]="h1": & decimal(mol_ht)
+ ef tag[i]="An": & decimal(cntA)
+ ef tag[i]="Bn": & decimal(cntB)
+ ef tag[i]="mc": & mc
+ %-------------------------------------------
+ ef tag[i]="NO": & inf_NO
+ ef tag[i]="EN": & inf_EN
+ ef tag[i]="JN": & inf_JN
+ ef tag[i]="MW": & inf_MW
+ ef tag[i]="MI": & inf_MI
+ ef tag[i]="FM": & inf_FM
+ ef tag[i]="CAS": & inf_CAS
+ ef tag[i]="USE": & inf_USE
+ ef tag[i]="EXA": & inf_EXA
+ ef tag[i]="EXB": & inf_EXB
+ fi
+ endfor ;
+ if f=3: printf "+";
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor
+ printf "+-----------------------------------------------------------------------------";
+ fi
+enddef;
+%=================================================================================================
+def proc_report_out(expr f)=
+ message "["&decimal(char_num)&"]:"&inf_EN;
+ if f=1: file_name_output:="temp-report.aux";
+ else: file_name_output:=jobname&"-report.txt";
+ fi
+ printf "===========================================================================";
+ printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN&" / file = "& file_name_input;
+ if mc_row>=1:
+ printf "---------------------------------------------------------------------------";
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor
+ printf "---------------------------------------------------------------------------";
+ printf " row="&fdr(3)(mc_row)&" / length="&fdr(4)(length(mc))&
+ " / commands="&fdr(3)(cnt_cmm);
+ printf " {}=X ="&fdr(3)(cnt_chg_bonds)&" / {}:X ="&fdr(3)(cnt_chg_atoms)&
+ " / '() ="&fdr(3)(cnt_inline_def)&" / @ ="&fdr(3)(cnt_at)&
+ " / & ="&fdr(3)(cnt_and)&" / < ="&fdr(3)(cnt_gtn);
+ fi
+ printf "---------------------------------------------------------------------------";
+ printf " Warnings = "&fdr(3)(warning_cnt)&" / Code= "&decimal(cntD[0]);
+ printf " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
+ printf " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
+ printf " Bond length = "&fdr(3)(blen)&" Atom size = "&fdr(3)(atom_wd);
+ printf " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
+ " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(hideH_cnt);
+ printf "---------------------------------------------------------------------------";
+ printf "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>";
+ for i=1 upto cntA:
+ printf " A"&fdl(6)(i)&fsl(8)(erase_brace(strD[numS[i]]))&
+ " ("&fdr(10)(round_auto(xpart(posA[i])/blen))&" , "&
+ fdr(10)(round_auto(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])&
+ iif(hideH[i]>0,fdr(6)(hideH[i])," ")
+ if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi;
+ endfor
+ printf "---------------------------------------------------------------------------";
+ printf "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>";
+ for i=1 upto cntB:
+ nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
+ nB:=angB[i]; if nB>180: nB:=nB-360; fi
+ printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+ " ("&fdr(3)(bondC[i])&")"&fdr(8)(round_auto(angB[i]))&
+ " ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*blen))&")";
+ endfor
+ printf "---------------------------------------------------------------------------";
+ printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
+ for i=1 upto tbl_atom_max:
+ if sumA[i]>=1:
+ nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i];
+ printf " "&
+ fsl(5)(erase_brace(tbl_atom_str[i]))&
+ "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i])
+ if nA<40: &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
+ else: &fdr(11)(nA)&"*100"&"["&fdr(9)(nB)&"*100"&"]";
+ fi
+ fi
+ endfor
+ printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(cal_MW)&"["&fsr(12)(cal_MI)&"]";
+ printf "---------------------------------------------------------------------------";
+ printf " Weight Calc: " &cal_MW &" / Input: "
+ if inf_MW<>"-": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi;
+ printf " Fomula Calc: "&cal_FM&" / Input: "
+ if inf_FM<>"-": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi;
+ printf "===========================================================================";
+ if f=1: printf EOF; fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef round_auto(expr n)=
+ if (n<4) and(n>-4): round(n*1000)/1000 elseif (n<40) and(n>-40): round(n*100)/100
+ elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi
+enddef;
+%=================================================================================================
+def proc_mol_out(expr n)=
+ message "["&decimal(char_num)&"]:"&inf_EN;
+ file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&erase_space(inf_EN)&".mol";
+ %-V2000---------------------------------------------------------------------------------------
+ if n=1:
+ printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf "";
+ printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
+ for i=1 upto cntA:
+ printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
+ fsl(2)(erase_brace(strD[numS[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0";
+ endfor
+ for i=1 upto cntB:
+ if lineB[i]<>0:
+ printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
+ fdr(3)(bond_stereo(lineB[i]))&" 0 0";
+ fi
+ endfor
+ printf "M END";
+ %-V3000---------------------------------------------------------------------------------------
+ elseif n=2:
+ printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf "";
+ printf " 0 0 0 0 0 999 V3000";
+ printf "M V30 BEGIN CTAB";
+ printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
+ printf "M V30 BEGIN ATOM";
+ for i=1 upto cntA:
+ printf "M V30 "&decimal(i)&" "&erase_brace(strD[numS[i]])&" "&
+ decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
+ if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
+ endfor
+ printf "M V30 END ATOM"; printf "M V30 BEGIN BOND";
+ for i=1 upto cntB:
+ if lineB[i]<>0:
+ printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
+ " "&decimal(sB[i])&" "&decimal(eB[i])
+ if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
+ fi
+ endfor
+ printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END";
+ fi
+enddef;
+%=================================================================================================
+def proc_mc_out(expr f)=
+ message "["&decimal(char_num)&"]:"&inf_EN;
+ file_name_output:="temp-mc.aux";
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor
+ printf EOF;
+enddef;
+%=================================================================================================
+vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" else: "" fi &decimal(n) enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_type(expr n)=
+ if (n=dl)or(n=dr)or(n=dm)or(n=db)or(n=dl_)or(n=dr_)or(n=dm_): 2 ef n=tm: 3 else: 1 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_charge(expr n)= if n=2: 1 ef n=1: 3 ef n=-1: 5 ef n=-2: 6 else: 0 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_stereo(expr n)=
+ if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 6 ef n=wv: 4 else: 0 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_config(expr n)=
+ if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+vardef STa(expr ATOM,WT,MI)=
+ str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
+ comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
+ strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
+ tbl_atom[tbl_cnt]:=0;
+ tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI;
+ parts_cnt
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef STb(expr ATOM)(text TXT)=
+ str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
+ comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
+ strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
+ tbl_atom[tbl_cnt]:=0;
+ for list=TXT:
+ tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
+ tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start;
+ endfor
+ parts_cnt
+enddef;
+%=================================================================================================
+parts_int:=parts_emi_start;
+parts_cnt:=parts_emb_start;
+%-------------------------------------------------------------------------------------------------
+C:= STa("C" ,12.0107, 12.0000000); H:= STa("H" , 1.00794, 1.00782503223);
+D:= STa("D" ,2.012, 2.01410177812); Ag:=STa("{Ag}",107.868, 106.905095);
+Al:=STa("{Al}",26.9815, 26.98153853); As:=STa("{As}",74.9216, 74.92159457);
+B:= STa("B" ,10.811, 11.00930536); Ba:=STa("{Ba}",137.33, 136.905816);
+Bi:=STa("{Bi}",208.9804, 208.980338); Br:=STa("{Br}",79.904, 78.9183376);
+Ca:=STa("{Ca}",40.078, 39.962590863); Cd:=STa("{Cd}",112.41, 110.904182);
+Cl:=STa("{Cl}",35.453, 34.968852); Co:=STa("{Co}",58.933194, 58.93319429);
+Cr:=STa("{Cr}",51.9961, 51.94050623); Cu:=STa("{Cu}",63.546, 62.92959772);
+F:= STa("F" ,18.9984, 18.99840316273); Fe:=STa("{Fe}",55.845, 55.93493633);
+Hg:=STa("{Hg}",200.59, 201.97064340); I:= STa("I" ,126.90447,126.9044719);
+K:= STa("K" ,39.0983, 38.9637064864); Li:=STa("{Li}",6.941, 7.0160034366);
+Mg:=STa("{Mg}",24.305, 23.985041697); Mn:=STa("{Mn}",54.938044, 54.93804391);
+N:= STa("N" ,14.0067, 14.00307400443); Na:=STa("{Na}",22.98977, 22.9897692820);
+Ni:=STa("{Ni}",58.693, 57.93534241); O:= STa("O" ,15.9994, 15.99491461957);
+P:= STa("P" ,30.973762, 30.97376199842); Pb:= STa("Pb" ,207.2, 205.974455);
+Pd:=STa("Pd" ,106.4, 107.905075);
+S:= STa("S" ,32.065, 31.9720711744); Sb:= STa("Sb" ,121.75, 120.90381);
+Se:=STa("{Se}",78.971, 79.9165218); Si:=STa("{Si}",28.0855, 27.97692653465);
+Sn:=STa("{Sn}",118.71, 119.90220163); Ti:=STa("{Ti}",47.867, 47.94794198);
+U:= STa("U", 238.0289, 238.05079); V:= STa("V", 50.9415, 50.943957);
+W:= STa("W", 183.85, 181.948225); Zn:=STa("{Zn}",65.409, 63.92914201);
+tbl_atom_end:=tbl_cnt;
+%-------------------------------------------------------------------------------------------------
+CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H);
+COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H); CHO:=STb("CHO")(C,H,O);
+NO:=STb("NO")(N,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H);
+SO2H:=STb("S{O_2_}H")(S,O,O,H); SO3H:=STb("S{O_3_}H")(S,O,O,O,H);
+ONa:=STb("O{Na}")(O,Na); SO3Na:=STb("S{O_3_}{Na}")(S,O,O,O,Na);
+%-------------------------------------------------------------------------------------------------
+tbl_group_end:=tbl_cnt;
+parts_atom_end:=parts_cnt;
+%=================================================================================================
+for i=3 upto 20:
+ ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90)
+ for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee));
+endfor
+Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
+for i=4,5,6: for j=2 upto i-2: ?[i][j]:='(); endfor endfor
+for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='(); endfor endfor
+%-------------------------------------------------------------------------------------------------
+!:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm);
+for i==2 upto 20:
+ ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee));
+endfor
+Me:='(); Et:='(!); iPr:=?!:='(/_,!); ?!2:='(/_,!2); tBu:=??!:='(/_,/_^60,60);
+!?:='(!,/_); !?!:='(!,/_,!);
+n_:='((_set_add,a_minus)); p_:='((_set_add,a_plus));
+zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv);
+%-------------------------------------------------------------------------------------------------
+NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
+O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!); OPh:='(O,!,Ph);
+S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!);
+%-------------------------------------------------------------------------------------------------
+COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!);
+CO!:='(//O,!); CO!2:='(//O,!,!); CO!3:='(//O,!,!,!); OCO!:='(O,!,//O,!);
+N?!:='(N,!, at -2,0); N?!2:='(N!,!,!); NH!:='(NH,!); NH!2:='(NH,!,!); NH!3:='(NH,!,!,!);
+NH!?!:='(NH,!,?!); NHCO!:='(NH,!,//O,!); CONH2:='(//O,!,NH2); ??:='(/_^35,/_^-35);
+%-------------------------------------------------------------------------------------------------
+!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !CO!:='(!,//O,!); !CO!2:='(!,CO!2); !CO!3:='(!,CO!3);
+!O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3); !S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3);
+!NH!:='(!,NH!); !NH!2:='(!,NH!2); !NH!3:='(!,NH!3);
+!COOH:='(!,COOH); !COO!:='(!,COO!); !COO!2:='(!,COO!2); !CH3:='(!,CH3); !CN:='(!,CN);
+!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F);
+!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph);
+%-------------------------------------------------------------------------------------------------
+CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br);
+CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
+%-------------------------------------------------------------------------------------------------
+lr:='(0,0,0,60 for i==1 upto 10:: ,-60,60 endfor);
+rl:='(0,0,0,-60 for i==1 upto 10:: ,60,-60 endfor);
+%-------------------------------------------------------------------------------------------------
+R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
+R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}");
+%-------------------------------------------------------------------------------------------------
+hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##);
+Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##);
+%-------------------------------------------------------------------------------------------------
+xCH3:='(/H,/H^60,/H^-60); xNH:='(N,/H); xNH2:='(N,/H^60,/H^-60); xNO2:='(N,//O^60,//O^-60);
+xOH:='(O,/H); xNO:='(N,//O); xSO2H:='(S,//O^60,/OH^-60); xSO3H:='(S,/OH,//O^60,//O^-60);
+xCHO:='(//O^-60,/H^60); xCOOH:='(//O^-60,/xOH^60); xCN:='(/N~tm); xSH:='(S,/H);
+!xOH:='(!,xOH); !xCHO:='(!,xCHO); !xCOOH:='(!,xCOOH); !xCH3:='(!,xCH3); !xCN:='(!,xCN);
+!xNH2:='(!,xNH2); !xNO2:='(!,xNO2); !xSH:='(!,xSH);
+%=================================================================================================
+init_par(parameter_list);
+%-------------------------------------------------------------------------------------------------
+%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
+%%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
+%-------------------------------------------------------------------------------------------------
+def expand_set=
+ CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO:=xNO; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN;
+ SH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; !SH:=!xSH;
+ !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2;
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+vardef check(expr s)=
+ save mc_char,mc_char,temp_c,err_cnt,char_cnt,f_depth,
+ cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s,cnt_brk_e;
+ string temp_c,err_str[],err_type[];
+ numeric mc_char[],err_adr[],err_code[];
+ err_cnt:=char_cnt:=code_cnt:=f_depth:=cnt_cmm:=cnt_chg_atoms:=cnt_chg_bonds:=0;
+ err_type[0]:="no mc-row ";
+ err_type[1]:=" '(' > ')' "; err_type[2]:=" '(' < ')' ";
+ err_type[3]:=" '{' > '}' "; err_type[4]:=" '{' < '}' ";
+ err_type[5]:=" '[' > ']' "; err_type[6]:=" '[' < ']' ";
+ err_type[7]:="missing arg"; err_type[8]:="extra arg ";
+ %---------------------------------------------------------------------------------------------
+ if mc_row>=1:
+ %---------------------------------------------------------------------------------------------
+ for i=1 upto length(s):
+ temp_c:=subc(i,s);
+ if temp_c<>" ": char_cnt:=char_cnt+1; mc_char[char_cnt]:=ASCII(temp_c); fi
+ endfor
+ mc_char[0]:=mc_char[char_cnt+1]:=mc_char[char_cnt+2]:=a_cmm;
+ %-- argument missing chkeck ----------------------------------------------------------------
+ cnt_prn_s:=cnt_prn_e:=cnt_brc_s:=cnt_brc_e:=cnt_brk_s:=cnt_brk_e:=cnt_inline_def:=cnt_at:=0;
+ cnt_cmm:=cnt_and:=cnt_gtn:=cnt_gtn:=nA:=f_depth:=0;
+ forever:
+ nA:=nA+1; nB:=mc_char[nA-1]; nC:=mc_char[nA]; nD:=mc_char[nA+1];
+ %-----------------------------------------------------------------------------------------
+ if nC=a_cmm: if f_depth=0: cnt_cmm:=cnt_cmm+1; cmm_adr[cnt_cmm]:=nA; fi
+ ef nC=a_ast:
+ if nD=a_sls:
+ if mc_char[nA+2]=a_ast: if mc_char[nA+3]=a_cmm: proc_err(7,nA) nA:=nA+2; fi % */* x
+ ef mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % */ x
+ ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi fi % ** x
+ ef nC=a_sls: if nD=a_sls: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % // x
+ ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % /* x
+ ef nD=a_cmm: proc_err(7,nA) fi % / x
+ ef nC=a_hsh: if nD=a_hsh: nA:=nA+1; % ##
+ ef nD=a_cmm: proc_err(7,nA) fi % # x
+ if nB<>a_cmm: proc_err(8,nA) fi % a #
+ ef nC=a_dol: if nD=a_cmm: proc_err(7,nA) fi % $ x
+ ef nC=a_equ: if nD= a_cmm: proc_err(7,nA) fi % = x
+ if nB= a_cmm: proc_err(7,nA) fi % x =
+ ef nC=a_cln: if nD= a_cmm: proc_err(7,nA) fi % : x
+ if nB= a_cmm: proc_err(7,nA) fi % x :
+ ef nC=a_amk: cnt_at:=cnt_at+1;
+ if nD= a_cmm: proc_err(7,nA) fi % @ x
+ if nB<>a_cmm: proc_err(8,nA) fi % a @
+ ef nC=a_and: cnt_and:=cnt_and+1;
+ if nD= a_cmm: proc_err(7,nA) fi % & x
+ if nB<>a_cmm: proc_err(8,nA) fi % a &
+ ef nC=a_gtn: cnt_gtn:=cnt_gtn+1;
+ ef nC=a_ltn: if nD= a_cmm: proc_err(7,nA) fi % > x
+ if nB= a_cmm: proc_err(7,nA) fi % x >
+ ef nC=a_tld: if nD= a_cmm: proc_err(7,nA) fi % ~ x
+ if nB= a_cmm: proc_err(7,nA) fi % x ~
+ ef nC=a_hat: if nD= a_cmm: proc_err(7,nA) fi % ^ x
+ if nB= a_cmm: proc_err(7,nA) fi % x ^
+ ef nC=a_bqt: if nD= a_cmm: proc_err(7,nA) fi % ` x
+ if nB= a_cmm: proc_err(7,nA) fi % x `
+ ef nC=a_bar: if nD= a_bar:
+ if mc_char[nA+2]=a_bar: nA:=nA+1; % ||
+ ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) % | a
+ fi
+ if nB<>a_cmm: proc_err(8,nA) fi % a |
+ fi
+ %------------------------------------------------------------------------------------------
+ ef nC=a_prn_s: if nD= a_cmm: proc_err(7,nA) fi % ( x
+ cnt_prn_s:=cnt_prn_s+1; f_depth:=1;
+ if nB=a_qut: cnt_inline_def:=cnt_inline_def+1; fi
+ ef nC=a_prn_e: cnt_prn_e:=cnt_prn_e+1; f_depth:=0;
+ ef nC=a_brc_s: if nD= a_cmm: proc_err(7,nA) fi % { x
+ cnt_brc_s:=cnt_brc_s+1; f_depth:=1;
+ ef nC=a_brc_e: if nD= a_cmm: proc_err(7,nA) fi % } x
+ cnt_brc_e:=cnt_brc_e+1; f_depth:=0;
+ if nD=a_cln: cnt_chg_atoms:=cnt_chg_atoms+1;
+ ef nD=a_equ: cnt_chg_bonds:=cnt_chg_bonds+1;
+ fi
+ ef nC=a_brk_s: if nD= a_cmm: proc_err(7,nA) fi % [ x
+ cnt_brk_s:=cnt_brk_s+1; f_depth:=1;
+ ef nC=a_brk_e: if nB= a_cmm: proc_err(7,nA) fi % x ]
+ cnt_brk_e:=cnt_brk_e+1; f_depth:=0;
+ %-------------------------------------------------------------------------------------------
+ fi
+ exitif nA>=char_cnt+1;
+ endfor
+ %-- brackets balance check -------------------------------------------------------------------
+ if cnt_prn_s>cnt_prn_e: proc_err(1,0) ef cnt_prn_s<cnt_prn_e: proc_err(2,0) fi
+ if cnt_brc_s>cnt_brc_e: proc_err(3,0) ef cnt_brc_s<cnt_brc_e: proc_err(4,0) fi
+ if cnt_brk_s>cnt_brk_e: proc_err(5,0) ef cnt_brk_s<cnt_brk_e: proc_err(6,0) fi
+ %---------------------------------------------------------------------------------------------
+ else:
+ proc_err(0,0)
+ fi
+ %---------------------------------------------------------------------------------------------
+ for i=1 upto err_cnt:
+ message "*"&fdr(3)(i)&" "&err_type[err_code[i]]&fdr(4)(err_adr[i])&" '"&err_str[i]&"'";
+ endfor
+ %---------------------------------------------------------------------------------------------
+%%%%%%% err_cnt>0: readstring;
+ %---------------------------------------------------------------------------------------------
+ err_cnt
+enddef;
+%-------------------------------------------------------------------------------------------------
+def proc_err(expr ERR_CODE,ADR)=
+ err_cnt:=err_cnt+1; err_adr[err_cnt]:=ADR; err_code[err_cnt]:=ERR_CODE;
+ if ERR_CODE<=6: err_str[err_cnt]:=" ";
+ else: err_str[err_cnt]:=substring (ADR-3,ADR+2) of mc;
+ fi
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def query(text s)=
+ begingroup
+ save file_name,f_mcf,f_line,unit_row,unit_cnt,line_s,unit_row_cnt,mc_row,line_cnt,
+ semicol_cnt,info_cnt,info_s,filter_n,order,min_s,min_n,par_cnt,key_cnt,var_n,info_s,
+ sign_at,sign_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,temp_s,par_s,
+ at_colon,at_equal,at_less,at_greater,at_n,info_cnt;
+ string line_s[][],sort_s[],par_s[],sort_all[],key_s[],filter_s[],filter_tag[],filter_var[],
+ info_s[],file_name_input,temp_s,min_s;
+ numeric unit_row_cnt[],order[],order_tbl[],filter_sign[],filter_p[];
+ unit_row:=f_mcf:=mc_row:=line_cnt:=info_cnt:=par_cnt:=key_cnt:=filter_cnt:=0;
+ unit_cnt:=1;
+ %-----------------------------------------------------------------------------------------------
+ file_name_input:=default_data_file;
+ file_name_output:=default_temp_file;
+ %-----------------------------------------------------------------------------------------------
+ for list=s:
+ at_colon:=scan_char(":",list,0,1);
+ at_equal:=scan_char("=",list,0,1);
+ at_less:=scan_char("<",list,0,1);
+ at_greater:=scan_char(">",list,0,1);
+ %---------------------------------------------------------------------------------------------
+ if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1;
+ ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2;
+ ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2;
+ else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi
+ ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
+ else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi
+ ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1;
+ fi
+ tag_s:=substring (0,sign_at-at_n) of list;
+ var_s:=substring (sign_at,length(list)) of list;
+ %---------------------------------------------------------------------------------------------
+ if sign_n=0:
+ if tag_s="f":
+ if scan_char(".",var_s,0,1)=0: file_name_input:=var_s&".mcf";
+ else: file_name_input:=var_s;
+ fi
+ ef tag_s="o":
+ if scan_char(".",var_s,0,1)=0: file_name_output:=var_s&".aux";
+ else: file_name_output:=var_s;
+ fi
+ ef tag_s="s": key_cnt:=key_cnt+1; key_s[key_cnt]:=var_s;
+ fi
+ %---------------------------------------------------------------------------------------------
+ else:
+ filter_cnt:=filter_cnt+1;
+ filter_tag[filter_cnt]:=tag_s;
+ filter_sign[filter_cnt]:=sign_n;
+ if (sign_n>=3)and(is_num(var_s)=1): filter_var[filter_cnt]:=fix_num(var_s);
+ else: filter_var[filter_cnt]:=var_s;
+ fi
+ fi
+ endfor
+ %-----------------------------------------------------------------------------------------------
+ forever:
+ temps:=readfrom file_name_input; exitif temps=EOF;
+ if subc(1,temps)<>"%":
+ line_cnt:=line_cnt+1; unit_row:=unit_row+1;
+ line_s[unit_cnt][unit_row]:=temps;
+ if (subc(1,temps)="+")and(subc(2,temps)<>"-"): f_mcf:=1; mc_row:=1;
+ ef (subc(1,temps)="+")and(subc(2,temps)="-"):
+ unit_row_cnt[unit_cnt]:=unit_row;
+ f_mcf:=unit_row:=0;
+ filter_n:=1;
+ for i=1 upto filter_cnt: filter_p[i]:=0; endfor
+ for i=1 upto key_cnt: sort_s[i]:=""; endfor
+ %---------------------------------------------------------------------------------------
+ for i=1 upto info_cnt:
+ at_colon:=scan_char(":",info_s[i],0,1);
+ tag_s:=substring (0,at_colon-1) of info_s[i];
+ var_s:=substring (at_colon,length(info_s[i])) of info_s[i];
+ %-------------------------------------------------------------------------------------
+ for j=1 upto key_cnt:
+ if key_s[j]=tag_s:
+ if is_num(var_s)=1: sort_s[j]:=fix_num(var_s); else: sort_s[j]:=var_s; fi
+ fi
+ endfor
+ %-------------------------------------------------------------------------------------
+ for j=1 upto filter_cnt:
+ if filter_tag[j]=tag_s:
+ filter_p[j]:=1;
+ if (filter_sign[j]>=3)and(is_num(var_s)=1): temp_s:=fix_num(var_s);
+ else: temp_s:=var_s;
+ fi
+ if filter_sign[j]=1: if not(temp_s= filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=2: if not(temp_s<>filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=3: if not(temp_s< filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=4: if not(temp_s> filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=5: if not(temp_s<=filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=6: if not(temp_s>=filter_var[j]): filter_n:=0; fi
+ fi
+ fi
+ endfor
+ endfor
+ for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor
+ %-------------------------------------------------------------------------------------
+ sort_all[unit_cnt]:="";
+ for j=1 upto key_cnt:
+ if j=key_cnt: sort_all[unit_cnt]:=sort_all[unit_cnt]&sort_s[j];
+ else: sort_all[unit_cnt]:=fix_str(15,sort_s[1]);
+ fi
+ endfor
+ %-------------------------------------------------------------------------------------
+ info_cnt:=0;
+ if filter_n=1: unit_cnt:=unit_cnt+1; fi
+ %-------------------------------------------------------------------------------------
+ ef (subc(1,temps)<>"+")and(subc(1,temps)<>"%"):
+ if f_mcf=1: mc_row:=mc_row+1;
+ else:
+ semicol_cnt:=count_semicol(temps);
+ for i=1 upto semicol_cnt+1:
+ info_cnt:=info_cnt+1;
+ if i<=semicol_cnt:
+ info_s[info_cnt]:=substring (at_semicol[i-1],at_semicol[i]-1) of temps;
+ else:
+ info_s[info_cnt]:=substring (at_semicol[semicol_cnt],length(temps)) of temps;
+ fi
+ endfor
+ fi
+ fi
+ fi
+ endfor
+ %=============================================================================================
+ unit_cnt:=unit_cnt-1;
+ %---------------------------------------------------------------------------------------------
+ if key_cnt>=1:
+ for i=1 upto unit_cnt: order[i]:=0; endfor
+ for i=1 upto unit_cnt: min_s:="~";
+ for j=1 upto unit_cnt:
+ if order[j]=0: if sort_all[j]<min_s: min_s:=sort_all[j]; min_n:=j; fi fi
+ endfor
+ order[min_n]:=i; order_tbl[i]:=min_n;
+ endfor
+ for i=1 upto unit_cnt:
+ for j=1 upto unit_row_cnt[order_tbl[i]]: printf line_s[order_tbl[i]][j]; endfor
+ endfor
+ else:
+ for i=1 upto unit_cnt: for j=1 upto unit_row_cnt[i]: printf line_s[i][j]; endfor endfor
+ fi
+ closefrom file_name_input; closefrom file_name_output;
+ endgroup;
+enddef;
+%=============================================================================================
+vardef fix_str(expr n,s)=
+ save temp_s;
+ string temp_s;
+ if length(s)<n: temp_s:=s&substring(0,n-length(s)) of blank_str;
+ ef length(s)>n: temp_s:=substring(0,n) of s;
+ fi
+ temp_s
+enddef;
+%---------------------------------------------------------------------------------------------
+vardef fix_num(expr s)=
+ save temp_s,at_dot;
+ string temp_s;
+ temp_s:=s;
+ at_dot:=scan_char(".",temp_s,0,1);
+ if at_dot=0: temp_s:=fsr(4)(temp_s); ef at_dot=1: temp_s:=" 0"&temp_s;
+ ef at_dot=2: temp_s:=" "&temp_s; ef at_dot=3: temp_s:=" "&temp_s;
+ ef at_dot=4: temp_s:=" "&temp_s;
+ fi
+ temp_s
+enddef;
+%---------------------------------------------------------------------------------------------
+vardef is_num(expr s)=
+ save numeric_n;
+ numeric_n:=1;
+ for i=1 upto length(s):
+ if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): else: numeric_n:=0; fi
+ endfor
+ numeric_n
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef count_semicol(expr s)=
+ save nS;
+ nS:=at_semicol[0]:=0;
+ for i=1 upto length(s): if subc(i,s)=";": nS:=nS+1; at_semicol[nS]:=i; fi endfor
+ nS
+enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Property changes on: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
___________________________________________________________________
Added: svn:eol-style
## -0,0 +1 ##
+native
\ No newline at end of property
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.01.02
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.01.17
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -422,8 +422,8 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Emetine;MW:480.649;EXA:1
+
-<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H,
- @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O!
+<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H,
+ @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O!
+------------------------------------------------------------------------------
Cat:biological;EN:Acronycine;MW:321.376;EXA:1
+
@@ -490,7 +490,7 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1
+
-<30,?6,3=dl,6:*/NH2, at 1,\*,NH,!,//O,!, at 2,*\,O,!?,!2, at 4,\,//O,!,O,!2
+<30,?6,3=dl,6:*/NH2, at 1,\*,NH,!,//O,!, at 2,*\,O,!,/!,!2, at 4,\,//O,!,O,!2
+------------------------------------------------------------------------------
Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1
+
@@ -559,6 +559,58 @@
<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O,
2:/O!,{8,11}://O,{15^-54,16^54}:*/H
+------------------------------------------------------------------------------
+Cat:biological;EN:Aflatoxin B2;MW:314.3;EXA:-
++
+<30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,{7,14,17}:O,
+ 2:/O!,{8,11}://O,{15^-54,16^54}:*/H
++------------------------------------------------------------------------------
+Cat:biological;EN:Aflatoxin G1;MW:328.27;EXA:-
++
+<30,Ph,6=?6,-2=?6,4=?5,-2=?5,{-2,10}=dl,{7,12,15,18}:O,
+ 2:/O!,{8,11}://O,{16^-54,17^54}:*/H
++------------------------------------------------------------------------------
+Cat:biological;EN:Aflatoxin G2;MW:330.29;EXA:-
++
+<30,Ph,6=?6,-2=?6,4=?5,-2=?5,10=dl,{7,12,15,18}:O,
+ 2:/O!,{8,11}://O,{16^-54,17^54}:*/H
++------------------------------------------------------------------------------
+Cat:biological;EN:Aflatoxin M1;MW:328.3;EXA:-
++
+<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O,
+ 2:/O!,{8,11}://O,15^-54:*/H,16^54:*/OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Aflatoxin M2;MW:330.29;EXA:-
++
+<30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,{7,14,17}:O,
+ 2:/O!,{8,11}://O,15^-54:*/H,16^54:*/OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Ochratoxin A;MW:403.813;EXA:1
++
+<30,Ph, at 4,\,!,/*COOH,!`1.2,NH,!`1.2,//O,!,
+ Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4://O
++------------------------------------------------------------------------------
+Cat:biological;EN:Deoxynivalenol;MW:296.32;EXA:1
++
+<30,?6,3=?6,5=dl,1://O,6:/_,-1:O,{4'^60,-2}:*/H,7^30:*/_, at 7,72`.9,80`1.3,&9,
+ @8,?3,-3=wf_,-1=si_,-1:O,{2,12^18}:/*OH,3:/*!OH^-60`1
++------------------------------------------------------------------------------
+Cat:biological;EN:Patulin;MW:154.12;EXA:1
++
+<30,?6,3=?5,{2,10}=dl,{6,7}:O,5:/OH,8://O
++------------------------------------------------------------------------------
+Cat:biological;EN:Citrinin;MW:250.247;EXA:1
++
+<30,?6,3=?6,{2,5,11}=dl,9:O,1://O,2:/_,{7,8'}:*/_,5:/OH,6:/COOH
++------------------------------------------------------------------------------
+Cat:biological;EN:Zearalenone;MW:318.364;EXA:1
++
+<30,Ph, at 3,#1,\,!5,60,60,!4,&4,##,{1,5,8}=dl,17:O,16:*/_,{1,5}:/OH,{12,18}://O
++------------------------------------------------------------------------------
+Cat:biological;EN:Fumonisin B1;MW:721.83;EXA:1
++
+<30,!19, at 6,*\,O,!,//O,!2,/COOH,!2,COOH, at 7,\*`1.2,O,!,//O,!2,/COOH,!2,COOH,
+ {5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2
++------------------------------------------------------------------------------
%==============================================================================
Cat:synthetic;EN:Benzene;MW:78.11;EXA:-
+
@@ -1959,11 +2011,11 @@
@3,\,//O,!,NH,!,//O,!,NH,!,Ph,{-1,-4}:/Cl, at -3,\,O,!,/F^35,/F^-35,!,/F,!,CF3
+------------------------------------------------------------------------------
%******************************************************************************
-Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:1
+Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,//O,!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:1
+Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S
+------------------------------------------------------------------------------
@@ -1992,7 +2044,7 @@
<30,Ph,{3,(2,7)}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
@1,\,|,?6,{1,4}:N,4:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
+Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_
+------------------------------------------------------------------------------
@@ -2005,7 +2057,7 @@
<30,Ph,{3,(2,7)}=?6,9=dl,7:N,11:O,
6:/F,9:/COOH,10://O,13:/_, at 1,\,|,?6,{1,4}:N,4:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
+Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:-
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:NH
+------------------------------------------------------------------------------
@@ -2022,7 +2074,7 @@
+
<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,2:/_,{4,5}:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1
+Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_
+------------------------------------------------------------------------------
@@ -2035,7 +2087,7 @@
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:1
+Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:-
+
<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O, at 1,\,?6,-6:N,-3:NH, at 7,\,Ph,-3:/F
+------------------------------------------------------------------------------
Deleted: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,43 +0,0 @@
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2022.01.02
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.77
-message "* mcf_exa_soc 2022.01.02";
-message "";
-%------------------------------------------------------------------------------
-fsize:=(35mm,24mm);
-max_blength:=4mm;
-%%%%sw_frame:=Outside;
-%%%%sw_numbering:=Bond;
-%%%%sw_numbering:=Atom;
-tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
-%------------------------------------------------------------------------------
-%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
-%------------------------------------------------------------------------------
-%%%%ext(defaultfont:="uhvr8r"; defaultscale:=.3; label.rt(inf_EN,(0,0));)
-%------------------------------------------------------------------------------
-%sw_output:=Font+Info;
-%ext(defaultfont:="uhvr8r"; defaultscale:=.3;
-%label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
-%------------------------------------------------------------------------------
-if f_MP=0: input mcf_exa_soc-mf.aux; % (metafont) make aux file before typeset
-else: % mpost -s ahlength=7 mcf_exa_soc.mf
-%------------------------------------------------------------------------------
-%%%%query("Cat=biological","MW<200","s:MW");
-%%%%query("Cat=biological","MW<150.0","s:EN");
-%%%%query("MW>=150","MW<=250","s:MW");
-%******************************************************************************
-%%%% beginfont("t:EN","v:Caffeine") % select EN=Caffeine
-forever:
-%%%% beginfont("f:mcf_data_base","v+:*") % 'mcf_data_base.mcf'(default)
-%%%% beginfont("f:temp","v+:*") % use query output
-%%%% beginfont("v+:*") % select all
- beginfont("t:EXA","v+:1") % 'v+:1': select EXA=1
- if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi
- endfont
- exitif f_EOF=1; % exit if file end
-endfor
-%******************************************************************************
-fi
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-bye
Added: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp (rev 0)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-01-17 20:54:44 UTC (rev 61630)
@@ -0,0 +1,39 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% Molecular Coding Format by Akira Yamaji 2022.01.17
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+input mcf2graph.mp; %%% it must be version 4.78
+message "* mcf_exa_soc 2022.01.17";
+message "";
+%------------------------------------------------------------------------------
+fsize:=(35mm,24mm);
+max_blength:=4mm;
+%%%%sw_frame:=Outside;
+%%%%sw_numbering:=Bond;
+%%%%sw_numbering:=Atom;
+tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
+%------------------------------------------------------------------------------
+%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
+%------------------------------------------------------------------------------
+%%%%ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));)
+%------------------------------------------------------------------------------
+%sw_output:=Font+Info;
+%ext(defaultfont:=mpfont; defaultscale:=.3;
+%label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
+%------------------------------------------------------------------------------
+%%%%query("Cat=biological","MW<200","s:MW");
+%%%%query("Cat=biological","MW<150.0","s:EN");
+%%%%query("MW>=150","MW<=250","s:MW");
+%******************************************************************************
+%%%% beginfigm("t:EN","v:Caffeine") % select EN=Caffeine
+forever:
+%%%% beginfigm("f:mcf_data_base","v+:*") % 'mcf_data_base.mcf'(default)
+%%%% beginfigm("f:temp","v+:*") % use query output
+%%%% beginfigm("v+:*") % select all
+ beginfigm("t:EXA","v+:1") % 'v+:1': select EXA=1
+ if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi
+ endfigm
+ exitif f_EOF=1; % exit if file end
+endfor
+%******************************************************************************
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+bye
Property changes on: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
___________________________________________________________________
Added: svn:eol-style
## -0,0 +1 ##
+native
\ No newline at end of property
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,77 +1,85 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.12.12
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.01.17
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\documentclass[a4paper]{article}
-\usepackage{graphicx}
-\makeatletter%
-%--------------------------------
-\edef\jobname{mcf_exa_soc}%
-\usepackage{mcf_setup}
-%--------------------------------
-%%%%\pdfpkresolution=1200
-%--------------------------------
-%%%%\edef\f at ext{pk}%
-\edef\f at ext{mps}%
-%--------------------------------
+% ** mcf2graph.mf must be version 4.78
+% ** use mcf_data_base.mcf
+% ** typeset by LuaLaTeX(luamplib)
+\documentclass{article}
+\usepackage{luamplib}%
+\usepackage[T1]{fontenc}%
+\mplibcodeinherit{enable}%
+\mplibnumbersystem{double}%
+\mpliblegacybehavior{disabled}%
+%-------------------------------------------------------------------------
+\everymplib{%
+ if unknown Ph1: input mcf2graph; fi
+ outputformat:="eps";
+ sw_output:=Fig+Calc;
+ fsize:=(35mm,24mm);
+ max_blength:=4mm;
+ defaultfont:="uhvr8r";
+ defaultsize:=8bp;
+ defaultscale:=1;
+}%
+%-------------------------------------------------------------------------
\pagestyle{empty}
\topmargin=-24mm
\oddsidemargin=-12mm
-\textwidth=190mm
+\textwidth=192mm
\textheight=280mm
\parindent=0mm
-\setlength\columnsep{8mm}
-%--------------------------------
-\newbox \f at box%
-\newcount \f at num%
-\newcount \tnum%
-\tnum=0%
-\font\labelM=cmtt8 at 6pt\relax%
-%--------------------------------
-\newif\ifCONT@%
-\newread\@auxf%
-%--------------------------------
-\f at num=1%
-\unitlength=0.01mm%
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%-------------------------------------------------------------------------
\begin{document}
\begin{center}
{\Huge\sf Molecular Coding Format examples} \vspace{5mm} \\
Author : Akira Yamaji \quad Date : \today \\
- Located at : http://www.ctan.org/pkg/mcf2graph \vspace{3mm} \\
+ Located at : http://www.ctan.org/pkg/mcf2graph
\end{center}
-{\small * use molecular data base file 'mcf\_data\_base.mcf' \\
- ** FM(fm):molecular formula (calculated)
- * MW(mw):molecular weight (calculated)
- \vspace{3mm} \\
-%------------------------------------------------------------------------
+{\small *typeset with LuaLaTeX \quad
+ *use molecular data base file 'mcf\_data\_base.mcf' \\
+ ** FM(fm):molecular formula (calculated) \quad
+ * MW(mw):molecular weight (calculated)} \vspace{3mm} \\
+%-------------------------------------------------------------------------
\noindent%
-\openin\@auxf=\jobname-info.aux%
+\makeatletter
+\newbox \f at box%
+\newcount \f at num%
+\newcount \t at num%
+\font\labelM=cmtt8 at 6pt\relax%
+%-------------------------------------------------------------------------
+\f at num=0%
+\t at num=0%
+\unitlength=0.01mm%
+\noindent%
+%-------------------------------------------------------------------------
+\newif\ifCONT@%
\CONT at true%
\loop%
-\read\@auxf to \info%
-\ifeof\@auxf\CONT at false\else%
- \infotovar{\info}%
- \begin{picture}(3750,3350)%
- \put(20,3000){\footnotesize\bf \EN}%
- \put(20,2750){\labelM mw:\mw { / }fm:\fm}%
- \put(20,2530){\labelM MW:\MW { / }[\the\f at num]}%
- \put( 0,0){%
- \makebox(3750,2530){%
- \ifx\f at ext\@pk{\font\@font=\jobname\@font\char\f at num}%
- \else%
- \edef\f at file{\jobname-\z at num\f at num.\f at ext}%
- \includegraphics{\f at file}%
- \fi%
- }%
- }%
- \end{picture}%
- %------------------------------------------------------------
- \advance\f at num1\relax%
- \advance\tnum1\relax%
- \ifnum\tnum=5 \\ \tnum=0 \fi%
-\fi%
+\sbox{\f at box}{%
+\begin{mplibcode}
+ beginfigm("t:EXA","v+:1")
+ if check(mc)=0:
+ MC(scantokens(mc))
+ VerbatimTeX("\gdef\EN{"&inf_EN&"}");
+ VerbatimTeX("\gdef\MW{"&inf_MW&"}");
+ VerbatimTeX("\gdef\mw{"&cal_MW&"}");
+ VerbatimTeX("\gdef\fm{"&cal_FM&"}");
+ fi
+ endfigm
+\end{mplibcode}
+}%
+%------------------------------------------------------------------------
+\begin{picture}(3750,3350)%
+ \put(20,3000){\footnotesize\bf \EN}%
+ \put(20,2750){\labelM mw:\mw { / }fm:\fm}%
+ \put(20,2530){\labelM MW:\MW { / }[\the\f at num]}%
+ \put(0,0){\makebox(3750,2530){\usebox{\f at box}}}%
+\end{picture}%
+%------------------------------------------------------------------------
+\advance\f at num\@ne\relax%
+\advance\t at num\@ne\relax%
+\ifnum\t at num=5 \\ \t at num=\z@ \fi%
+\ifnum\f at num=155 \CONT at false \fi%
\ifCONT@ \repeat%
-\closein\@auxf%
-%------------------------------------------------------------------------
+%------------------------------------------------------------------------------
\end{document}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Deleted: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,1339 +0,0 @@
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.01.02
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.77
-% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2022.01.02"; message "";
-%------------------------------------------------------------------------
-sw_mframe:=0;
-sw_expand:=0;
-%%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));)
-%***********************************************************************
-fsize:=(40mm,25mm);
-blength:=6mm;
-%***********************************************************************
-beginfont("EN:Glycine",":<30,NH2,!2,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Alanine",":<30,NH2,!~wb,/_,!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Valine",":<30,NH2,!~wb,/?!,!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Leucine",":<30,NH2,!~wb,/'(!,?!),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Isoleucine",":<30,NH2,!~wb,/'(/*_,!2),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Serine",":<30,NH2,!~wb,/!OH,!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Threonine",":<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Cysteine",":<30,NH2,!~wb,/!SH,!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Methionine",":<30,NH2,!~wb,/'(!2,S,!),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Phenylalanine",":<30,NH2,!~wb,/!Ph,!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Tyrosine",":<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Triptophan",
- ":<30,NH2,!~wb,!,COOH, at 2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Prorine",":<18,?5,3:NH,4:*/COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Glutamine",
- ":<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!,//O,!,NH2")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Asparagine",":<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Aspartic acid",":<30,NH2,!~wb,/!COOH,!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Glutamic acid",":<30,NH2,!~wb,/'(!2,COOH),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Lysine",":<30,NH2,!~wb,/'(!4,NH2),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Arginine",
- ":<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!2,NH,!,//NH,!,NH2")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Hystidine",
- ":<30,NH2,!~wb,!,COOH, at 2,\,!,|,?5,{1,3}=dl,3:N,5:NH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-DOPA",":<30,NH2,!~wb,!,COOH, at 2,\,!,Ph,{-3,-4}:/OH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:Ornithine",":<30,NH2,!~wb,/'(!3,NH2),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:Citrulline",":<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:GABA",":<30,NH2,!4,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:amino Levulinic acid",":<30,NH2,!2,//O,!3,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:4-amino benzoic acid",":<30,Ph,1:/NH2,4:/COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Carboxyl glutamic acid",
- ":<30,NH2,!~wb,/'(!,/COOH,!,COOH),!,COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:L-Hydroxy Prorine",":<18,?5,1:/OH,3:NH,4:*/COOH")
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-fsize:=(60mm,35mm);
-blength:=0mm;
-max_blength:=10mm;
-ratio_thickness_bond:=0.015;
-ratio_atom_bond:=0.36;
-sw_frame:=Outside;
-fmargin:=(2mm,1mm);
-%***********************************************************************
-beginfont("EN:Chain 1")
- fsize:=(60mm,17mm);
- sw_numbering:=Bond;
- numbering_end:=6;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<15,-30,45,-45,60,$300,$0,
- {1^$15,2^$345,3^$30,4^$345}:/_~dt,{5,6}=vf,
- )
- add(
- defaultscale:=0.5;
- labeloffset:=2bp;
- drawarrow B7/*.7{B7right}..{B1right}B1/*.7; label.ulft("-30",B7/*.7);
- drawarrow B8/*.7{B8left}..{B2left}B2/*.7; label.llft("45",B8/*.7);
- drawarrow B9/*.7{B9right}..{B3right}B3/*.7; label.ulft("-45",B9/*.7);
- drawarrow B10/*.7{B10left}..{B4left}B4/*.7; label.llft("60",B10/*.7);
- )
-endfont
-%***********************************************************************
-beginfont("EN:Chain 2")
- fsize:=(60mm,17mm);
- sw_numbering:=Bond;
- numbering_end:=6;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<-30,!6,
- {1^-120,2^60,3^-60,4^60,5^-60,6^60}:/_~dt
- )
- add(
- defaultscale:=0.5;
- labeloffset:=2bp;
- drawarrow B7/*.7{B7right}..{B1right}B1/*.7; label.ulft("-60",B7/*.7);
- drawarrow B8/*.7{B8left}..{B2left}B2/*.7; label.llft("60",B8/*.7);
- drawarrow B9/*.7{B7right}..{B3right}B3/*.7; label.ulft("-60",B9/*.7);
- drawarrow B10/*.7{B10left}..{B4left}B4/*.7; label.llft("60",B10/*.7);
- drawarrow B11/*.7{B11right}..{B5right}B5/*.7; label.ulft("-60",B11/*.7);
- drawarrow B12/*.7{B12left}..{B6left}B6/*.7; label.llft("60",B12/*.7);
- )
-endfont
-%***********************************************************************
-beginfont("EN:Jump and Branch")
- fsize:=(60mm,16mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=1;
- sw_numbering:=Atom;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<-30,!6, at 3,0,!, at 5,-30)
-endfont
-%***********************************************************************
-beginfont("EN:Jump and Branch")
- fsize:=(60mm,16mm);
- fmargin:=(2mm,2mm);
- sw_numbering:=Atom;
- sw_trimming:=1;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<-30,!6, at 3,\,!)
-endfont
-%***********************************************************************
-beginfont("EN:branch1")
- fsize:=(60mm,16mm);
- fmargin:=(2mm,2mm);
- sw_numbering:=Atom;
- sw_trimming:=1;
- numbering_end:=10;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<30,!10, at 2,\,!, at 4,*\,!, at 6,\*,!, at 8,\\,!, at 10,*\*,!)
-endfont
-%***********************************************************************
-beginfont("EN:branch2")
- fsize:=(60mm,20mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=1;
- sw_numbering:=Atom;
- numbering_end:=7;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<30,!6, at 2,\~dr,!, at 4,\`1.5,-90, at 6,15,-60)
-endfont
-%***********************************************************************
-beginfont("EN:Connect atom")
- fsize:=(60mm,20mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=1;
- sw_numbering:=Atom;
- ratio_chain_ring:=1;
-%----------------------------------------------------------------------
- MC(<-30,!6, at 3,\,!3,&6~bd, at 9,&4~bz)
-endfont
-%***********************************************************************
-beginfont("EN:ring")
- fsize:=(60mm,20mm);
- sw_trimming:=1;
- fmargin:=(2mm,3mm);
- sw_numbering:=Bond;
-%----------------------------------------------------------------------
- MC(?6)
-endfont
-%***********************************************************************
-beginfont("EN:rotate 1")
- fsize:=(60mm,20mm);
- fmargin:=(2mm,3mm);
- sw_trimming:=1;
- sw_numbering:=Bond;
- ratio_chain_ring:=1;
- numbering_end:=7;
- defaultscale:=0.5;
- labeloffset:=2bp;
- MC(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf,
- {3,4^180}:/_~dt)
- add(
- drawarrow B8/*.7{B8left}..{B3left}B3/*.7; label.urt("90",B8/*.7);
- drawarrow B9/*.7{B9right}..{B4right}B4/*.7; label.urt("-90",B9/*.7);
- )
-endfont
-%***********************************************************************
-beginfont("EN:change bond 1")
- fsize:=(70mm,10mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=0;
- ratio_chain_ring:=1;
- MC(<-30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm)
- add(defaultscale:=0.6; labeloffset:=0;
- label.rt("(dm)",A1+(0,-0.7l));
- label.rt("(dl)",A3+(0,-0.7l));
- label.rt("(dr)",A5+(0,-0.7l));
- label.rt("(db)",A6+(0,-0.7l));
- label.rt("(db)",A7+(0,-0.7l));
- label.rt("(tm)",A9+(0,-0.7l));
- )
-endfont
-%***********************************************************************
-beginfont("EN:change bond 2")
- fsize:=(70mm,10mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=0;
- ratio_chain_ring:=1;
- MC(<-30,!~wf,!,!~wb,!,!~zf,!,!~zb,!,!~vf,!,!~vb)
- add(defaultscale:=0.6; labeloffset:=0;
- label.rt("(wf)",A1+(0,-0.7l));
- label.rt("(wb)",A3+(0,-0.7l));
- label.rt("(zf)",A5+(0,-0.7l));
- label.rt("(zb)",A7+(0,-0.7l));
- label.rt("(vf)",A9+(0,-0.7l));
- label.rt("(vb)",A11+(0,-0.7l));
- )
-endfont
-%***********************************************************************
-beginfont("EN:change bond 3")
- fsize:=(70mm,10mm);
- fmargin:=(2mm,2mm);
- blength:=9mm;
- sw_trimming:=1;
- ratio_chain_ring:=1;
- MC(<-30,!7,1=dt,3=wv,5=bd,7=bz)
- add(defaultscale:=0.6; labeloffset:=0;
- label.rt("(dt)",A1+(0,-0.6l));
- label.rt("(wv)",A3+(0,-0.6l));
- label.rt("(bd)",A5+(0,-0.6l));
- label.rt("(bz)",A7+(0,-0.6l));
- )
-endfont
-%***********************************************************************
-beginfont("EN:over line")
- sw_trimming:=1;
- fsize:=(75mm,20mm);
- ratio_chain_ring:=1;
- MC(<30,!18,$90`1.5,90`15.5,
- {2~si_,4~wf_,6~wb_,8~zf_,10~zb_,
- 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2)
-endfont
-%***********************************************************************
-beginfont("EN:Steric ring")
- fsize:=(75mm,16mm);
- MCat(0.05,0.5)(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,
- #.5,{1^$-90,2^$90,3^$-90,4^$90}:/OH,6^$90:/!OH)
- defaultscale:=0.6;
- MCat(0.5,0.7)(0~wf_r) add(label.lft("wf_r:",A1);)
- MCat(0.5,0.2)(0~wf) add(label.lft("wf:",A1);)
- MCat(0.75,0.7)(0~bd_r) add(label.lft("bd_r:",A1);)
- MCat(0.75,0.2)(0~bd) add(label.lft("bd:",A1);)
- MCat(1,0.7)(0~wb_r) add(label.lft("wb_r:",A1);)
- MCat(1,0.2)(0~wb) add(label.lft("wb:",A1);)
-endfont
-%***********************************************************************
-beginfont("EN:change multi bond")
- fsize:=(60mm,8mm);
- fmargin:=(2mm,3mm);
- ratio_chain_ring:=1;
- MC(<30,!9,{2,4,6,8'}=dl)
-endfont
-%***********************************************************************
-beginfont("EN:change bond length1")
- fsize:=(55mm,8mm);
- sw_numbering:=Bond;
- MC(<-30,!2,!4`1.2,!2)
-endfont
-%***********************************************************************
-beginfont("EN:change bond length2")
- fsize:=(55mm,8mm);
- sw_numbering:=Bond;
- MC(<-30,!2,#1.2,!4,##,!2)
-endfont
-%***********************************************************************
-beginfont("EN:change ring length")
- fsize:=(60mm,16mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=1;
- sw_numbering:=Bond;
- MC(?6, at 4,\,?6`1.2)
-endfont
-%***********************************************************************
-beginfont("EN:Insert atom")
- sw_trimming:=1;
- fsize:=(50mm,7mm);
- MC(<-30,!2,O,!2,N,!2)
-endfont
-%***********************************************************************
-beginfont("EN:change atom")
- fsize:=(70mm,10mm);
- msize:=(0.48,1);
- MCat(0,0.5)(<30,!5,2:O,{3:5}:N)
- sw_numbering:=Atom;
- MCat(1,0.5)(<30,!5,2:O,{3:5}:N)
-endfont
-%***********************************************************************
-beginfont("EN:change atom brock address 1")
- fsize:=(70mm,14mm);
- fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,|,?6,2:O)
- sw_numbering:=Atom;
- msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
-endfont
-%***********************************************************************
-beginfont("EN:change atom brock address 2")
- fsize:=(70mm,14mm);
- fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,|,?6,||,2:N)
- sw_numbering:=Atom;
- msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
-endfont
-%***********************************************************************
-beginfont("EN:change atom absolute address")
- fsize:=(70mm,14mm);
- fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,?6,$2:N)
- sw_numbering:=Atom;
- msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
-endfont
-%***********************************************************************
-beginfont("EN:change atom relative adress")
- fsize:=(70mm,14mm);
- fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,?6,-2:N)
- sw_numbering:=Atom+Inverse;
- msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
-endfont
-%***********************************************************************
-beginfont("EN:Charged atom")
- sw_trimming:=1;
- fsize:=(60mm,12mm);
- MC(<-30,!2,N,??,p_,!2,S,n_^180,!6,7:N,7:??,9:S,7:p_,9:n_^180)
-endfont
-%***********************************************************************
-beginfont("EN:fused ring")
- fsize:=(60mm,18mm);
- fmargin:=(2mm,1.5mm);
- sw_trimming:=1;
- sw_numbering:=Bond;
- MC(<30,?6,3=?6,3=dt,{7:11}=bd_r)
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:change ring length")
- fsize:=(60mm,25mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=1;
- sw_numbering:=Bond;
- MC(?6, at 4,\,?6`1.2,5=?6,11=?6,
- {14:23}=bd_r,{5,11}=dt)
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:fused large 6 ring")
- fsize:=(60mm,18mm);
- fmargin:=(2mm,1.5mm);
- margin_top_bottom:=1.5mm;
- sw_numbering:=Bond;
- sw_trimming:=1;
- MC(<30,?6,3=?6[13],3=dt,{7:11}=bd_r)
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:fuse multi ring")
- fsize:=(70mm,20mm);
- fmargin:=(2mm,2mm);
- sw_numbering:=Bond;
- sw_trimming:=1;
- MC(<30,?6,{-3,-4,-4,-2,-2,-4,-4}=?6,{4,8,13,20,25,28,33}=dt)
-endfont
-%***********************************************************************
-beginfont("EN:fused ring 2")
- fsize:=(75mm,20mm);
- fmargin:=(2mm,2mm);
- sw_numbering:=Bond;
- msize:=(1,.9);
- MCat( 0,.5)(<30,?6,{3,(11,4)}=?6,{11,4}=dt,{12:15}=bd_r)
- add(defaultscale:=0.4; label("(1)",p0);)
- msize:=(1,.9);
- MCat(.5,.5)(<30,?6,3=?6,(11,4)=?5,{11,4}=dt,{12:14}=bd_r)
- add(defaultscale:=0.4; label("(2)",p0);)
- msize:=(1,.9);
- MCat( 1,.5)(<30,?6,3=?6,(11,4)=?4,{11,4}=dt,{12,13}=bd_r)
- add(defaultscale:=0.4; label("(3)",p0);)
-endfont
-%***********************************************************************
-beginfont("EN:fused ring 3")
- fsize:=(60mm,20mm);
- fmargin:=(2mm,2mm);
- sw_numbering:=Bond;
- MCat(0,1)(?6,{3,10}=?6,(16,4)=?6[3],{16,4}=dt,{17:19}=bd_r)
- add(defaultscale:=0.4; label("(1)",p0);)
- MCat(1,0)(?6,{3,10}=?6,(16,4)=?5[2],{16,4}=dt,{17,18}=bd_r)
- add(defaultscale:=0.4; label("(2)",p0);)
-endfont
-%***********************************************************************
-beginfont("EN:fused ring 4")
- fsize:=(60mm,20mm);
- fmargin:=(2mm,2mm);
- sw_trimming:=1;
- sw_numbering:=Bond;
- MC(<-30,?6,{3,10,15}=?6,(21,4)=?6[2],{21,4}=dt,{22,23}=bd_r)
-endfont
-%***********************************************************************
-beginfont("EN:Spiro ring ")
- fsize:=(40mm,15mm);
- sw_numbering:=Atom;
- numbering_end:=7;
- ratio_chain_ring:=1;
- MC(<30,!6, at 4,?5)
-endfont
-%***********************************************************************
-beginfont("EN:group 1")
- fsize:=(75mm,18mm);
- MC(<30,!,/_,!2,/!,!2,/!,!4,/?!,!4,/??!,!2,/'(Ph`0.8)^-60,!)
-endfont
-%***********************************************************************
-beginfont("EN:group 2")
- fsize:=(70mm,14mm);
- MC(<30,!`1,//O,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1)
- add(defaultscale:=0.75;
- label("//",A2-(0,0.45l));
- label("*/",A4-(0,0.45l));
- label("/*",A6-(0,0.45l));
- label("*/*",A8-(0,0.45l));
- label("**",A10-(0,0.45l));
- )
-endfont
-%***********************************************************************
-beginfont("EN:group 3")
- fsize:=(60mm,16mm);
- sw_trimming:=1;
- MC(<-30,#1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
-endfont
-%***********************************************************************
-beginfont("EN:group 3")
- fsize:=(75mm,25mm);
- fmargin:=(2mm,2mm);
- sw_numbering:=Atom;
- numbering_end:=17;
- MC(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10:/'(Ph`0.6)^-15,
- {11,12,13'}:*/_,{15,16,17'}:/*_)
-endfont
-%***********************************************************************
-beginfont("EN:group 4")
- fsize:=(60mm,18mm);
- sw_trimming:=1;
- fmargin:=(2mm,2mm);
- sw_numbering:=Atom; numbering_end:=9;
- MC(<30,!8`1,{2~wf,4~zf,6^-30,8^$120}:/_)
-endfont
-%***********************************************************************
-beginfont("EN:group 5")
- fsize:=(60mm,16mm);
- sw_trimming:=1;
- sw_numbering:=Atom; numbering_end:=8;
- MC(<-30,!7`1,3:/_`2^30,5:/!2>lr,7:/!2>rl)
-endfont
-%***********************************************************************
-beginfont("EN:chain strech direction mode 1")
- fsize:=(50mm,25mm);
- sw_trimming:=1;
- ratio_chain_ring:=1;
- MC(
- ?4,{3^-90,3^-30,3^90}:/'(!3,"{hz}")>hz,
- {1^-60,1,1^60}:/'(!3,"{vt}")>vt
- )
-endfont
-%***********************************************************************
-beginfont("EN:chain strech direction mode 2")
- fsize:=(60mm,20mm);
- sw_trimming:=1;
- ratio_chain_ring:=1;
- MC(
- <-30,!6,{3^-30,3,3^30}:/'(!,!,!,"{lr}")>lr,
- {5^-30,5,5^30}:/'(!,!,!,"{rl}")>rl
- )
-endfont
-%***********************************************************************
-beginfont("EN:chain strech direction mode 3")
- fsize:=(40mm,20mm);
- sw_trimming:=1;
- MC(<30,!4,2:/!6>30,4:/!4>-45)
-endfont
-%***********************************************************************
-beginfont("EN:chain strech direction mode 4")
- fsize:=(60mm,20mm);
- sw_trimming:=1;
- MC(<30,!6,6>'(90,-90,90,-90,90):/!5)
-endfont
-%***********************************************************************
-beginfont("EN:change atom and group")
- fsize:=(60mm,12mm);
- sw_trimming:=1;
- MC(<-30,!2,NH,!2,N!,!2,N!2,!2,SO,!2,SOO,!)
-endfont
-%***********************************************************************
-beginfont("EN:methyl*2,isopropyl,tert-butyl")
- fsize:=(60mm,12mm);
- sw_trimming:=1;
- MC(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!)
-endfont
-%***********************************************************************
-beginfont("EN:User definition")
- fsize:=(60mm,13mm);
- sw_trimming:=1;
- iBuOH:='(!,/_,!,OH);
- MC(<30,?6,{4,6}:/iBuOH)
-endfont
-%***********************************************************************
-beginfont("EN:Inline definition")
- fsize:=(60mm,13mm);
- fmargin:=(2mm,1mm);
- sw_trimming:=1;
- MC(<30,!8,{2,6}:/'(!,/_,!,OH))
-endfont
-%***********************************************************************
-beginfont("EN:Move position")
- fsize:=(70mm,16mm);
- fmargin:=(2mm,1mm);
- sw_trimming:=1;
- MC(<30,?6, at 3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15)
- add(drawdot A1 withpen pencircle scaled 2bp;
- pickup pencircle scaled 0.1bp;
- for i=0 upto 6:
- draw (A1+(l*i,l-3bp))--(l*i,l+3bp);
- endfor
- draw A1--(A1+(0,1l))--A1+(6l,1l);
- draw (A1+(0,1l))--(A1+(-3bp,1l));
- )
-endfont
-%***********************************************************************
-beginfont("EN:Serial number")
- fsize:=(75mm,14mm);
- max_blength:=8mm;
- sw_numbering:=Atom; numbering_end:=15;
- MC(<30,!14,{2,6:10,14}:/_~bd_r`0.5)
-endfont
-%***********************************************************************
-beginfont("EN:Change color")
- fsize:=(50mm,20mm);
- max_blength:=8mm;
- MC(
- <30,Ph,{2,5}:N,3:/NH2,4:/COOH,
- 2:red,5:blue,3=green
- )
-endfont
-%***********************************************************************
-beginfont("EN:Change font")
- fsize:=(50mm,20mm);
- max_blength:=8mm;
- atomfont:="cmr8";
- MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH)
-endfont
-%***********************************************************************
-beginfont("EN:mangle")
- fsize:=(50mm,15mm);
- blength:=6mm;
- mangle:=0;
- MCat(0.2,0.5)(Ph)
- add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);)
- mangle:=30;
- MCat(0.8,0.5)(Ph)
- add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);)
-endfont
-%***********************************************************************
-beginfont("EN:blength=0")
- sw_frame:=Bothside;
- fsize:=(40mm,15mm);
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:0<blength=<1")
- sw_frame:=Bothside;
- fsize:=(40mm,15mm);
- blength:=0.1;
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:blength>1")
- sw_frame:=Bothside;
- fsize:=(40mm,15mm);
- blength:=8mm;
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%***********************************************************************
-beginfont("EN:msize=(1)")
- sw_frame:=Bothside+Mol;
- fsize:=(40mm,15mm);
- msize:=(1,1);
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%------------------------------------------------------
-beginfont("EN:msize=(0.25,1)")
- sw_frame:=Bothside+Mol;
- fsize:=(40mm,15mm);
- msize:=(0.25,1);
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%------------------------------------------------------
-beginfont("EN:msize=(11mm,11mm)")
- sw_frame:=Bothside+Mol;
- fsize:=(40mm,15mm);
- msize:=(11mm,11mm);
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%***********************************************************************
-beginfont("EN:mposition")
- sw_frame:=Bothside+Mol;
- fsize:=(40mm,15mm);
- msize:=(1,0.8);
- mposition:=(0.5,0.5);
- MC(<30,Ph)
-endfont
-%-----------------------------------------------------
-beginfont("EN:mposition")
- sw_frame:=Bothside+Mol;
- fsize:=(40mm,15mm);
- msize:=(1,0.8);
- mposition:=(1,0);
- MC(<30,Ph)
-endfont
-%-----------------------------------------------------
-beginfont("EN:mposition")
- sw_frame:=sw_frame+Mol;
- fsize:=(40mm,15mm);
- msize:=(1,0.8);
- mposition:=(10mm,4mm);
- MC(<30,Ph)
- ext(drawdot p1 withpen pencircle scaled 3pt;
- pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%***********************************************************************
-beginfont("EN:Font size")
- fsize:=(40mm,12mm);
- sw_frame:=Outside;
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- )
-endfont
-%***********************************************************************
-beginfont("EN:fmargin")
- fsize:=(40mm,12mm);
- sw_frame:=Bothside+Mol;
- fmargin:=(10mm,1mm);
- MC(<30,Ph)
- ext(pickup pencircle scaled 0.2pt;
- for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
- for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
- for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
- for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
- drawdot p0 withpen pencircle scaled 3pt;
- )
-endfont
-%***********************************************************************
-beginfont("EN:offset_thickness")
- fsize:=(60mm,12mm);
- offset_thickness:=0.0pt; MCat(0.1,0.5)(<30,Ph)
- offset_thickness:=0.2pt; MCat(0.55,0.5)(<30,Ph)
- offset_thickness:=0.5pt; MCat(1,0.5)(<30,Ph)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.0pt",(0,1bp));
- label.urt("0.2pt",(0.36w,1bp));
- label.urt("0.5pt",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:offset_bond_gap")
- fsize:=(60mm,12mm);
- offset_bond_gap:=0.0pt;
- MCat(0.1, .5)(<30,Ph)
- offset_bond_gap:=0.3pt; %<<== default
- MCat(.55, .5)(<30,Ph)
- offset_bond_gap:=1.0pt;
- MCat(1, .5)(<30,Ph)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.0pt",(0,1bp));
- label.urt("0.3pt",(0.36w,1bp));
- label.urt("1.0pt",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:offset_atom")
- fsize:=(60mm,12mm);
- offset_atom:=0.0pt;
- MCat(0.1, .5)(<30,?6,3:O)
- offset_atom:=0.8pt; %<<== default
- MCat(.55, .5)(<30,?6,3:O)
- offset_atom:=2.0pt;
- MCat(1, .5)(<30,?6,3:O)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.0pt",(0,1bp));
- label.urt("0.8pt",(0.36w,1bp));
- label.urt("2.0pt",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:offset_wedge")
- fsize:=(60mm,12mm);
- offset_wedge:=0.0pt;
- MCat(0.1,0.5)(<30,?6,5:*/_)
- offset_wedge:=0.4pt; %<<== default
- MCat(0.55,0.5)(<30,?6,5:*/_)
- offset_wedge:=1.0pt;
- MCat(1, 0.5)(<30,?6,5:*/_)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.0pt",(0,1bp));
- label.urt("0.4pt",(0.36w,1bp));
- label.urt("1.0pt",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:max_blength")
- fsize:=(60mm,20mm);
- sw_frame:=sw_frame+Mol;
- max_blength:=5mm;
- MCat(0, .5)(<30,Ph)
- max_blength:=8mm;
- MCat(.4,.5)(<30,Ph)
- max_blength:=10mm;
- MCat(1, .5)(<30,Ph) %<<== default
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label("5mm", (0.1w,0.5h));
- label("8mm", (0.42w,0.5h));
- label("10mm",(0.82w,0.5h));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_thickness_bond")
- fsize:=(60mm,12mm);
- ratio_thickness_bond:=0.005;
- MCat(0.1,0.5)(<30,Ph)
- ratio_thickness_bond:=0.015; %<<== default
- MCat(.55,0.5)(<30,Ph)
- ratio_thickness_bond:=0.03;
- MCat(1, 0.5)(<30,Ph)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.005",(0,1bp));
- label.urt("0.015",(0.36w,1bp));
- label.urt("0.030",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_char_bond")
- fsize:=(60mm,12mm);
- ratio_char_bond:=1.0;
- MCat(0, .5)(<30,?6,6:O,3:NH)
- ratio_char_bond:=1.5; %<<== default
- MCat(.5, .5)(<30,?6,6:O,3:NH)
- ratio_char_bond:=2.0;
- MCat( 1, .5)(<30,?6,6:O,3:NH)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("1.0",(0,1bp));
- label.urt("1.5",(0.36w,1bp));
- label.urt("2.0",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_bondgap_bond")
- fsize:=(60mm,12mm);
- ratio_bondgap_bond:=0.10;
- MCat(0.1, .5)(<30,Ph)
- ratio_bondgap_bond:=0.15; %<<== default
- MCat(.55, .5)(<30,Ph)
- ratio_bondgap_bond:=0.20;
- MCat(1 , .5)(<30,Ph)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.10",(0,1bp));
- label.urt("0.15",(0.36w,1bp));
- label.urt("0.20",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_atom_bond")
- fsize:=(60mm,12mm);
- ratio_atom_bond:=0.25;
- MCat(0.1, .5)(<30,?6,3:O)
- ratio_atom_bond:=0.33; %<<== default
- MCat(.55, .5)(<30,?6,3:O)
- ratio_atom_bond:=0.45;
- MCat(1, .5)(<30,?6,3:O)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.25",(0,1bp));
- label.urt("0.33",(0.36w,1bp));
- label.urt("0.45",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_wedge_bond")
- fsize:=(70mm,12mm);
- ratio_wedge_bond:=0.1;
- MCat(0.05, .5)(?6,4:*/_)
- ratio_wedge_bond:=0.12; %<<== default
- MCat(.55, .5)(?6,4:*/_)
- ratio_wedge_bond:=0.2;;
- MCat(1 , .5)(?6,4:*/_)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.10",(0,1bp));
- label.urt("0.12",(0.36w,1bp));
- label.urt("0.20",(0.7w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_atomgap_atom")
- fsize:=(70mm,12mm);
- sw_frame:=sw_frame+Atom;
- ratio_atomgap_atom:=0.00;
- MCat(0, .5)(<30,!2`0.5,2:O)
- ratio_atomgap_atom:=0.050; %<<== default
- MCat(.5,.5)(<30,!2`0.5,2:O)
- ratio_atomgap_atom:=0.12;
- MCat(1, .5)(<30,!2`0.5,2:O)
- ext(defaultscale:=0.75; labeloffset:=1bp;
- label.urt("0.00",(0.05w,1bp));
- label.urt("0.05",(0.45w,1bp));
- label.urt("0.12",(0.85w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_chain_ring")
- fsize:=(70mm,12mm);
- ratio_chain_ring:= 0.4;
- MCat(0.05, .5)(<30,?6,4:/!)
- ratio_chain_ring:= 0.66; %<<== default
- MCat(.45, .5)(<30,?6,4:/!)
- ratio_chain_ring:= 1;
- MCat(1, .5)(<30,?6,4:/!)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.40",(0,1bp));
- label.urt("0.66",(0.3w,1bp));
- label.urt("1.0" ,(0.62w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:ratio_hashgap_bond")
- fsize:=(70mm,15mm);
- ratio_hashgap_bond:=0.06;
- MCat(0.08, .5)(<30,!2,2:/*_`1.5)
- ratio_hashgap_bond:=0.12; %<<== default
- MCat( .55, .5)(<30,!2,2:/*_`1.5)
- ratio_hashgap_bond:=0.20;
- MCat(1, .5)(<30,!2,2:/*_`1.5)
- ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("0.06",(0,1bp));
- label.urt("0.12",(0.4w,1bp));
- label.urt("0.20",(0.77w,1bp));
- )
-endfont
-%***********************************************************************
-beginfont("EN:Switwch numbering atom")
- fsize:=(60mm,20mm);
- ratio_chain_ring:=1;
- numbering_start:=3; numbering_end:=8;
- sw_numbering:=Atom; MCat(.5,.9)(<-30,!9)
- sw_numbering:=Atom+Brock; MCat(.5,.5)(<-30,!9)
- sw_numbering:=Atom+Inverse; MCat(.5,.1)(<-30,!9)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch numbering bond")
- fsize:=(60mm,20mm);
- ratio_chain_ring:=1;
- numbering_start:=3; numbering_end:=8;
- sw_numbering:=Bond; MCat(.5,.9)(<-30,!9)
- sw_numbering:=Bond+Brock; MCat(.5,.5)(<-30,!9)
- sw_numbering:=Bond+Inverse; MCat(.5,.1)(<-30,!9)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch trimming")
- fsize:=(60mm,20mm);
- sw_frame:=Bothside+Mol;
- msize:=(1,.7); MCat(.2,.3)(Ph)
- MCat(.8,.7)(Ph)
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:Switwch trimming")
- fsize:=(60mm,20mm);
- sw_frame:=Bothside+Mol;
- sw_trimming:=1;
- msize:=(1,.7);
- MCat(.2,.3)(Ph)
- MCat(.8,.7)(Ph)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch Expand")
- fsize:=(60mm,20mm);
- MCat(0, .5)(<30,Ph,4:/COOH,3:/NH2)
- sw_expand:=1;
- MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch abbreviate group")
- fsize:=(60mm,12mm);
- MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
- sw_abbreviate:=Group;
- MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch abbreviate bondtype")
- fsize:=(60mm,12mm);
- MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
- sw_abbreviate:=Bond;
- MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch font frame 1")
- fsize:=(30mm,10mm);
- fmargin:=(5mm,1.5mm);
- sw_frame:=Outside;
- MC(<30,Ph)
-endfont
-beginfont("EN:Switwch font frame 2")
- fsize:=(30mm,10mm);
- fmargin:=(5mm,1.5mm);
- sw_frame:=Inside;
- MC(<30,Ph)
-endfont
-beginfont("EN:Switwch font frame 3")
- fsize:=(30mm,10mm);
- fmargin:=(5mm,1.5mm);
- sw_frame:=Bothside;
- MC(<30,Ph)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch molecular frame")
- sw_frame:=Outside;
- fsize:=(40mm,11mm);
- msize:=(1,1);
- sw_frame:=sw_frame+Mol;
- MC(<30,Ph)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch atom frame")
- fsize:=(60mm,10mm);
- sw_frame:=sw_frame+Atom;
- MC(<30,COOH,!,COOH)
-endfont
-%***********************************************************************
-beginfont("EN:Local setting 1")
- fsize:=(15mm,12mm);
- MC(Ph)
-endfont
-beginfont("EN:Local setting 2")
- fsize:=(15mm,12mm);
- ratio_thickness_bond:=0.05;
- MC(Ph)
-endfont
-beginfont("EN:Local setting 3")
- fsize:=(15mm,12mm);
- MC(Ph)
-endfont
-%***********************************************************************
-save_ratio:=ratio_thickness_bond;
-beginfont("EN:Global setting 1")
- fsize:=(15mm,12mm);
- MC(Ph)
-endfont
-ratio_thickness_bond:=0.05;
-beginfont("EN:Global setting 2")
- fsize:=(15mm,12mm);
- MC(Ph)
-endfont
-beginfont("EN:Global setting 3")
- fsize:=(15mm,12mm);
- MC(Ph)
-endfont
-ratio_thickness_bond:=save_ratio;
-%***********************************************************************
-beginfont("EN:MC() ")
- fmargin:=(0.5mm,0.5mm);
- fsize:=(40mm,15mm);
- sw_frame:=Outside+Mol;
- MC(<30,Ph,4:/Cl,3:/F)
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:MCat()")
- defaultsize:=5bp;
- fsize:=(60mm,40mm);
- fmargin:=(3mm,3mm);
- blength:=0.07;
- sw_frame:=Outside;
- mangle:=0;
- for i=1 step -0.5 until 0:
- for j=0 step 0.33 until 1:
- MCat(j,i)(Ph,4:N)
- add(
- drawarrow((A1+A1up**aw)..A1);
- label(decimal(mangle),p0+(0.5w,0.5h));
- )
- mangle:=mangle+30;
- endfor
- endfor
-endfont
-%***********************************************************************
-beginfont("EN:Pyridine",":<30,Ph,2:N")
- sw_trimming:=0;
- fsize:=(12mm,12mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:Pyridine",":<30,Ph,2):N")
- sw_trimming:=0;
- fsize:=(12mm,12mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:add() 1")
- fsize:=(70mm,40mm);
- sw_frame:=sw_frame+Atom+Mol;
- max_blength:=10mm;
- msize:=(.91,.9);
- MCat(.5,.85)(<30,?6,{2,5}:O)
- add(
- defaultscale:=.8;
- labeloffset:=.3aw;
- dotlabel.lft("p0",p0);
- dotlabel.rt( "p0+(w,h)",p0+(w,h));
- dotlabel.ulft("A1",A1);
- drawarrow A1..A1+__*l<<A1ang;
- dotlabel.lrt( "B3s",B3s);
- dotlabel.rt("B3m",B3m);
- drawarrow B3m..B3m+__*l<<(B3ang+90);
- dotlabel.ulft("A6",A6);
- drawarrow A1{A1down}..A6;
- dotlabel.urt( "B3e",B3e);
- label.rt( "An="&decimal(An)&
- " Bn="&decimal(Bn)&
- " aw="&decimal(aw)&
- " em="&decimal(em),
- p0+(-9em,-1.5em));
- label.rt( "w="&decimal(w)&
- " h="&decimal(h)&
- " l="&decimal(l),
- p0+(-9em,-3em));
- )
-endfont
-%***********************************************************************
-beginfont("EN:add() 2")
- fsize:=(70mm,20mm);
- msize:=(1,0.85); MCat(0,0)(<30,Ph,3=dl,4:/NH2)
- add(labeloffset:=.7aw;
- label.top(lonepair 90,A7);
- drawarrow (A7+up**1.2aw){A7left}..{B7right}B7/*0.3;
- drawarrow B3m..A3+B2up**1.5aw..{A3down}A3;
- )
- MCat(1,0)(<30,?6,{1,5}=dl,4://NH2)
- add(labeloffset:=.7aw;
- label.top(plus,A7);
- label.urt(minus,A3);
- label(lonepair A3ang,A3+A3up**.7aw);
- )
- ext(drawdblarrow (0.4w,0.4h)..(0.55w,0.4h);)
-endfont
-%***********************************************************************
-beginfont("EN:ext()")
- fsize:=(70mm,30mm);
- blength:=0.065;
- sw_label_emu:=1;
- %
- MCat(0.1,0.5)(<-210,60`1,60`1,60`1,{1,3}=dl,1:/R1,4:/R2^-60)
- add(
- defaultscale:=0.6;
- label.bot("Diene",p0+(0.5w,0));
- )
- MCat(0.4,0.5)(<-30,-60`1,1=dl,1:/R3,2:/R4^60)
- add(
- defaultscale:=0.6;
- label.bot("Dienophile",p0+(0.5w,0));
- )
- MCat(0.9,0.5)(<30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1)
- ext(
- drawarrow (0.52w,0.5h)..(0.6w,0.5h);
- defaultscale:=0.7;
- label("+",(0.25w,0.5h));
- ratio_thickness_char:=0.125;
- label.bot("Diels-Alder Reaction",(0.5w,h));
- )
-endfont
-%***********************************************************************
-% Global ext() setting 1
-save_defaultsize:=defaultsize;
-defaultsize:=5bp;
-beginfont("EN:?3")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(<30,?3)
-endfont
-beginfont("EN:?4")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(?4)
- %-------------------------------
- ext(label.top(inf_EN,(0.5w,0));)
- %-------------------------------
-endfont
-beginfont("EN:?5")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(?5)
-endfont
-beginfont("EN:?5")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(?6)
-endfont
-%-----------------------------------------------------------------------
-beginfont("EN:?3")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(<30,?3)
-endfont
-%-------------------------------
-ext(label.top(inf_EN,(0.5w,0));)
-%-------------------------------
-beginfont("EN:?4")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(?4)
-endfont
-beginfont("EN:?5")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(?5)
-endfont
-%---------
-ext_clear;
-%---------
-beginfont("EN:?6")
- fsize:=(12mm,15mm);
- MCat(0.5,1)(?6)
-endfont
-defaultsize:=save_defaultsize;
-%***************************************************************************
-beginfont("t:EN","v:Luciferin")
- fsize:=(50mm,15mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***************************************************************************
-beginfont("EN:Colchicine","MW:385.41",
- %---------------------------------------
- ": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ",
- ": {-1,-4,-6}=dl,-2://O,-3:/O!, ",
- ": @9,\,NH,!,//O,! ")
- %---------------------------------------
- fsize:=(50mm,20mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***************************************************************************
-beginfont("EN:Paclitaxel","MW:853.91",
- %------------------------------------------------------
- ": ?6,5=dl, at 3,#1,36,45,45,45,45,##, ",
- ": &($5),-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||, ",
- ": 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60, ",
- ": 9:*/_^60,10://O, ",
- ": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
- ": @7,\*,O,-45,//O,60,Ph, at 11,*\,O,-60,//O,60, ",
- ": @12,\*^-15,O,60,//O,-60 ")
- %------------------------------------------------------
- fsize:=(50mm,25mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***************************************************************************
-beginfont("EN:Maltose","MW:342.3",
- %------------------------------------------------------
- ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ",
- ": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ",
- ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
- ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ")
- %------------------------------------------------------
- fsize:=(50mm,20mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***********************************************************************
-beginfont("EN:Cellobiose","MW:342.3",
- %------------------------------------------------------
- ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
- ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ",
- ": @4,$0~arc_ltr,O,$0~arc_lbr, ",
- ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
- ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ")
- %------------------------------------------------------
- fsize:=(50mm,20mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***************************************************************************
-ext(defaultfont:="uhvr8r"; defaultscale:=.75;
- label.urt("NO = "&decimal(char_num),(0.01w,0.55h));
- label.urt("EN = "&inf_EN ,(0.01w,0.52h));
- label.urt("MW(D) = "&inf_MW ,(0.01w,0.49h));
- label.urt("MW(C) = "&cal_MW ,(0.01w,0.46h));
- label.urt("FM(C) = "&cal_FM ,(0.01w,0.43h));
- label.urt("w = "&decimal(w) ,(0.01w,0.40h));
- label.urt("h = "&decimal(h) ,(0.01w,0.37h));
- label.urt("n = "&decimal(n) ,(0.01w,0.34h));
- label.urt("ratio_thickness_bond = "&decimal(ratio_thickness_bond),
- (0.01w,0.31h));
- label.urt("ratio_atom_bond = "&decimal(ratio_atom_bond),
- (0.01w,0.28h));
- label.urt("ratio_bondgap_bond = "&decimal(ratio_bondgap_bond),
- (0.01w,0.25h));
- label.urt("ratio_chain_ring = "&decimal(ratio_chain_ring),
- (0.01w,0.22h));
- label.urt("sw_trimming = "&decimal(sw_trimming),(0.01w,0.13h));
- label.urt("mc1= "&mc1,(0.01w,0.09h));
- label.urt("mc2= "&mc2,(0.01w,0.06h));
- label.urt("mc3= "&mc3,(0.01w,0.03h));
-)
-%***************************************************************************
-beginfont("EN:Ampicillin","MW:349.405",
-": <45,?4,-3=?5,2:N,7:S,",
-": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,",
-": @4,*\^15,NH,!,//O,!,/*NH2,!,Ph"
-)
- fsize:=(72mm,85mm);
- blength:=6mm;
- if check(mc)=0: MCat(0.5,0.95)(scantokens(mc)) fi
-endfont
-%***************************************************************************
-beginfont("EN:Cholesterol","MW:386.65",
- ": <30,?6,{-4,-2}=?6,-4=?5,7=dl, ",
- ": 10:/*H^180,11:/*H^-60,17:/*H^-54, ",
- ": 1:*/OH,{4,12}:*/_^60, at -1,18,/*_,-60,!3,?!")
- fsize:=(72mm,85mm);
- blength:=5.5mm;
- if check(mc)=0: MCat(0.5,0.95)(scantokens(mc)) fi
-endfont
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-bye
Added: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp (rev 0)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-01-17 20:54:44 UTC (rev 61630)
@@ -0,0 +1,1296 @@
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.01.17
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+input mcf2graph.mp; %% it must be version 4.78
+% ** use data base file 'mcf_data_base.mcf'
+message "mcf_man_soc 2022.01.17"; message "";
+%------------------------------------------------------------------------
+sw_mframe:=0;
+sw_expand:=0;
+%%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));)
+%***********************************************************************
+fsize:=(40mm,25mm);
+blength:=6mm;
+%***********************************************************************
+beginfigm("EN:Glycine",":<30,NH2,!2,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Alanine",":<30,NH2,!~wb,/_,!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Valine",":<30,NH2,!~wb,/?!,!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Leucine",":<30,NH2,!~wb,/'(!,?!),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Isoleucine",":<30,NH2,!~wb,/'(/*_,!2),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Serine",":<30,NH2,!~wb,/!OH,!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Threonine",":<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Cysteine",":<30,NH2,!~wb,/!SH,!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Methionine",":<30,NH2,!~wb,/'(!2,S,!),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Phenylalanine",":<30,NH2,!~wb,/!Ph,!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Tyrosine",":<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Triptophan",
+ ":<30,NH2,!~wb,!,COOH, at 2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Prorine",":<18,?5,3:NH,4:*/COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Glutamine",
+ ":<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!,//O,!,NH2")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Asparagine",":<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Aspartic acid",":<30,NH2,!~wb,/!COOH,!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Glutamic acid",":<30,NH2,!~wb,/'(!2,COOH),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Lysine",":<30,NH2,!~wb,/'(!4,NH2),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Arginine",
+ ":<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!2,NH,!,//NH,!,NH2")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Hystidine",
+ ":<30,NH2,!~wb,!,COOH, at 2,\,!,|,?5,{1,3}=dl,3:N,5:NH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-DOPA",":<30,NH2,!~wb,!,COOH, at 2,\,!,Ph,{-3,-4}:/OH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:Ornithine",":<30,NH2,!~wb,/'(!3,NH2),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:Citrulline",":<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:GABA",":<30,NH2,!4,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:amino Levulinic acid",":<30,NH2,!2,//O,!3,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:4-amino benzoic acid",":<30,Ph,1:/NH2,4:/COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Carboxyl glutamic acid",
+ ":<30,NH2,!~wb,/'(!,/COOH,!,COOH),!,COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:L-Hydroxy Prorine",":<18,?5,1:/OH,3:NH,4:*/COOH")
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+fsize:=(60mm,35mm);
+blength:=0mm;
+max_blength:=10mm;
+ratio_thickness_bond:=0.015;
+ratio_atom_bond:=0.36;
+sw_frame:=Outside;
+fmargin:=(2mm,1mm);
+%***********************************************************************
+beginfigm("EN:Chain 1")
+ fsize:=(60mm,17mm);
+ sw_numbering:=Bond;
+ numbering_end:=6;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<15,-30,45,-45,60,$300,$0,
+ {1^$15,2^$345,3^$30,4^$345}:/_~dt,{5,6}=vf,
+ )
+ add(
+ defaultscale:=0.5;
+ labeloffset:=2bp;
+ drawarrow B7/*.7{B7right}..{B1right}B1/*.7; label.ulft("-30",B7/*.7);
+ drawarrow B8/*.7{B8left}..{B2left}B2/*.7; label.llft("45",B8/*.7);
+ drawarrow B9/*.7{B9right}..{B3right}B3/*.7; label.ulft("-45",B9/*.7);
+ drawarrow B10/*.7{B10left}..{B4left}B4/*.7; label.llft("60",B10/*.7);
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:Chain 2")
+ fsize:=(60mm,17mm);
+ sw_numbering:=Bond;
+ numbering_end:=6;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<-30,!6,
+ {1^-120,2^60,3^-60,4^60,5^-60,6^60}:/_~dt
+ )
+ add(
+ defaultscale:=0.5;
+ labeloffset:=2bp;
+ drawarrow B7/*.7{B7right}..{B1right}B1/*.7; label.ulft("-60",B7/*.7);
+ drawarrow B8/*.7{B8left}..{B2left}B2/*.7; label.llft("60",B8/*.7);
+ drawarrow B9/*.7{B7right}..{B3right}B3/*.7; label.ulft("-60",B9/*.7);
+ drawarrow B10/*.7{B10left}..{B4left}B4/*.7; label.llft("60",B10/*.7);
+ drawarrow B11/*.7{B11right}..{B5right}B5/*.7; label.ulft("-60",B11/*.7);
+ drawarrow B12/*.7{B12left}..{B6left}B6/*.7; label.llft("60",B12/*.7);
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:Jump and Branch")
+ fsize:=(60mm,16mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=1;
+ sw_numbering:=Atom;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<-30,!6, at 3,0,!, at 5,-30)
+endfigm
+%***********************************************************************
+beginfigm("EN:Jump and Branch")
+ fsize:=(60mm,16mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Atom;
+ sw_trimming:=1;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<-30,!6, at 3,\,!)
+endfigm
+%***********************************************************************
+beginfigm("EN:branch1")
+ fsize:=(60mm,16mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Atom;
+ sw_trimming:=1;
+ numbering_end:=10;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<30,!10, at 2,\,!, at 4,*\,!, at 6,\*,!, at 8,\\,!, at 10,*\*,!)
+endfigm
+%***********************************************************************
+beginfigm("EN:branch2")
+ fsize:=(60mm,20mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=1;
+ sw_numbering:=Atom;
+ numbering_end:=7;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<30,!6, at 2,\~dr,!, at 4,\`1.5,-90, at 6,15,-60)
+endfigm
+%***********************************************************************
+beginfigm("EN:Connect atom")
+ fsize:=(60mm,20mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=1;
+ sw_numbering:=Atom;
+ ratio_chain_ring:=1;
+%----------------------------------------------------------------------
+ MC(<-30,!6, at 3,\,!3,&6~bd, at 9,&4~bz)
+endfigm
+%***********************************************************************
+beginfigm("EN:ring")
+ fsize:=(60mm,20mm);
+ sw_trimming:=1;
+ fmargin:=(2mm,3mm);
+ sw_numbering:=Bond;
+%----------------------------------------------------------------------
+ MC(?6)
+endfigm
+%***********************************************************************
+beginfigm("EN:rotate 1")
+ fsize:=(60mm,20mm);
+ fmargin:=(2mm,3mm);
+ sw_trimming:=1;
+ sw_numbering:=Bond;
+ ratio_chain_ring:=1;
+ numbering_end:=7;
+ defaultscale:=0.5;
+ labeloffset:=2bp;
+ MC(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf,
+ {3,4^180}:/_~dt)
+ add(
+ drawarrow B8/*.7{B8left}..{B3left}B3/*.7; label.urt("90",B8/*.7);
+ drawarrow B9/*.7{B9right}..{B4right}B4/*.7; label.urt("-90",B9/*.7);
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:change bond 1")
+ fsize:=(70mm,10mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=0;
+ ratio_chain_ring:=1;
+ MC(<-30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm)
+ add(defaultscale:=0.6; labeloffset:=0;
+ label.rt("(dm)",A1+(0,-0.7l));
+ label.rt("(dl)",A3+(0,-0.7l));
+ label.rt("(dr)",A5+(0,-0.7l));
+ label.rt("(db)",A6+(0,-0.2l));
+ label.rt("(db)",A7+(0,-0.7l));
+ label.rt("(tm)",A9+(0,-0.7l));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:change bond 2")
+ fsize:=(70mm,10mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=0;
+ ratio_chain_ring:=1;
+ MC(<-30,!~wf,!,!~wb,!,!~zf,!,!~zb,!,!~vf,!,!~vb)
+ add(defaultscale:=0.6; labeloffset:=0;
+ label.rt("(wf)",A1+(0,-0.7l));
+ label.rt("(wb)",A3+(0,-0.7l));
+ label.rt("(zf)",A5+(0,-0.7l));
+ label.rt("(zb)",A7+(0,-0.7l));
+ label.rt("(vf)",A9+(0,-0.7l));
+ label.rt("(vb)",A11+(0,-0.7l));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:change bond 3")
+ fsize:=(70mm,10mm);
+ fmargin:=(2mm,2mm);
+ blength:=9mm;
+ sw_trimming:=1;
+ ratio_chain_ring:=1;
+ MC(<-30,!7,1=dt,3=wv,5=bd,7=bz)
+ add(defaultscale:=0.6; labeloffset:=0;
+ label.rt("(dt)",A1+(0,-0.6l));
+ label.rt("(wv)",A3+(0,-0.6l));
+ label.rt("(bd)",A5+(0,-0.6l));
+ label.rt("(bz)",A7+(0,-0.6l));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:over line")
+ sw_trimming:=1;
+ fsize:=(75mm,20mm);
+ ratio_chain_ring:=1;
+ MC(<30,!18,$90`1.5,90`15.5,
+ {2~si_,4~wf_,6~wb_,8~zf_,10~zb_,
+ 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2)
+endfigm
+%***********************************************************************
+beginfigm("EN:Steric ring")
+ fsize:=(75mm,16mm);
+ MCat(0.05,0.5)(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,
+ #.5,{1^$-90,2^$90,3^$-90,4^$90}:/OH,6^$90:/!OH)
+ defaultscale:=0.6;
+ MCat(0.5,0.7)(0~wf_r) add(label.lft("wf_r:",A1);)
+ MCat(0.5,0.2)(0~wf) add(label.lft("wf:",A1);)
+ MCat(0.75,0.7)(0~bd_r) add(label.lft("bd_r:",A1);)
+ MCat(0.75,0.2)(0~bd) add(label.lft("bd:",A1);)
+ MCat(1,0.7)(0~wb_r) add(label.lft("wb_r:",A1);)
+ MCat(1,0.2)(0~wb) add(label.lft("wb:",A1);)
+endfigm
+%***********************************************************************
+beginfigm("EN:change multi bond")
+ fsize:=(60mm,8mm);
+ fmargin:=(2mm,3mm);
+ ratio_chain_ring:=1;
+ MC(<30,!9,{2,4,6,8'}=dl)
+endfigm
+%***********************************************************************
+beginfigm("EN:change bond length1")
+ fsize:=(55mm,8mm);
+ sw_numbering:=Bond;
+ MC(<-30,!2,!4`1.2,!2)
+endfigm
+%***********************************************************************
+beginfigm("EN:change bond length2")
+ fsize:=(55mm,8mm);
+ sw_numbering:=Bond;
+ MC(<-30,!2,#1.2,!4,##,!2)
+endfigm
+%***********************************************************************
+beginfigm("EN:change ring length")
+ fsize:=(60mm,16mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=1;
+ sw_numbering:=Bond;
+ MC(?6, at 4,\,?6`1.2)
+endfigm
+%***********************************************************************
+beginfigm("EN:Insert atom")
+ sw_trimming:=1;
+ fsize:=(50mm,7mm);
+ MC(<-30,!2,O,!2,N,!2)
+endfigm
+%***********************************************************************
+beginfigm("EN:change atom")
+ fsize:=(70mm,10mm);
+ msize:=(0.48,1);
+ MCat(0,0.5)(<30,!5,2:O,{3:5}:N)
+ sw_numbering:=Atom;
+ MCat(1,0.5)(<30,!5,2:O,{3:5}:N)
+endfigm
+%***********************************************************************
+beginfigm("EN:change atom brock address 1")
+ fsize:=(70mm,14mm);
+ fmargin:=(3mm,1.5mm);
+ MCat(0,.5)(?6, at 4,\,|,?6,2:O)
+ sw_numbering:=Atom;
+ msize:=(1,.88);
+ MCat(1,.5)(?6, at 4,\,?6)
+endfigm
+%***********************************************************************
+beginfigm("EN:change atom brock address 2")
+ fsize:=(70mm,14mm);
+ fmargin:=(3mm,1.5mm);
+ MCat(0,.5)(?6, at 4,\,|,?6,||,2:N)
+ sw_numbering:=Atom;
+ msize:=(1,.88);
+ MCat(1,.5)(?6, at 4,\,?6)
+endfigm
+%***********************************************************************
+beginfigm("EN:change atom absolute address")
+ fsize:=(70mm,14mm);
+ fmargin:=(3mm,1.5mm);
+ MCat(0,.5)(?6, at 4,\,?6,$2:N)
+ sw_numbering:=Atom;
+ msize:=(1,.88);
+ MCat(1,.5)(?6, at 4,\,?6)
+endfigm
+%***********************************************************************
+beginfigm("EN:change atom relative adress")
+ fsize:=(70mm,14mm);
+ fmargin:=(3mm,1.5mm);
+ MCat(0,.5)(?6, at 4,\,?6,-2:N)
+ sw_numbering:=Atom+Inverse;
+ msize:=(1,.88);
+ MCat(1,.5)(?6, at 4,\,?6)
+endfigm
+%***********************************************************************
+beginfigm("EN:Charged atom")
+ sw_trimming:=1;
+ fsize:=(60mm,12mm);
+ MC(<-30,!2,N,??,p_,!2,S,n_^180,!6,7:N,7:??,9:S,7:p_,9:n_^180)
+endfigm
+%***********************************************************************
+beginfigm("EN:fused ring")
+ fsize:=(60mm,18mm);
+ fmargin:=(2mm,1.5mm);
+ sw_trimming:=1;
+ sw_numbering:=Bond;
+ MC(<30,?6,3=?6,3=dt,{7:11}=bd_r)
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:change ring length")
+ fsize:=(60mm,25mm);
+ fmargin:=(2mm,2mm);
+ sw_trimming:=1;
+ sw_numbering:=Bond;
+ MC(?6, at 4,\,?6`1.2,5=?6,11=?6,
+ {14:23}=bd_r,{5,11}=dt)
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:fused large 6 ring")
+ fsize:=(60mm,18mm);
+ fmargin:=(2mm,1.5mm);
+ margin_top_bottom:=1.5mm;
+ sw_numbering:=Bond;
+ sw_trimming:=1;
+ MC(<30,?6,3=?6[13],3=dt,{7:11}=bd_r)
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:fuse multi ring")
+ fsize:=(70mm,20mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Bond;
+ sw_trimming:=1;
+ MC(<30,?6,{-3,-4,-4,-2,-2,-4,-4}=?6,{4,8,13,20,25,28,33}=dt)
+endfigm
+%***********************************************************************
+beginfigm("EN:fused ring 2")
+ fsize:=(75mm,20mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Bond;
+ msize:=(1,.9);
+ MCat( 0,.5)(<30,?6,{3,(11,4)}=?6,{11,4}=dt,{12:15}=bd_r)
+ add(defaultscale:=0.4; label("(1)",p0);)
+ msize:=(1,.9);
+ MCat(.5,.5)(<30,?6,3=?6,(11,4)=?5,{11,4}=dt,{12:14}=bd_r)
+ add(defaultscale:=0.4; label("(2)",p0);)
+ msize:=(1,.9);
+ MCat( 1,.5)(<30,?6,3=?6,(11,4)=?4,{11,4}=dt,{12,13}=bd_r)
+ add(defaultscale:=0.4; label("(3)",p0);)
+endfigm
+%***********************************************************************
+beginfigm("EN:fused ring 3")
+ fsize:=(60mm,20mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Bond;
+ MCat(0,1)(?6,{3,10}=?6,(16,4)=?6[3],{16,4}=dt,{17:19}=bd_r)
+ add(defaultscale:=0.4; label("(1)",p0);)
+ MCat(1,0)(?6,{3,10}=?6,(16,4)=?5[2],{16,4}=dt,{17,18}=bd_r)
+ add(defaultscale:=0.4; label("(2)",p0);)
+endfigm
+%***********************************************************************
+beginfigm("EN:fused ring 4")
+ fsize:=(60mm,20mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Bond;
+ MC(<-30,?6,{3,10,15}=?6,(21,4)=?6[2],{21,4}=dt,{22,23}=bd_r)
+endfigm
+%***********************************************************************
+beginfigm("EN:Spiro ring ")
+ fsize:=(40mm,15mm);
+ sw_numbering:=Atom;
+ numbering_end:=7;
+ ratio_chain_ring:=1;
+ MC(<30,!6, at 4,?5)
+endfigm
+%***********************************************************************
+beginfigm("EN:group 1")
+ fsize:=(75mm,18mm);
+ MC(<30,!,/_,!2,/!,!2,/!,!4,/?!,!4,/??!,!2,/'(Ph`0.8)^-60,!)
+endfigm
+%***********************************************************************
+beginfigm("EN:group 2")
+ fsize:=(70mm,14mm);
+ MC(<30,!`1,//O,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1)
+ add(defaultscale:=0.75;
+ label("//",A2-(0,0.45l));
+ label("*/",A4-(0,0.45l));
+ label("/*",A6-(0,0.45l));
+ label("*/*",A8-(0,0.45l));
+ label("**",A10-(0,0.45l));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:group 3")
+ fsize:=(60mm,16mm);
+ sw_trimming:=1;
+ MC(<-30,#1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
+endfigm
+%***********************************************************************
+beginfigm("EN:group 3")
+ fsize:=(75mm,25mm);
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Atom;
+ numbering_end:=17;
+ MC(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10:/'(Ph`0.6)^-15,
+ {11,12,13'}:*/_,{15,16,17'}:/*_)
+endfigm
+%***********************************************************************
+beginfigm("EN:group 4")
+ fsize:=(60mm,18mm);
+ sw_trimming:=1;
+ fmargin:=(2mm,2mm);
+ sw_numbering:=Atom; numbering_end:=9;
+ MC(<30,!8`1,{2~wf,4~zf,6^-30,8^$120}:/_)
+endfigm
+%***********************************************************************
+beginfigm("EN:group 5")
+ fsize:=(60mm,16mm);
+ sw_trimming:=1;
+ sw_numbering:=Atom; numbering_end:=8;
+ MC(<-30,!7`1,3:/_`2^30,5:/!2>lr,7:/!2>rl)
+endfigm
+%***********************************************************************
+beginfigm("EN:chain strech direction mode 1")
+ fsize:=(50mm,25mm);
+ sw_trimming:=1;
+ ratio_chain_ring:=1;
+ MC(
+ ?4,{3^-90,3^-30,3^90}:/'(!3,"{hz}")>hz,
+ {1^-60,1,1^60}:/'(!3,"{vt}")>vt
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:chain strech direction mode 2")
+ fsize:=(60mm,20mm);
+ sw_trimming:=1;
+ ratio_chain_ring:=1;
+ MC(
+ <-30,!6,{3^-30,3,3^30}:/'(!,!,!,"{lr}")>lr,
+ {5^-30,5,5^30}:/'(!,!,!,"{rl}")>rl
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:chain strech direction mode 3")
+ fsize:=(40mm,20mm);
+ sw_trimming:=1;
+ MC(<30,!4,2:/!6>30,4:/!4>-45)
+endfigm
+%***********************************************************************
+beginfigm("EN:chain strech direction mode 4")
+ fsize:=(60mm,20mm);
+ sw_trimming:=1;
+ MC(<30,!6,6>'(90,-90,90,-90,90):/!5)
+endfigm
+%***********************************************************************
+beginfigm("EN:change atom and group")
+ fsize:=(60mm,12mm);
+ sw_trimming:=1;
+ MC(<-30,!2,NH,!2,N!,!2,N!2,!2,SO,!2,SOO,!)
+endfigm
+%***********************************************************************
+beginfigm("EN:methyl*2,isopropyl,tert-butyl")
+ fsize:=(60mm,12mm);
+ sw_trimming:=1;
+ MC(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!)
+endfigm
+%***********************************************************************
+beginfigm("EN:User definition")
+ fsize:=(60mm,13mm);
+ sw_trimming:=1;
+ iBuOH:='(!,/_,!,OH);
+ MC(<30,?6,{4,6}:/iBuOH)
+endfigm
+%***********************************************************************
+beginfigm("EN:Inline definition")
+ fsize:=(60mm,13mm);
+ fmargin:=(2mm,1mm);
+ sw_trimming:=1;
+ MC(<30,!8,{2,6}:/'(!,/_,!,OH))
+endfigm
+%***********************************************************************
+beginfigm("EN:Move position")
+ fsize:=(70mm,16mm);
+ fmargin:=(2mm,1mm);
+ sw_trimming:=1;
+ MC(<30,?6, at 3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15)
+ add(drawdot A1 withpen pencircle scaled 2bp;
+ pickup pencircle scaled 0.1bp;
+ for i=0 upto 6:
+ draw (A1+(l*i,l-3bp))--(l*i,l+3bp);
+ endfor
+ draw A1--(A1+(0,1l))--A1+(6l,1l);
+ draw (A1+(0,1l))--(A1+(-3bp,1l));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:Serial number")
+ fsize:=(75mm,14mm);
+ max_blength:=8mm;
+ sw_numbering:=Atom; numbering_end:=15;
+ MC(<30,!14,{2,6:10,14}:/_~bd_r`0.5)
+endfigm
+%***********************************************************************
+beginfigm("EN:Change color")
+ fsize:=(50mm,20mm);
+ max_blength:=8mm;
+ MC(
+ <30,Ph,{2,5}:N,3:/NH2,4:/COOH,
+ 2:red,5:blue,3=green
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:Change font")
+ fsize:=(50mm,20mm);
+ max_blength:=8mm;
+ atomfont:="cmr8";
+ MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH)
+endfigm
+%***********************************************************************
+beginfigm("EN:mangle")
+ fsize:=(50mm,15mm);
+ blength:=6mm;
+ mangle:=0;
+ MCat(0.2,0.5)(Ph)
+ add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);)
+ mangle:=30;
+ MCat(0.8,0.5)(Ph)
+ add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);)
+endfigm
+%***********************************************************************
+beginfigm("EN:blength=0")
+ sw_frame:=Bothside;
+ fsize:=(40mm,15mm);
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:0<blength=<1")
+ sw_frame:=Bothside;
+ fsize:=(40mm,15mm);
+ blength:=0.1;
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:blength>1")
+ sw_frame:=Bothside;
+ fsize:=(40mm,15mm);
+ blength:=8mm;
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:msize=(1)")
+ sw_frame:=Bothside+Mol;
+ fsize:=(40mm,15mm);
+ msize:=(1,1);
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%------------------------------------------------------
+beginfigm("EN:msize=(0.25,1)")
+ sw_frame:=Bothside+Mol;
+ fsize:=(40mm,15mm);
+ msize:=(0.25,1);
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%------------------------------------------------------
+beginfigm("EN:msize=(11mm,11mm)")
+ sw_frame:=Bothside+Mol;
+ fsize:=(40mm,15mm);
+ msize:=(11mm,11mm);
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:mposition")
+ sw_frame:=Bothside+Mol;
+ fsize:=(40mm,15mm);
+ msize:=(1,0.8);
+ mposition:=(0.5,0.5);
+ MC(<30,Ph)
+endfigm
+%-----------------------------------------------------
+beginfigm("EN:mposition")
+ sw_frame:=Bothside+Mol;
+ fsize:=(40mm,15mm);
+ msize:=(1,0.8);
+ mposition:=(1,0);
+ MC(<30,Ph)
+endfigm
+%-----------------------------------------------------
+beginfigm("EN:mposition")
+ sw_frame:=sw_frame+Mol;
+ fsize:=(40mm,15mm);
+ msize:=(1,0.8);
+ mposition:=(10mm,4mm);
+ MC(<30,Ph)
+ ext(drawdot p1 withpen pencircle scaled 3pt;
+ pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:Figure size")
+ fsize:=(40mm,12mm);
+ sw_frame:=Outside;
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:fmargin")
+ fsize:=(40mm,12mm);
+ sw_frame:=Bothside+Mol;
+ fmargin:=(10mm,1mm);
+ MC(<30,Ph)
+ ext(pickup pencircle scaled 0.2pt;
+ for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
+ for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
+ for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
+ for i=0 upto h/cm: draw (0,i*cm)--(-.8mm,i*cm); endfor
+ drawdot p0 withpen pencircle scaled 3pt;
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:offset_thickness")
+ fsize:=(60mm,12mm);
+ offset_thickness:=0.0pt; MCat(0.1,0.5)(<30,Ph)
+ offset_thickness:=0.2pt; MCat(0.55,0.5)(<30,Ph)
+ offset_thickness:=0.5pt; MCat(1,0.5)(<30,Ph)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.0pt",(0,1bp));
+ label.urt("0.2pt",(0.36w,1bp));
+ label.urt("0.5pt",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:offset_bond_gap")
+ fsize:=(60mm,12mm);
+ offset_bond_gap:=0.0pt;
+ MCat(0.1, .5)(<30,Ph)
+ offset_bond_gap:=0.3pt; %<<== default
+ MCat(.55, .5)(<30,Ph)
+ offset_bond_gap:=1.0pt;
+ MCat(1, .5)(<30,Ph)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.0pt",(0,1bp));
+ label.urt("0.3pt",(0.36w,1bp));
+ label.urt("1.0pt",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:offset_atom")
+ fsize:=(60mm,12mm);
+ offset_atom:=0.0pt;
+ MCat(0.1, .5)(<30,?6,3:O)
+ offset_atom:=0.8pt; %<<== default
+ MCat(.55, .5)(<30,?6,3:O)
+ offset_atom:=2.0pt;
+ MCat(1, .5)(<30,?6,3:O)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.0pt",(0,1bp));
+ label.urt("0.8pt",(0.36w,1bp));
+ label.urt("2.0pt",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:offset_wedge")
+ fsize:=(60mm,12mm);
+ offset_wedge:=0.0pt;
+ MCat(0.1,0.5)(<30,?6,5:*/_)
+ offset_wedge:=0.4pt; %<<== default
+ MCat(0.55,0.5)(<30,?6,5:*/_)
+ offset_wedge:=1.0pt;
+ MCat(1, 0.5)(<30,?6,5:*/_)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.0pt",(0,1bp));
+ label.urt("0.4pt",(0.36w,1bp));
+ label.urt("1.0pt",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:max_blength")
+ fsize:=(60mm,20mm);
+ sw_frame:=sw_frame+Mol;
+ max_blength:=5mm;
+ MCat(0, .5)(<30,Ph)
+ max_blength:=8mm;
+ MCat(.4,.5)(<30,Ph)
+ max_blength:=10mm;
+ MCat(1, .5)(<30,Ph) %<<== default
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label("5mm", (0.1w,0.5h));
+ label("8mm", (0.42w,0.5h));
+ label("10mm",(0.82w,0.5h));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_thickness_bond")
+ fsize:=(60mm,12mm);
+ ratio_thickness_bond:=0.005;
+ MCat(0.1,0.5)(<30,Ph)
+ ratio_thickness_bond:=0.015; %<<== default
+ MCat(.55,0.5)(<30,Ph)
+ ratio_thickness_bond:=0.03;
+ MCat(1, 0.5)(<30,Ph)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.005",(0,1bp));
+ label.urt("0.015",(0.36w,1bp));
+ label.urt("0.030",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_char_bond")
+ fsize:=(60mm,12mm);
+ ratio_char_bond:=1.0;
+ MCat(0, .5)(<30,?6,6:O,3:NH)
+ ratio_char_bond:=1.5; %<<== default
+ MCat(.5, .5)(<30,?6,6:O,3:NH)
+ ratio_char_bond:=2.0;
+ MCat( 1, .5)(<30,?6,6:O,3:NH)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("1.0",(0,1bp));
+ label.urt("1.5",(0.36w,1bp));
+ label.urt("2.0",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_bondgap_bond")
+ fsize:=(60mm,12mm);
+ ratio_bondgap_bond:=0.10;
+ MCat(0.1, .5)(<30,Ph)
+ ratio_bondgap_bond:=0.15; %<<== default
+ MCat(.55, .5)(<30,Ph)
+ ratio_bondgap_bond:=0.20;
+ MCat(1 , .5)(<30,Ph)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.10",(0,1bp));
+ label.urt("0.15",(0.36w,1bp));
+ label.urt("0.20",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_atom_bond")
+ fsize:=(60mm,12mm);
+ ratio_atom_bond:=0.25;
+ MCat(0.1, .5)(<30,?6,3:O)
+ ratio_atom_bond:=0.33; %<<== default
+ MCat(.55, .5)(<30,?6,3:O)
+ ratio_atom_bond:=0.45;
+ MCat(1, .5)(<30,?6,3:O)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.25",(0,1bp));
+ label.urt("0.33",(0.36w,1bp));
+ label.urt("0.45",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_wedge_bond")
+ fsize:=(70mm,12mm);
+ ratio_wedge_bond:=0.1;
+ MCat(0.05, .5)(?6,4:*/_)
+ ratio_wedge_bond:=0.12; %<<== default
+ MCat(.55, .5)(?6,4:*/_)
+ ratio_wedge_bond:=0.2;;
+ MCat(1 , .5)(?6,4:*/_)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.10",(0,1bp));
+ label.urt("0.12",(0.36w,1bp));
+ label.urt("0.20",(0.7w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_atomgap_atom")
+ fsize:=(70mm,12mm);
+ sw_frame:=sw_frame+Atom;
+ ratio_atomgap_atom:=0.00;
+ MCat(0, .5)(<30,!2`0.5,2:O)
+ ratio_atomgap_atom:=0.050; %<<== default
+ MCat(.5,.5)(<30,!2`0.5,2:O)
+ ratio_atomgap_atom:=0.12;
+ MCat(1, .5)(<30,!2`0.5,2:O)
+ ext(defaultscale:=0.75; labeloffset:=1bp;
+ label.urt("0.00",(0.05w,1bp));
+ label.urt("0.05",(0.45w,1bp));
+ label.urt("0.12",(0.85w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_chain_ring")
+ fsize:=(70mm,12mm);
+ ratio_chain_ring:= 0.4;
+ MCat(0.05, .5)(<30,?6,4:/!)
+ ratio_chain_ring:= 0.66; %<<== default
+ MCat(.45, .5)(<30,?6,4:/!)
+ ratio_chain_ring:= 1;
+ MCat(1, .5)(<30,?6,4:/!)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.40",(0,1bp));
+ label.urt("0.66",(0.3w,1bp));
+ label.urt("1.0" ,(0.62w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:ratio_hashgap_bond")
+ fsize:=(70mm,15mm);
+ ratio_hashgap_bond:=0.06;
+ MCat(0.08, .5)(<30,!2,2:/*_`1.5)
+ ratio_hashgap_bond:=0.12; %<<== default
+ MCat( .55, .5)(<30,!2,2:/*_`1.5)
+ ratio_hashgap_bond:=0.20;
+ MCat(1, .5)(<30,!2,2:/*_`1.5)
+ ext(defaultscale:=0.6; labeloffset:=1bp;
+ label.urt("0.06",(0,1bp));
+ label.urt("0.12",(0.4w,1bp));
+ label.urt("0.20",(0.77w,1bp));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch numbering atom")
+ fsize:=(60mm,20mm);
+ ratio_chain_ring:=1;
+ numbering_start:=3; numbering_end:=8;
+ sw_numbering:=Atom; MCat(.5,.9)(<-30,!9)
+ sw_numbering:=Atom+Brock; MCat(.5,.5)(<-30,!9)
+ sw_numbering:=Atom+Inverse; MCat(.5,.1)(<-30,!9)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch numbering bond")
+ fsize:=(60mm,20mm);
+ ratio_chain_ring:=1;
+ numbering_start:=3; numbering_end:=8;
+ sw_numbering:=Bond; MCat(.5,.9)(<-30,!9)
+ sw_numbering:=Bond+Brock; MCat(.5,.5)(<-30,!9)
+ sw_numbering:=Bond+Inverse; MCat(.5,.1)(<-30,!9)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch trimming")
+ fsize:=(60mm,20mm);
+ sw_frame:=Bothside+Mol;
+ msize:=(1,.7); MCat(.2,.3)(Ph)
+ MCat(.8,.7)(Ph)
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:Switwch trimming")
+ fsize:=(60mm,20mm);
+ sw_frame:=Bothside+Mol;
+ sw_trimming:=1;
+ msize:=(1,.7);
+ MCat(.2,.3)(Ph)
+ MCat(.8,.7)(Ph)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch Expand")
+ fsize:=(60mm,20mm);
+ MCat(0, .5)(<30,Ph,4:/COOH,3:/NH2)
+ sw_expand:=1;
+ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch abbreviate group")
+ fsize:=(60mm,12mm);
+ MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
+ sw_abbreviate:=Group;
+ MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch abbreviate bondtype")
+ fsize:=(60mm,12mm);
+ MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
+ sw_abbreviate:=Bond;
+ MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch font frame 1")
+ fsize:=(30mm,10mm);
+ fmargin:=(5mm,1.5mm);
+ sw_frame:=Outside;
+ MC(<30,Ph)
+endfigm
+beginfigm("EN:Switwch font frame 2")
+ fsize:=(30mm,10mm);
+ fmargin:=(5mm,1.5mm);
+ sw_frame:=Inside;
+ MC(<30,Ph)
+endfigm
+beginfigm("EN:Switwch font frame 3")
+ fsize:=(30mm,10mm);
+ fmargin:=(5mm,1.5mm);
+ sw_frame:=Bothside;
+ MC(<30,Ph)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch molecular frame")
+ sw_frame:=Outside;
+ fsize:=(40mm,11mm);
+ msize:=(1,1);
+ sw_frame:=sw_frame+Mol;
+ MC(<30,Ph)
+endfigm
+%***********************************************************************
+beginfigm("EN:Switwch atom frame")
+ fsize:=(60mm,10mm);
+ sw_frame:=sw_frame+Atom;
+ MC(<30,COOH,!,COOH)
+endfigm
+%***********************************************************************
+beginfigm("EN:Local setting 1")
+ fsize:=(15mm,12mm);
+ MC(Ph)
+endfigm
+beginfigm("EN:Local setting 2")
+ fsize:=(15mm,12mm);
+ ratio_thickness_bond:=0.05;
+ MC(Ph)
+endfigm
+beginfigm("EN:Local setting 3")
+ fsize:=(15mm,12mm);
+ MC(Ph)
+endfigm
+%***********************************************************************
+save_ratio:=ratio_thickness_bond;
+beginfigm("EN:Global setting 1")
+ fsize:=(15mm,12mm);
+ MC(Ph)
+endfigm
+ratio_thickness_bond:=0.05;
+beginfigm("EN:Global setting 2")
+ fsize:=(15mm,12mm);
+ MC(Ph)
+endfigm
+beginfigm("EN:Global setting 3")
+ fsize:=(15mm,12mm);
+ MC(Ph)
+endfigm
+ratio_thickness_bond:=save_ratio;
+%***********************************************************************
+beginfigm("EN:MC() ")
+ fmargin:=(0.5mm,0.5mm);
+ fsize:=(40mm,15mm);
+ sw_frame:=Outside+Mol;
+ MC(<30,Ph,4:/Cl,3:/F)
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:MCat()")
+ defaultsize:=5bp;
+ fsize:=(60mm,40mm);
+ fmargin:=(3mm,3mm);
+ blength:=0.07;
+ sw_frame:=Outside;
+ mangle:=0;
+ for i=1 step -0.5 until 0:
+ for j=0 step 0.33 until 1:
+ MCat(j,i)(Ph,4:N)
+ add(
+ drawarrow((A1+A1up**aw)..A1);
+ label(decimal(mangle),p0+(0.5w,0.5h));
+ )
+ mangle:=mangle+30;
+ endfor
+ endfor
+endfigm
+%***********************************************************************
+beginfigm("EN:Pyridine",":<30,Ph,2:N")
+ sw_trimming:=0;
+ fsize:=(12mm,12mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:Pyridine",":<30,Ph,2):N")
+ sw_trimming:=0;
+ fsize:=(12mm,12mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:add() 1")
+ fsize:=(70mm,40mm);
+ sw_frame:=sw_frame+Atom+Mol;
+ max_blength:=10mm;
+ msize:=(.91,.9);
+ MCat(.5,.85)(<30,?6,{2,5}:O)
+ add(
+ defaultscale:=.8;
+ labeloffset:=.3aw;
+ dotlabel.lft("p0",p0);
+ dotlabel.rt( "p0+(w,h)",p0+(w,h));
+ dotlabel.ulft("A1",A1);
+ drawarrow A1..A1+__*l<<A1ang;
+ dotlabel.lrt( "B3s",B3s);
+ dotlabel.rt("B3m",B3m);
+ drawarrow B3m..B3m+__*l<<(B3ang+90);
+ dotlabel.ulft("A6",A6);
+ drawarrow A1{A1down}..A6;
+ dotlabel.urt( "B3e",B3e);
+ label.rt( "An="&decimal(An)&
+ " Bn="&decimal(Bn)&
+ " aw="&decimal(aw)&
+ " em="&decimal(em),
+ p0+(-9em,-1.5em));
+ label.rt( "w="&decimal(w)&
+ " h="&decimal(h)&
+ " l="&decimal(l),
+ p0+(-9em,-3em));
+ )
+endfigm
+%***********************************************************************
+beginfigm("EN:add() 2")
+ fsize:=(70mm,20mm);
+ msize:=(1,0.85); MCat(0,0)(<30,Ph,3=dl,4:/NH2)
+ add(labeloffset:=.7aw;
+ label.top(lonepair 90,A7);
+ drawarrow (A7+up**1.2aw){A7left}..{B7right}B7/*0.3;
+ drawarrow B3m..A3+B2up**1.5aw..{A3down}A3;
+ )
+ MCat(1,0)(<30,?6,{1,5}=dl,4://NH2)
+ add(labeloffset:=.7aw;
+ label.top(plus,A7);
+ label.urt(minus,A3);
+ label(lonepair A3ang,A3+A3up**.7aw);
+ )
+ ext(drawdblarrow (0.4w,0.4h)..(0.55w,0.4h);)
+endfigm
+%***********************************************************************
+beginfigm("EN:ext()")
+ fsize:=(70mm,30mm);
+ blength:=0.065;
+ sw_label_emu:=1;
+ %
+ MCat(0.1,0.5)(<-210,60`1,60`1,60`1,{1,3}=dl,1:/R1,4:/R2^-60)
+ add(
+ defaultscale:=0.6;
+ label.bot("Diene",p0+(0.5w,0));
+ )
+ MCat(0.4,0.5)(<-30,-60`1,1=dl,1:/R3,2:/R4^60)
+ add(
+ defaultscale:=0.6;
+ label.bot("Dienophile",p0+(0.5w,0));
+ )
+ MCat(0.9,0.5)(<30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1)
+ ext(
+ drawarrow (0.52w,0.5h)..(0.6w,0.5h);
+ defaultscale:=0.7;
+ label("+",(0.25w,0.5h));
+ ratio_thickness_char:=0.125;
+ label.bot("Diels-Alder Reaction",(0.5w,h));
+ )
+endfigm
+%***********************************************************************
+% Global ext() setting 1
+save_defaultsize:=defaultsize;
+defaultsize:=5bp;
+beginfigm("EN:?3")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(<30,?3)
+endfigm
+beginfigm("EN:?4")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(?4)
+ %-------------------------------
+ ext(label.top(inf_EN,(0.5w,0));)
+ %-------------------------------
+endfigm
+beginfigm("EN:?5")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(?5)
+endfigm
+beginfigm("EN:?5")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(?6)
+endfigm
+%-----------------------------------------------------------------------
+beginfigm("EN:?3")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(<30,?3)
+endfigm
+%-------------------------------
+ext(label.top(inf_EN,(0.5w,0));)
+%-------------------------------
+beginfigm("EN:?4")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(?4)
+endfigm
+beginfigm("EN:?5")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(?5)
+endfigm
+%---------
+ext_clear;
+%---------
+beginfigm("EN:?6")
+ fsize:=(12mm,15mm);
+ MCat(0.5,1)(?6)
+endfigm
+defaultsize:=save_defaultsize;
+%***************************************************************************
+beginfigm("t:EN","v:Luciferin")
+ fsize:=(50mm,15mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***************************************************************************
+beginfigm("EN:Colchicine","MW:385.41",
+ %---------------------------------------
+ ": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ",
+ ": {-1,-4,-6}=dl,-2://O,-3:/O!, ",
+ ": @9,\,NH,!,//O,! ")
+ %---------------------------------------
+ fsize:=(50mm,20mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***************************************************************************
+beginfigm("EN:Paclitaxel","MW:853.91",
+ %------------------------------------------------------
+ ": ?6,5=dl, at 3,#1,36,45,45,45,45,##, ",
+ ": &($5),-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||, ",
+ ": 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60, ",
+ ": 9:*/_^60,10://O, ",
+ ": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
+ ": @7,\*,O,-45,//O,60,Ph, at 11,*\,O,-60,//O,60, ",
+ ": @12,\*^-15,O,60,//O,-60 ")
+ %------------------------------------------------------
+ fsize:=(50mm,25mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***************************************************************************
+beginfigm("EN:Maltose","MW:342.3",
+ %------------------------------------------------------
+ ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
+ ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ",
+ ": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ",
+ ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
+ ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ")
+ %------------------------------------------------------
+ fsize:=(50mm,20mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%***********************************************************************
+beginfigm("EN:Cellobiose","MW:342.3",
+ %------------------------------------------------------
+ ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
+ ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ",
+ ": @4,$0~arc_ltr,O,$0~arc_lbr, ",
+ ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
+ ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ")
+ %------------------------------------------------------
+ fsize:=(50mm,20mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+endfigm
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+bye
Property changes on: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
___________________________________________________________________
Added: svn:eol-style
## -0,0 +1 ##
+native
\ No newline at end of property
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2022.01.02
+% Molecular Coding Format manual by Akira Yamaji 2022.01.16
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -48,8 +48,6 @@
\end{picture}%
}%
%----------------------------------------------------------------------------
-\def\INFO#1{\@for\@temp:=#1\do{\tag at var\@temp}\put at char}%
-%----------------------------------------------------------------------------
\begin{document}
\title{\Huge\sf Molecular Coding Format manual}
\author{Akira Yamaji}
@@ -81,7 +79,7 @@
represent chemical structure diagrams.
This Coding is named from programing technique
such as operator, array, scope, macro, adressing, etc.
-mcf2graph convert from MCF to pk font, PNG, SVG, EPS, MOL file.
+mcf2graph convert from MCF to PNG, SVG, EPS, MOL file.
It is also able to calculate molecular weight,
exact mass, molecular formula.
%-----------------------------------------------------------------------------
@@ -675,16 +673,16 @@
\index{blue}%
\index{green}%
\begin{verbatim}
-(use with metapost only)
-beginfont()
- MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH,
- %---------------------
- 2:red, % red A2
- 5:blue, % blue A5
- 3=green % green B3
- %---------------------
+beginfigm()
+ MC(
+ <30,Ph,{2,5}:N,3:/NH2,4:/COOH,
+ %---------------------
+ 2:red, % red A2
+ 5:blue, % blue A5
+ 3=green % green B3
+ %---------------------
)
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -691,13 +689,12 @@
\subsubsection{Change font}
\index{atomfont}%
\begin{verbatim}
-(use with metapost only)
-beginfont()
+beginfigm()
%----------------
atomfont:="cmr8";
%----------------
MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH)
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -719,13 +716,13 @@
\subsubsection{Bond length}
\index{blength}%
\begin{verbatim}
-(fit to font size)
+(fit to figure size)
blength=0 ** default
\end{verbatim}
\MCFgraph
%-----------------------------------------
\begin{verbatim}
-(ratio bond/font width)
+(ratio bond/figure width)
blength=0.1 ** (0<blength<=1)
blength=60mm(width)*0.1=6mm
\end{verbatim}
@@ -775,10 +772,10 @@
%------------------------------------------------------------------------------
\subsection{Size parameter}
%-----------------------------------------------------------------------------
-\subsubsection{Font size}
+\subsubsection{Figure size}
\index{fsize}%
\begin{verbatim}
-fsize=(font width,font height)
+fsize=(figure width,figure height)
** default: (30mm,20mm)
fsize=(40mm,15mm)
@@ -785,7 +782,7 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Font margin}
+\subsubsection{Figure margin}
\index{fmargin}%
\begin{verbatim}
fmargin=(margin left rigth,top bottom)
@@ -867,7 +864,7 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Font atom gap/atom length}
+\subsubsection{Figure atom gap/atom length}
\index{ratio\_atomgap\_atom}%
\begin{verbatim}
default: ratio_atomgap_atom= 0.050
@@ -973,7 +970,7 @@
%-----------------------------------------------------------------------------
\subsection{Frame}
%-----------------------------------------------------------------------------
-\subsubsection{Font frame}
+\subsubsection{Figure frame}
\index{sw\_frame}%
\index{Bothside}%
\index{Inside}%
@@ -980,7 +977,7 @@
\index{Outside}%
\begin{verbatim}
** default:sw_frame=0
-(Draw font frame)
+(Draw figure frame)
fmargin:=(5mm,2mm);
sw_frame=Outside
\end{verbatim}
@@ -1016,38 +1013,38 @@
%-----------------------------------------------------------------------------
\subsection{Parameter setting}
\subsubsection{Local parameter setting}
-\index{beginfont()}%
-\index{endfont}%
+\index{beginfigm()}%
+\index{endfigm}%
\begin{verbatim}
-beginfont()
+beginfigm()
MC(Ph)
-endfont
-beginfont()
+endfigm
+beginfigm()
%--------------------------
ratio_thickness_bond:=0.05;
%--------------------------
MC(Ph)
-endfont
-beginfont()
+endfigm
+beginfigm()
MC(Ph)
-endfont
+endfigm
\end{verbatim}
\MCFgraph\MCFgraph\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Global parameter setting}
\begin{verbatim}
-beginfont()
+beginfigm()
MC(Ph)
-endfont
+endfigm
%--------------------------
ratio_thickness_bond:=0.05;
%--------------------------
-beginfont()
+beginfigm()
MC(Ph)
-endfont
-beginfont()
+endfigm
+beginfigm()
MC(Ph)
-endfont
+endfigm
\end{verbatim}
\MCFgraph\MCFgraph\MCFgraph
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -1061,14 +1058,14 @@
msize=(a,b) **default (1,1)
mposition=(c,d) **default (0.5,0.5)
-a: ratio molecular width/font width
-b: ratio molecular hight/font hight
+a: ratio molecular width/figure width
+b: ratio molecular hight/figure hight
c: x axis position
d: y axis position
-beginfont()
+beginfigm()
MC(<30,Ph,3:/F,4:/Cl)
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -1107,18 +1104,18 @@
\begin{verbatim}
(immediately compile)
-beginfont("EN:Pyridine")
+beginfigm("EN:Pyridine")
MC(<30,Ph,2:N)
-endfont
+endfigm
(check mcf and compile)
** check(mc) : error count
-beginfont("EN:Pyridine",
+beginfigm("EN:Pyridine",
":<30,Ph,}2:N") % ** extra '}'
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
\MCFgraph\hspace{22mm}\MCFgraph
@@ -1206,7 +1203,7 @@
<< : rotated
a /* b : point b of a
-beginfont("EN:add() 1")
+beginfigm("EN:add() 1")
fsize:=(70mm,40mm);
sw_frame:=Bothside;
max_blength:=10mm;
@@ -1235,11 +1232,11 @@
" l="&decimal(l),
p0+(-9em,-3em));
)
-endfont
+endfigm
\end{verbatim}
\MCFgraph
\begin{verbatim}
-beginfont("EN:add() 2")
+beginfigm("EN:add() 2")
fsize:=(60mm,20mm);
msize:=(1,0.85);
%---------------------------------------
@@ -1266,7 +1263,7 @@
%---------------------------------------
ext(drawdblarrow (.4w,.4h)..(.55w,.4h);)
%---------------------------------------
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -1281,12 +1278,12 @@
\index{ratio\_thickness\_char}%
\index{defaultscale}%
\begin{verbatim}
-(Extra label to font)
+(Extra label to figure)
-w: font width
-h: font height
-w0: font width-2xpart(fmargin)
-h0: font height-2ypart(fmargin)
+w: figure width
+h: figure height
+w0: figure width-2xpart(fmargin)
+h0: figure height-2ypart(fmargin)
aw: atom font size
em: label font size
p0: fmargin
@@ -1299,7 +1296,7 @@
ratio_thickness_char:
pen thickness / char width
%----------------------------------------
-beginfont()
+beginfigm()
fsize:=(70mm,30mm;);
blength:=0.065;
%---------------------------------------
@@ -1329,31 +1326,31 @@
(.5w,h));
)
%---------------------------------------
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Local ext() setting}
\begin{verbatim}
-beginfont("EN:?3")
+beginfigm("EN:?3")
fsize:=(12mm,15mm);
MCat(0.5,1)(<30,?3)
-endfont
-beginfont("EN:?4")
+endfigm
+beginfigm("EN:?4")
fsize:=(12mm,15mm);
MCat(0.5,1)(?4)
%-------------------------------
ext(label.top(inf_EN,(0.5w,0));)
%-------------------------------
-endfont
-beginfont("EN:?5")
+endfigm
+beginfigm("EN:?5")
fsize:=(12mm,15mm);
MCat(0.5,1)(?5)
-endfont
-beginfont("EN:?5")
+endfigm
+beginfigm("EN:?5")
fsize:=(12mm,15mm);
MCat(0.5,1)(?6)
-endfont
+endfigm
\end{verbatim}
\MCFgraph\MCFgraph\MCFgraph\MCFgraph
\subsubsection{Global ext() setting}
@@ -1361,28 +1358,28 @@
\begin{verbatim}
ext_clear: reset global ext()
-beginfont("EN:?3")
+beginfigm("EN:?3")
fsize:=(12mm,15mm);
MCat(0.5,1)(<30,?3)
-endfont
+endfigm
%-------------------------------
ext(label.top(inf_EN,(0.5w,0));)
%-------------------------------
-beginfont("EN:?4")
+beginfigm("EN:?4")
fsize:=(12mm,15mm);
MCat(0.5,1)(?4)
-endfont
-beginfont("EN:?5")
+endfigm
+beginfigm("EN:?5")
fsize:=(12mm,15mm);
MCat(0.5,1)(?5)
-endfont
+endfigm
%---------
ext_clear;
%---------
-beginfont("EN:?6")
+beginfigm("EN:?6")
fsize:=(12mm,15mm);
MCat(0.5,1)(?6)
-endfont
+endfigm
\end{verbatim}
\MCFgraph\MCFgraph\MCFgraph\MCFgraph
%-----------------------------------------------------------------------------
@@ -1394,17 +1391,17 @@
\index{check()}%
\begin{verbatim}
(use data base file 'mcf_data_base')
-beginfont("f:mcf_data_base",
+beginfigm("f:mcf_data_base",
"t:EN","v:Luciferin")
fsize:=(50mm,15mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsection{Colchicine}
\begin{verbatim}
-beginfont("EN:Colchicine","MW:385.41",
+beginfigm("EN:Colchicine","MW:385.41",
%-------------------------------------
": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ",
": {-1,-4,-6}=dl,-2://O,-3:/O!, ",
@@ -1412,13 +1409,13 @@
%-------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsection{Paclitaxel}
\begin{verbatim}
-beginfont("EN:Paclitaxel","MW:853.91",
+beginfigm("EN:Paclitaxel","MW:853.91",
%------------------------------------
": ?6,5=dl, at 3,#1,36,45,45,45,45,##, ",
": &5", ",
@@ -1434,7 +1431,7 @@
%------------------------------------
fsize:=(50mm,25mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -1446,7 +1443,7 @@
arc_lb : arc left > bottom
arc_br : arc bottom right
-beginfont("EN:Maltose","MW:342.3",
+beginfigm("EN:Maltose","MW:342.3",
%-----------------------------------------
": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
": 120,O,30,&1,##, ",
@@ -1460,7 +1457,7 @@
%-----------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -1472,7 +1469,7 @@
arc_lbr : arc left > bottom > right
arc_ltr : arc left > top > right
-beginfont("EN:Cellobiose","MW:342.3",
+beginfigm("EN:Cellobiose","MW:342.3",
%-----------------------------------------
": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
": 120,O,30,&1,##, ",
@@ -1486,25 +1483,25 @@
%-----------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
\MCFgraph
%------------------------------------------------------------------------
\onecolumn
\section{Example to use mcf2graph}
-\subsection{Metafont/Metapost souce file}
-\index{mcf2graph.mf}%
+\subsection{MetaPost souce file}
+\index{mcf2graph.mp}%
\index{sw\_output}%
\index{tag}%
\index{var}%
\begin{verbatim}
%-------------------------------------------------------------------------
-input mcf2graph.mf; > input main macro
+input mcf2graph; > input main macro
%-------------------------------------------------------------------------
sw_output:=Info; % aux(information) file output on > global setting
%%%% sw_output:=Report; > report output
%%%% sw_output:=MOL2k; > MOL file output
-fsize:=(60mm,40mm); % (font width,font height) >
+fsize:=(60mm,40mm); % (figure width,figure height) >
tag1:="J"; > jobname
tag2:="C"; > char No
tag3:="mw"; % calculated molecular weight >
@@ -1512,13 +1509,13 @@
outputformat:="png"; hppp:=vppp:=0.1; > PNG output
outputtemplate:="%j-%3c.png"; >
%-------------------------------------------------------------------------
-beginfont("EN:Ampicillin","MW:349.405") > information
+beginfigm("EN:Ampicillin","MW:349.405") > information
MC(<45,?4,-3=?5,2:N,7:S, > immediately compile
3^45:/*H,1://O^15,5:/*COOH^-18,6:??, >
@4,*\^15,NH,!,//O,!,/*NH2,!,Ph) >
-endfont >
+endfigm >
%------------------------------------------------------------------------
-beginfont("EN:Cholesterol","MW:386.65", >information
+beginfigm("EN:Cholesterol","MW:386.65", >information
%---------------------------------------- >
": <30,?6,{-4,-2}=?6,-4=?5,7=dl, ", > mc1
": 10:/*H^180,11:/*H^-60,17:/*H^-54, ", > mc2
@@ -1526,29 +1523,29 @@
": @-1,18,/*_,-60,!3,?! ") > mc4
%---------------------------------------- >
if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4
-endfont >
+endfigm >
%------------------------------------------------------------------------------
-beginfont("f:mcf_data_base.mcf","t:EN","v:Adenine") > from mcf_data_base.mcf
+beginfigm("f:mcf_data_base.mcf","t:EN","v:Adenine") > from mcf_data_base.mcf
if check(mc)=0: MC(scantokens(mc)) fi > select EN="Adenine"
-endfont >
+endfigm >
%------------------------------------------------------------------------------
-beginfont("t:EN","v:Guanine") > select EN="Guanine"
+beginfigm("t:EN","v:Guanine") > select EN="Guanine"
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
%------------------------------------------------------------------------------
-beginfont("t:EN","v:Cytosine") > select EN="Cytosine"
+beginfigm("t:EN","v:Cytosine") > select EN="Cytosine"
if check(mc)=0: MC(scantokens(mc)) fi >
-endfont >
+endfigm >
%------------------------------------------------------------------------------
-beginfont("t:n","v+:4") > v+:4 = select No.4
+beginfigm("t:n","v+:4") > v+:4 = select No.4
if check(mc)=0: MC(scantokens(mc)) fi > keep file open
-endfont >
+endfigm >
%------------------------------------------------------------------------------
forever:
-%%%%%%%%%% beginfont("f:mcf_data_base","v+:*") > select all
- beginfont("f:mcf_data_base","t:EXA","v+:1") > 'v+:1'= select EXA=1
+%%%%%%%%%% beginfigm("f:mcf_data_base","v+:*") > select all
+ beginfigm("f:mcf_data_base","t:EXA","v+:1") > 'v+:1'= select EXA=1
if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi > keep file open
- endfont >
+ endfigm >
exitif f_EOF=1; > exit if file end
endfor
%------------------------------------------------------------------------------
@@ -1640,9 +1637,9 @@
"Cat=biological","MW>=285","MW<=295");
%--------------------------------------------------------------
forever:
- beginfont("f:temp","v+:*") % use file temp.mcf / select all
+ beginfigm("f:temp","v+:*") % use file temp.mcf / select all
if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi
- endfont
+ endfigm
exitif f_EOF=1;
endfor
%---------------------------------------------------------------
@@ -1677,7 +1674,7 @@
\noindent%
\newpage
\subsection{Information aux file output}
-\paragraph{(Insert option parameter setting)}
+\paragraph{(Option parameter setting)}
\index{J}%
\index{C}%
\index{NO}%
@@ -1696,12 +1693,8 @@
\index{Table}%
\index{Temp}%
\begin{verbatim}
- sw_output:=Info; %% tag1:var1;tag2:var2
- sw_output:=Info+Table; %% tag1;tag2 var1;var2
- sw_output:=Info+Temp; %% tag1:var1;tag2:var2 / output 'temp-info.aux'
- sw_output:=Info+Mcode; %% output jobname&'.aux'
- sw_output:=Info+Mcode+Temp; %% output 'temp-info.aux','temp-mc.aux'
- sw_output:=Font+Info+Temp; %% output font,'temp-info.aux','temp-mc.aux'
+ sw_output:=Info; %% tag1:var1;tag2:var2
+ sw_output:=Info+Table; %% tag1;tag2 var1;var2
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
@@ -1710,10 +1703,10 @@
\end{verbatim}
\paragraph{(Sourse)}
\begin{verbatim}
-beginfont("EN:Ampicillin") .... endfont
-beginfont("EN:Cholesterol") .... endfont
-beginfont("EN:Limonin") .... endfont
-beginfont("EN:beta-Carotene") .... endfont
+beginfigm("EN:Ampicillin") .... endfigm
+beginfigm("EN:Cholesterol") .... endfigm
+beginfigm("EN:Limonin") .... endfigm
+beginfigm("EN:beta-Carotene") .... endfigm
\end{verbatim}
\paragraph{(Setting)}
\begin{verbatim}
@@ -1755,96 +1748,26 @@
mw : molecular weight calculated
mi : monoisotopic mass calculated
fm : molecular formula calculated
-w : font width
-h : font height
+w : figure width
+h : figure height
\end{verbatim}
%------------------------------------------------------------------------
\noindent%
\newpage
-\subsection{Metafont aux file output}
-\index{Mfont}%
-\paragraph{(Insert option parameter setting)}
-\begin{verbatim}
- sw_output:=Mfont;
-\end{verbatim}
-\paragraph{(Command line)}
-\begin{verbatim}
- >mpost -s ahlength=7 FILENAME (sw_output=Mfont)
-\end{verbatim}
-\paragraph{(Output)}
-\begin{verbatim}
-beginfont("Cat:biological","EN:Adenine","MW:135.13",
-": <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Guanine","MW:151.13",
-": <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Cytosine","MW:111.10",
-": <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Thymine","MW:126.11",
-": <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Adenine","MW:135.13",
-": <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Guanine","MW:151.13",
-": <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Cytosine","MW:111.10",
-": <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Thymine","MW:126.11",
-": <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Uracil","MW:112.09",
-": <30,?6,6=dl,{3,5}://O,{2,4}:NH")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Geraniol","MW:154.25",
-": <30,!8,OH,{2,6}=dr,{2,6}:/_")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:Limonene","MW:136.24",
-": <30,?6,2=dl,2:/_, at 5,*\,/_,!!")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-beginfont("Cat:biological","EN:l-Menthol","MW:156.27",
-": <30,?6,2:/*?!,5:*/_,3:*/OH")
-if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-\end{verbatim}
-%------------------------------------------------------------------------
-\noindent%
-\newpage
\subsection{MCF aux file output}
-\paragraph{(Insert option parameter setting)}
+\paragraph{(Option parameter setting)}
\index{Mcode}%
\index{Temp}%
\begin{verbatim}
-sw_output:=Mcode; %% output 'jobname-nnn-EN-mc.aux'
-sw_output:=Mcode+Temp; %% output 'temp-mc.aux'
-sw_output:=Info+Mcode; %% output 'jobname-data.aux'
-sw_output:=Info+Mcode+Temp; %% output 'temp-info.aux','temp-mc.aux'
-sw_output:=Font+Mcode+Temp; %% output font,'temp-mc.aux'
-sw_output:=Font+Info+Mcode+Temp; %% output font,'temp-info.aux','temp-mc.aux'
+sw_output:=Mcode; %% output 'temp-mc.aux'
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=8 FILENAME (sw_output=Info+Mcode)
+ >mpost -s ahlength=3 FILENAME (sw_output=Info+Mcode)
\end{verbatim}
-\paragraph{(Output temporary file)}
+\paragraph{(Output mcf file)}
\begin{verbatim}
-sw_output=Mcode ** file name = 'jobname-nnn-EN-mc.aux'
-sw_output=Mcode+Temp ** file name = 'temp-mc.aux'
+sw_output=Mcode %% file name = 'temp-mc.aux'
(result)
<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH
@@ -1852,7 +1775,7 @@
\end{verbatim}
\paragraph{(Output data-base file)}
\begin{verbatim}
-sw_output=Mcode+Info ** file name = 'jobname-data.aux'
+sw_output=Info+Mcode %% file name = 'jobname-data.aux'
(result)
Cat:biological;EN:Adenine;MW:135.13;EXA:1
@@ -1862,20 +1785,14 @@
\end{verbatim}
%------------------------------------------------------------------------
-\paragraph{(Lualatex example)}
+\paragraph{(LuaLaTeX example)}
%-----------------------------------------------------------------------
\begin{verbatim}
-beginfont("t:EN","v:Adenine")
- sw_output:=Mcode+Temp;
-endfont
-\end{verbatim}
%-----------------------------------------------------------------------
-\begin{verbatim}
-%-----------------------------------------------------------------------
\begin{mplibcode}
- beginfont("t:EN","v:Vancomycin")
- sw_output:=Mcode+Temp; %%%% output temp-mc.aux %%%%
- endfont;
+ beginfigm("t:EN","v:Vancomycin")
+ sw_output:=Mcode; %%%% output temp-mc.aux %%%%
+ endfigm;
\end{mplibcode}
%-----------------------------------------------------------------------
\verbatiminput{temp-mc.aux}
@@ -1895,16 +1812,15 @@
\newpage
\noindent%
\subsection{Report output}
-\paragraph{(Insert option parameter setting)}
+\paragraph{(Option parameter setting)}
\index{sw\_output}%
\index{Report}%
\begin{verbatim}
- sw_output:=Report; ** file name = 'jobname-report.aux'
- sw_output:=Report+Temp; ** file name = 'temp-report.aux'
+ sw_output:=Report; %% file name = 'jobname-report.aux'
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=3 FILENAME
+ >mpost -s ahlength=7 FILENAME
\end{verbatim}
\paragraph{(Output)}
\begin{verbatim}
@@ -1959,7 +1875,7 @@
%------------------------------------------------------------------------
\noindent%
\subsection{MOL file output}
-\paragraph{(Insert option parameter setting)}
+\paragraph{(Option parameter setting)}
\index{sw\_output}%
\index{MOL2k}%
\index{MOL3k}%
@@ -2013,7 +1929,7 @@
%----------------------------------------------------------------------------
\newpage
\subsection{LuaTeX file example}
-\index{Font}%
+\index{Fig}%
%############################################################################
\begin{verbatim}
\documentclass{article}
@@ -2024,8 +1940,8 @@
\mplibverbatim{enable}%
\mplibnumbersystem{double}%
\everymplib{%
- if unknown Ph1: input mcf2graph.mf; fi
- sw_output:=Font; max_blength:=4.5mm;
+ if unknown Ph1: input mcf2graph; fi
+ sw_output:=Fig; max_blength:=4.5mm;
defaultfont:="uhvr8r"; defaultsize:=8bp; defaultscale:=1;
}%
\begin{document}
@@ -2033,7 +1949,7 @@
%--------------------------------------------------------------------
\begin{mplibcode}
fsize:=(50mm,50mm);
- beginfont("NO:1","EN:Limonin","MW:470.51",
+ beginfigm("NO:1","EN:Limonin","MW:470.51",
%----------------------------------------
": <30,?6,{-3,-4}=?6, ",
": -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ",
@@ -2043,12 +1959,12 @@
": @14,\*,|,?5,{1,4}=dl,3:O ")
%----------------------------------------
if check(mc)=0: MC(scantokens(mc)) fi
- endfont
+ endfigm
\end{mplibcode}\\
%--------------------------------------------------------------------
\begin{mplibcode}
fsize:=(80mm,50mm);
- beginfont("NO:2","EN:beta-carotene","MW:536.87",
+ beginfigm("NO:2","EN:beta-carotene","MW:536.87",
%------------------------------------------
": <30,?6,3=dl,{3,5^35,5^-35}:/_, ",
": @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr, ",
@@ -2056,12 +1972,12 @@
": |,?6,6=dl,{6,2^35,2^-35}:/_ ")
%------------------------------------------
if check(mc)=0: MC(scantokens(mc)) fi
- endfont
+ endfigm
\end{mplibcode}\\
%--------------------------------------------------------------------
\begin{mplibcode}
fsize:=(50mm,50mm);
- beginfont("NO:3","EN:Gibberellin A3","MW:346.37",
+ beginfigm("NO:3","EN:Gibberellin A3","MW:346.37",
%------------------------------------
": <18,?5,3=?7,5=?6[12], ",
": @8,160`1.3,&3,13=dl,6=wf,8=wb, ",
@@ -2070,7 +1986,7 @@
": 14:*/_,{1^60,4^60}:*/H ")
%------------------------------------
if check(mc)=0: MC(scantokens(mc)) fi
-endfont;
+endfigm;
%--------------------------------------------------------------------
\end{mplibcode}\\
\end{document}
@@ -2077,42 +1993,6 @@
\end{verbatim}%
%############################################################################
%------------------------------------------------------------------------
-\newpage
-\subsection{LaTeX file example}
-%############################################################################
-\index{mcf\_setup.sty}%
-\begin{verbatim}
-%--------------------------------------------------------------------
-\documentclass[a4paper]{article}
-\usepackage{graphicx}
-\makeatletter%
-%---------------------
-\usepackage{mcf_setup}
-%---------------------
-\pagestyle{empty}
-%--------------------------------------------------------------------
-\def\put at char{%
- \begin{picture}(84,42)%
- \put(0,38){\bf [\MOLnum]\EN{ }\small\tt/FM:\fm/MW:\mw}%
- \put(10,0){\font\@strufont=\File\relax%
- \hbox{\@strufont\char\Char}}%
- \end{picture}%
-}%
-\def\INFO#1{\@for\@temp:=#1\do{\tag at var\@temp}\put at char}%
-\makeatother
-%--------------------------------------------------------------------
-\begin{document}
-\unitlength=1mm%
-\INFO{J:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
-\INFO{J:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
-\end{document}
-%--------------------------------------------------------------------
-\end{verbatim}%
-%############################################################################
-%------------------------------------------------------------------------
-\INFO{J:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
-\INFO{J:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
-%------------------------------------------------------------------------
\texttt{\printindex}
%------------------------------------------------------------------------
\end{document}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-01-17 15:18:46 UTC (rev 61629)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-01-17 20:54:44 UTC (rev 61630)
@@ -1,23 +1,23 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.01.02
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.01.17
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.77
+% ** mcf2graph.mp must be version 4.78
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
\usepackage[T1]{fontenc}%
-\usepackage{textcomp,verbatim,mcf_setup}%
+\usepackage{textcomp,verbatim}%
\mplibcodeinherit{enable}%
\mplibverbatim{enable}%
\mplibnumbersystem{double}%
+\mpliblegacybehavior{disabled}%
\everymplib{%
- if unknown Ph1: input mcf2graph.mf; fi
+ if unknown Ph1: input mcf2graph; fi
outputformat:="eps";
- sw_output:=Font+Info+Temp;
+ sw_output:=Fig+Calc;
tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
max_blength:=4.5mm;
- defaultfont:="uhvr8r";
defaultsize:=8bp;
defaultscale:=1;
}%
@@ -43,98 +43,50 @@
{{\tt FM(fm) :} molecular formula (calculated) \\
{{\tt MW(mw) :} molecular weight (calculated)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\subsection{Chlorophyll a}
+\subsection{Erythromycin}
\noindent%
+%----------------------------------------------------------------------------
+( pass mcf to MC() )
\begin{verbatim}
-beginfont("f:mcf_data_base.mcf","t:EN","v:Chlorophyll a","NO:-",
- ":,||,{4,11,17,23}:red,27:green") %%%% change color of atoms %%%%
- fsize:=(100mm,45mm);
- if check(mc)=0: MC(scantokens(mc)) fi
+beginfigm("EN:Erythromycin","MW:733.93")
+ fsize:=(120mm,30mm);
+ MC(
+ <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
+ 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_,
+ {6^35,11,12^-35}:*/OH,
+ @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##,
+ @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?!
+ )
ext(defaultscale:=0.8;
label.lrt("fm: "&cal_FM,(0,h-5mm));
label.lrt("mw: "&cal_MW,(0,h-9mm));
label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont
+endfigm;
\end{verbatim}
-%------------------------------------------------------------------------------------
-\begin{mplibcode}
-beginfont("f:mcf_data_base.mcf","t:EN","v:Chlorophyll a","NO:-",
- ":,||,{4,11,17,23}:red,27:green") %%%% change color of atoms %%%%
- fsize:=(100mm,45mm);
- if check(mc)=0: MC(scantokens(mc)) fi
- ext(defaultscale:=0.8;
- label.lrt("fm: "&cal_FM,(0,h-5mm));
- label.lrt("mw: "&cal_MW,(0,h-9mm));
- label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont
-\end{mplibcode}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\subsection{Dinophysistoxin-1}
-\noindent%
-\begin{verbatim}
-beginfont("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1",
- "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%%
- fsize:=(150mm,35mm);
- if check(mc)=0: MC(scantokens(mc)) fi
- ext(defaultscale:=0.8;
- label.lrt("fm: "&cal_FM,(0,h-5mm));
- label.lrt("mw: "&cal_MW,(0,h-9mm));
- label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont;
-\end{verbatim}
%----------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1",
- "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%%
- fsize:=(150mm,35mm);
- if check(mc)=0: MC(scantokens(mc)) fi
- ext(defaultscale:=0.8;
- label.lrt("fm: "&cal_FM,(0,h-5mm));
- label.lrt("mw: "&cal_MW,(0,h-9mm));
- label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont;
-\end{mplibcode}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\newpage
-\subsection{Erythromycin}
-\noindent%
-%----------------------------------------------------------------------------
-\begin{verbatim}
-beginfont("EN:Erythromycin","MW:733.93",
- %------------------------------------------------------------------------
- ": <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
- ": 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, ",
- ": {6^35,11,12^-35}:*/OH, ",
- ": @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, ",
- ": @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ")
- %------------------------------------------------------------------------
+beginfigm("EN:Erythromycin","MW:733.93")
fsize:=(120mm,30mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont;
-\end{verbatim}
-%----------------------------------------------------------------------------
-\begin{mplibcode}
-beginfont("EN:Erythromycin","MW:733.93",
- %------------------------------------------------------------------------
- ": <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ",
- ": 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, ",
- ": {6^35,11,12^-35}:*/OH, ",
- ": @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, ",
- ": @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ")
- %------------------------------------------------------------------------
- fsize:=(120mm,30mm);
- if check(mc)=0: MC(scantokens(mc)) fi
+ MC(
+ <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
+ 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_,
+ {6^35,11,12^-35}:*/OH,
+ @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##,
+ @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?!
+ )
ext(defaultscale:=0.8;
label.lrt("fm: "&cal_FM,(0,h-5mm));
label.lrt("mw: "&cal_MW,(0,h-9mm));
- label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont;
+ label.lrt("MW: "&inf_MW,(0,h-13mm));
+ )
+endfigm;
\end{mplibcode}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{Paclitaxel}
\noindent%
+( pass mcf to beginfigm() )
\begin{verbatim}
-beginfont("EN:Paclitaxel","MW:853.918",
+beginfigm("EN:Paclitaxel","MW:853.918",
%---------------------------------------------------------------------
": ?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ",
": 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ",
@@ -143,11 +95,11 @@
%---------------------------------------------------------------------
fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
\end{verbatim}
%----------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("EN:Paclitaxel","MW:853.918",
+beginfigm("EN:Paclitaxel","MW:853.918",
%---------------------------------------------------------------------
": ?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ",
": 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ",
@@ -160,83 +112,105 @@
label.lrt("fm: "&cal_FM,(0,h-5mm));
label.lrt("mw: "&cal_MW,(0,h-9mm));
label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont
+endfigm
\end{mplibcode}
%----------------------------------------------------------------------------
-\subsection{Kekulene}
+\newpage
+\subsection{Chlorophyll a}
\noindent%
+( read data-base file )
\begin{verbatim}
-beginfont("EN:Kekulene","MW:600.7",
- %------------------------------------------------------------------------------
- ": <30,?6,{3,-3,-2,-3,-2,-3,-2,-3,-2,-3,(-2',5'),(5',-4')}=?6, ",
- ": {1,5',7,9,11,13,17,19,21,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=dl ")
- %------------------------------------------------------------------------------
- fsize:=(120mm,25mm);
+beginfigm("f:mcf_data_base.mcf","t:EN","v:Chlorophyll a","NO:-")
+ sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
+ fsize:=(100mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
-endfont
+endfigm
+\end{mplibcode}
+\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
\end{verbatim}
-%----------------------------------------------------------------------------
+%------------------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("EN:Kekulene","MW:600.7",
- ": <30,?6,{3,-3,-2,-3,-2,-3,-2,-3,-2,-3,(-2',5'),(5',-4')}=?6, ",
- ": {1,5',7,9,11,13,17,19,21,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=dl ")
- fsize:=(120mm,25mm);
+beginfigm("f:mcf_data_base.mcf","t:EN","v:Chlorophyll a","NO:-")
+ sw_output:=Fig+Calc+Mcode; fsize:=(100mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
- ext(defaultscale:=0.8;
- label.lrt("fm: "&cal_FM,(0,h-5mm));
- label.lrt("mw: "&cal_MW,(0,h-9mm));
- label.lrt("MW: "&inf_MW,(0,h-13mm));)
-endfont
+endfigm
\end{mplibcode}
+\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\subsection{Dinophysistoxin-1}
+\noindent%
+( read data-base file + pass mcf to beginfigm() )
+\begin{verbatim}
+beginfigm("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1",
+ "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%%
+ sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
+ fsize:=(120mm,20mm);
+ if check(mc)=0: MC(scantokens(mc))
+ VerbatimTeX("\gdef\EN{"&inf_EN&"}");
+ VerbatimTeX("\gdef\MW{"&inf_MW&"}");
+ VerbatimTeX("\gdef\mw{"&cal_MW&"}");
+ VerbatimTeX("\gdef\fm{"&cal_FM&"}");
+ fi
+endfigm;
+\end{mplibcode}
+\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
+{\tt ** EN:\EN \quad mw:\MW \quad MW:\mw \quad fm:\fm}%
+\end{verbatim}
+%----------------------------------------------------------------------------
+\begin{mplibcode}
+beginfigm("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1",
+ "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%%
+ sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
+ fsize:=(120mm,20mm);
+ if check(mc)=0: MC(scantokens(mc))
+ VerbatimTeX("\gdef\EN{"&inf_EN&"}");
+ VerbatimTeX("\gdef\MW{"&inf_MW&"}");
+ VerbatimTeX("\gdef\mw{"&cal_MW&"}");
+ VerbatimTeX("\gdef\fm{"&cal_FM&"}");
+ fi
+endfigm;
+\end{mplibcode}
+\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
+{\tt ** EN:\EN \quad mw:\MW \quad MW:\mw \quad fm:\fm}%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\newpage
%----------------------------------------------------------------------------
\subsection{Maitotoxin}
\noindent%
+( read data-base file )
%--------------------------------------------------------------------------------
\begin{verbatim}
%--------------------------------------------------------------------------------
\begin{mplibcode}
- beginfont("t:EN","v:Maitotoxin")
- sw_output:=Info+Mcode+Temp; %%%% output temp-info,temp-mc.aux %%%%
- endfont;
-\end{mplibcode}
-\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
-\begin{mplibcode}
- beginfont("t:EN","v:Maitotoxin")
+ beginfigm("t:EN","v:Maitotoxin")
+ sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%%
fsize:=(120mm,60mm); fmargin:=(0,3mm); sw_frame:=Outside;
- if check(mc)=0: MC(scantokens(mc)) fi %%%% output font %%%%
- endfont
+ if check(mc)=0: MC(scantokens(mc))
+ VerbatimTeX("\gdef\EN{"&inf_EN&"}");
+ VerbatimTeX("\gdef\MW{"&inf_MW&"}");
+ VerbatimTeX("\gdef\mw{"&cal_MW&"}");
+ VerbatimTeX("\gdef\fm{"&cal_FM&"}");
+ fi
+ endfigm
\end{mplibcode}
-%--------------------------------------------------------------------------------
-\newread\auxfile%
-\openin\auxfile=temp-info.aux %%%% input temp-info.aux %%%%
-\read\auxfile to \info%
-\infotovar{\info} %%%% info to variables %%%%
-\closein\auxfile%
+\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
{\tt ** EN:\EN \quad mw:\MW \quad MW:\mw \quad fm:\fm}%
%--------------------------------------------------------------------------------
\end{verbatim}
%--------------------------------------------------------------------------------
\begin{mplibcode}
- beginfont("t:EN","v:Maitotoxin")
- sw_output:=Info+Mcode+Temp; %%%% output temp-info.aux %%%%
- if check(mc)=0: MC(scantokens(mc)) fi
- endfont
-\end{mplibcode}
-\begin{mplibcode}
- beginfont("t:EN","v:Maitotoxin")
+ beginfigm("t:EN","v:Maitotoxin")
+ sw_output:=Fig+Calc+Mcode;
fsize:=(120mm,60mm); fmargin:=(0,3mm); sw_frame:=Outside;
- if check(mc)=0: MC(scantokens(mc)) fi %%%% output font %%%%
- endfont
+ if check(mc)=0: MC(scantokens(mc))
+ VerbatimTeX("\gdef\EN{"&inf_EN&"}");
+ VerbatimTeX("\gdef\MW{"&inf_MW&"}");
+ VerbatimTeX("\gdef\mw{"&cal_MW&"}");
+ VerbatimTeX("\gdef\fm{"&cal_FM&"}");
+ fi
+ endfigm
\end{mplibcode}
-%--------------------------------------------------------------------------------
-\newread\auxfile%
-\openin\auxfile=temp-info.aux %%%% input temp-info.aux %%%%
-\read\auxfile to \info%
-\infotovar{\info} %%%% info to variables %%%%
-\closein\auxfile%
-\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%%
+\verbatiminput{temp-mc.aux}
{\tt ** EN:\EN \quad mw:\MW \quad MW:\mw \quad fm:\fm}%
%--------------------------------------------------------------------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -244,7 +218,7 @@
\subsection{TCA cycle}
\noindent%
\begin{mplibcode}
-beginfont("EN:TCA cycle")
+beginfigm("EN:TCA cycle")
fsize:=(160mm,75mm);
max_blength:=5mm;
%--------------------------------------------------------------------------------
@@ -306,11 +280,11 @@
defaultscale:=1.5;
label("TCA-cycle",(0.5w,0.5h));
)
-endfont
+endfigm
\end{mplibcode}
%------------------------------------------------------------------------
\begin{verbatim}
-beginfont("EN:TCA cycle")
+beginfigmy"EN:TCA cycle")
fsize:=(160mm,75mm);
max_blength:=5mm;
COOH:='(//O,!,OH);
@@ -350,7 +324,7 @@
defaultscale:=1.5;
label("TCA-cycle",(0.5w,0.5h));
)
-endfont
+endfigm
\end{verbatim}
%----------------------------------------------------------------------------
\end{document}
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