texlive[62101] Master/texmf-dist/doc/metapost/mcf2graph: mcf2graph
commits+karl at tug.org
commits+karl at tug.org
Sun Feb 20 22:13:58 CET 2022
Revision: 62101
http://tug.org/svn/texlive?view=revision&revision=62101
Author: karl
Date: 2022-02-20 22:13:58 +0100 (Sun, 20 Feb 2022)
Log Message:
-----------
mcf2graph (20feb22)
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/mcf2graph.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
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_man_soc.mp
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
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,6 +1,11 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2022-01-22
+ Changelog of mcf2graph software package by Akira Yamaji 2022-02-20
*******************************************************************************
+[ver. 4.80 / 2022-02-20]
+ -update mcf2graph.mp
+ -update mcf_data_base.mcf
+ -update MCF manual,example
+
[ver. 4.79 / 2022-01-22]
-fix bug in numbering atom,bond
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 4.79 2022-01-22
+ version : 4.80 2022-02-20
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -33,24 +33,20 @@
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 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
- ( 6) >mpost -s ahangle=3 FILENAME => output eps(.eps) file
- ( 7) >mpost -s ahlength=1 FILENAME => output information-aux file
- tag1:var1;tag2:var2;
- ( 8) >mpost -s ahlength=2 FILENAME => output information-aux file
- tag1;tag2;
- var1;var2;
- ( 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 report file
- (13) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r"
+ ( 2) >mpost -s ahangle=1 FILENAME => output png file (600dpi)
+ ( 3) >mpost -s ahangle=11 FILENAME => output png file (1200dpi)
+ ( 4) >mpost -s ahangle=2 FILENAME => output svg file
+ ( 5) >mpost -s ahangle=3 FILENAME => output eps(.eps) file
+ ( 6) >mpost -s ahlength=1 FILENAME => output information-aux file(for tex)
+ ( 7) >mpost -s ahlength=2 FILENAME => output information-aux file
+ (for spread sheet)
+ ( 8) >mpost -s ahlength=3 FILENAME => output data-base-aux file
+ ( 9) >mpost -s ahlength=5 FILENAME => output mol file(V2000)
+ (10) >mpost -s ahlength=6 FILENAME => output mol file(V3000)
+ (11) >mpost -s ahlength=7 FILENAME => output report file
4. License
- mcf2graph ver 4.78 Copyright (c) 2013-2022 Akira Yamaji
+ mcf2graph ver 4.80 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
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.79 Copyright (c) 2013-2022 Akira Yamaji
+% mcf2graph ver 4.80 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,
@@ -17,18 +17,17 @@
% 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
+% 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" (.mps) : mpost FILENAME
+% Set outputformat to "png" (.png) : mpost -s ahangle=1 FILENAME
+% Set outputformat to "svg" (.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 information aux file (for TeX) : mpost -s ahlength=1 FILENAME
+% Set output information aux file (for spread sheet) : 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
@@ -35,67 +34,60 @@
% Set output report : mpost -s ahlength=7 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message "* This is mcf2graph ver 4.79 2022.01.22";
+message "* This is mcf2graph ver 4.80 2022.02.20";
%-------------------------------------------------------------------------------------------------
-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;
+newinternal numeric nA,nB,nC,nD,nE,nF,nH,nN,nL,nR,nS,nU,nP,nW,nX,nY,mc_row;
+newinternal string tempc,temps,blanks,aux_delimiter,atomfont,sC,sI,sS,sT,sV,cC,cH,cO,cN,cS,cF,cP,
+ file_input,file_output;
+numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],tbl_atom_wt[],
+ tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[];
+string mc[],mc,save_str[],tbl_atom_str[],strD[],tag[],default_data_file,default_temp_file,mpfont;
+pair save_pair[],msize,mposition,fsize,fmargin,dum,mpos;
+picture mol_pic[];
+color color_list[];
%-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=0;
+fig_num:=str_cnt:=tbl_cnt:=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);
+aux_max:=max_inf_num:=20; aux_delimiter:=";"; blanks:= " "; 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; 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("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`");
-a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'");
+a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("=");
+a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&");
+a_dol:=ASCII("$"); 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("-");
-%--------------------------------------------------------------------------------------------------
+cC:="C"; cH:="H"; cO:="O"; cN:="N"; cS:="S"; cF:="F"; cP:="P";
+%-------------------------------------------------------------------------------------------------
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;
+let ISP=intersectionpoint; def ]]]=] ] ] enddef;
+%-------------------------------------------------------------------------------------------------
+def ext(text t)= sw_ext_all:=1; def EXT_ALL = t 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 fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef;
+vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) 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;
+def printf expr s= write s to file_output enddef;
+def warning(expr s)= message "% "&decimal(fig_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_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)
@@ -114,8 +106,7 @@
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));)
+if 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));)
@@ -125,12 +116,7 @@
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):
@@ -155,23 +141,17 @@
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;
+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;
+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)
@@ -181,22 +161,19 @@
%--------------------------------------------------------------------------------------------------
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,
+ _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,
+ 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;
%--------------------------------------------------------------------------------------------------
@@ -203,9 +180,9 @@
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;
+ if numeric list: nA:=nA+1; save_num[nA]:=list;
+ ef pair list: nB:=nB+1; save_pair[nB]:=list;
+ ef string list: nC:=nC+1; save_str[nC]:=list;
fi
endfor
enddef;
@@ -213,9 +190,9 @@
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
+ if numeric list: nA:=nA+1; if save_num[nA]<>list: save_num[nA]:=list; fi
+ ef pair list: nB:=nB+1; if save_pair[nB]<>list: save_pair[nB]:=list; fi
+ ef string list: nC:=nC+1; if save_str[nC]<>list: save_str[nC]:=list; fi
fi
endfor
enddef;
@@ -223,9 +200,9 @@
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
+ if numeric list: nA:=nA+1; if list<>save_num[nA]: list:=save_num[nA]; fi
+ ef pair list: nB:=nB+1; if list<>save_pair[nB]: list:=save_pair[nB]; fi
+ ef string list: nC:=nC+1; if list<>save_str[nC]: list:=save_str[nC]; fi
fi
endfor
enddef;
@@ -232,51 +209,45 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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;
+ save ',f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,info_s,bond_cntA,
+ warning_cnt,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,hideH, lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,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;
+ numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],sumA[],
+ bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[];
+ pair posA[],posM[][];
+ string info_s[],filter_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;
%------------------------------------------------------------------------------------------------
- def ext=ext_to_font enddef;
- def add=add_to_molecule enddef;
- def '=read_ud enddef;
+ def ext=ext_to_fig 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;
+ mc:=temps:=cal_MW:=cal_MI:=cal_FM:=filter_s:="";
+ file_input:=default_data_file;
%------------------------------------------------------------------------------------------------
- parts_cnt:=parts_usr_start;
- parts_int:=parts_int_start;
+ 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;
+ fig_num:=fig_num+1; 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];
+ 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
+ info_cnt:=info_cnt+1; info_s[info_cnt]:=list;
+ sT:=substring(0,at_colon-1) of list; sV:=substring(at_colon,length(list)) of list;
+ if sT="f": if scan_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
+ ef sT="t": temps:=sV;
+ ef sT="v": pickup_data_unit(temps,sV,1);
+ ef sT="v+": pickup_data_unit(temps,sV,0);
+ else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi
fi
fi
endfor
%------------------------------------------------------------------------------------------------
- mol_stru[0]:=nullpicture;
+ mol_pic[0]:=nullpicture;
enddef;
%==================================================================================================
def endfigm=
@@ -283,8 +254,10 @@
if f_EOF=0:
%--------------------------------------------------------------------------------------------
if scan_bit(sw_output,Fig):
+ beginfig(fig_num)
+ %------------------------------------------------------------------------------------------
if cntM>=1:
- if sw_ext_all=1: ext_to_font(EXT_ALL); fi
+ if sw_ext_all=1: ext_to_fig(EXT_ALL); fi
if sw_trimming>=1:
nA:=nC:=4095; nB:=nD:=-4095;
for i=1 upto cntM:
@@ -293,8 +266,7 @@
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;
+ 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);
@@ -302,22 +274,20 @@
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,Outside): draw_frame((0,0),fig_wd,fig_ht,thickness_frame);
+ else: draw_corner((0,0),fig_wd,fig_ht,0.05);
+ fi
if scan_bit(sw_frame,Inside):
- draw_frame((margin_lr,margin_tb),w-2margin_lr,h-2margin_tb,thickness_frame);
+ draw_frame((margin_lr,margin_tb),fig_wd-2margin_lr,fig_ht-2margin_tb,thickness_frame);
fi
for i=1 upto cntM:
- addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
+ addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[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
- %----------------------------------------------------------------------------------------
+ if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[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;
+ draw_frame((0,0),fig_wd,fig_ht,thickness_frame);
+ draw (0,fig_ht)--(fig_wd,0) wpcs thickness_frame;
fi
%-----------------------------------------------------------------------------------------
endfig;
@@ -325,9 +295,9 @@
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);
+ 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
@@ -341,38 +311,28 @@
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;
+ save unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a,at_semic;
+ string tag_a[],var_a[];
+ numeric at_semic[];
+ f_end:=unit_cnt:=semic_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
+ sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif sS=EOF;
+ if subc(1,sS)="%":
+ ef (subc(1,sS)="+")and(subc(2,sS)<>"-"):
+ 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];
+ sS:=readfrom file_input;
+ if sS=EOF: f_EOF:=1; fi exitif sS=EOF; exitif subc(1,sS)="+";
+ if subc(1,sS)<>"%":
+ fw_n:=scan_char(" ",sS,1,1); mc_row:=mc_row+1; mc_indent[mc_row]:=fw_n-1;
+ mc[mc_row]:=substring(fw_n-1,length(sS)) of sS; mc:=mc&mc[mc_row];
fi
endfor
for i=1 upto inf_num:
@@ -381,28 +341,24 @@
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)="-");
+ sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi
+ exitif sS=EOF; exitif (substring(0,2) of sS)="+-";
endfor
fi
else:
- semicol_cnt:=count_semicol(temps);
- inf_num:=semicol_cnt+1;
+ semic_cnt:=split_semic(sS); inf_num:=semic_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;
+ if i<=semic_cnt: sI:=substring(at_semic[i-1],at_semic[i]-1) of sS;
+ else: sI:=substring(at_semic[semic_cnt],length(sS)) of sS;
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;
+ nA:=scan_char(":",sI,0,1);
+ tag_a[i]:=substring(0,nA-1) of sI; var_a[i]:=substring(nA,length(sI)) of sI;
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
+ if f=1: closefrom file_input; fi
endgroup;
enddef;
%--------------------------------------------------------------------------------------------------
@@ -409,32 +365,17 @@
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
+ nN:=0;
+ if d=0: for i=n upto length(s): if subc(i,s)=c: nN:=i; fi exitif nN>0; endfor
+ ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
+ ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
fi
- n_s
+ nN
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 '(text t)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(t); parts_cnt enddef;
+vardef read_id(text t)=read_mcf(incr parts_cnt)(|,#rate_cr,t,##,(_com,_rest)); parts_cnt enddef;
+vardef read_ud(text t)=read_mcf(incr parts_cnt)(dum,dum,|,t,(_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;
@@ -461,24 +402,37 @@
%-------------------------------------------------------------------------------------------------
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)=
+def read_mcf(expr n)(text t)=
begingroup
- save list_cnt,nCP;
- if unknown inside_def_MC:: set_def_MC fi
- nCP:=list_cnt:=0;
- for list==TXT::
+ save nCP;
+ if unknown inside_MC::
+ save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,inside_MC;
+ pair |,||,##;
+ | :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e);
+ _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
+ let = ==op_equ; let : == op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq;
+ def { == read_number( enddef; let } == );
+ def @$ == jump_atom_abs enddef; 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;
+ inside_MC:=1;
+ fi
+ %----------------------------------------------------------------------------------------------
+ nCP:=0;
+ for list==t::
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::
+ ef numeric list::
+ if list==_nop:: message "unknown command in "AND decimal(n);
+ ef 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::
+ ef 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
@@ -489,21 +443,18 @@
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;
+vardef read_number(text t)=
+ save :,','`;
+ let : == from_until; def ' == +0.5 enddef; def '` == +0.5` enddef; parts_int:=parts_int+1;
nA:=0;
- for list==TXT::
+ for list==t::
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 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;
@@ -514,8 +465,7 @@
else:: message "unknown command in "AND decimal(parts_int);
fi
endfor
- cntD[parts_int]:=nA;
- parts_int %------- Retern value -------
+ cntD[parts_int]:=nA; parts_int
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
@@ -526,270 +476,203 @@
%-------------------------------------------------------------------------------------------------
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
+ if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CP(_mk_bond,60) endfor
+ ef b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
+ ef c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi
+ ef 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))
+ if b==5:: CP(_mk_bond,72-((c-9) MUL 1.5)) CP(_mk_bond,72+(c-9)) CP(_mk_bond,72+(c-9))
+ ef b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor
+ ef 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
+ ef 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 known b:: parts_int:=parts_int+1; nC:=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 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)
+ 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
- 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
+ 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
- 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)
+ 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
- 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
+ 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
- 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
+ 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
- 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
+ elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
fi
- elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
+ cntD[parts_int]:=nC; parts_int
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)
+ if known b:: parts_int:=parts_int+1; nC:=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
- 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)
+ cntD[parts_int]:=nC; parts_int
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(expr a,b)= nC:=nC+1; comD[parts_int][nC]:=a; parD[parts_int][nC]:=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
+ 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;
+ dotlabeldiam:=3; labeloffset:=3; em:=defaultscale*defaultsize; defaultfont:=mpfont;
+ let ** = scaled; let << = rotated; let => = shifted; __ = (1,0); An:=cntA; Bn:=cntB;
+ primarydef a /* b = point b of a enddef;
enddef;
%-------------------------------------------------------------------------------------------------
-def add_to_molecule(text TXT)=
+def add_to_molecule(text t)=
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[];
+ def plus = circled_plus_add enddef; def minus = circled_minus_add enddef;
+ def lonepair = lone_pair_add enddef;
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;
+ w:=mol_wd; h:=mol_ht; l:=blen; aw:=atom_wd; p0:=(minX,minY);
+ 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]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;
+ t addto mol_pic[cntM] also currentpicture; clearit;
endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
-def ext_to_font(text TXT)=
+def ext_to_fig(text t)=
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;
+ w:=xpart(fsize); h:=ypart(fsize);
+ 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;
+ t addto mol_pic[0] also currentpicture; clearit; f_ext:=1;
endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
@@ -798,40 +681,39 @@
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;)
+%-------------------------------------------------------------------------------------------------
+vardef lone_pair_add expr n=
+ image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;)
enddef;
%=================================================================================================
-def MCat(expr FW,FH)(text TXT)=
- save_mposition:=mposition; mposition:=(FW,FH); MC(TXT) mposition:=save_mposition;
-enddef;
+def MCat(expr w,h)(text t)= mpos:=mposition; mposition:=(w,h); MC(t) mposition:=mpos; enddef;
%-------------------------------------------------------------------------------------------------
-def MC(text TXT)=
+def MC(text t)=
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,nH,nW;
- string temp_c;
- pair temp_p;
+ save f_bra,strAT,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,tpos,
+ f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA,
+ markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe,
+ f_char,group_par,group_cnt,group_com,colorA,colorB;
+ numeric f_char[],group_com[][],group_par[][],group_cnt[],colorA[],colorB[];
+ pair cpos,tpos,raise_pos,posBs,posBe;
+ path frameA[];
%-----------------------------------------------------------------------------------------------
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;
+ expand_set; rate_cr:=1; else: rate_cr:=-ratio_chain_ring;
fi
- cntA:=cntB:=cntC:=cnt_group:=0; strD[0]:="C"; str_cnt:=2000;
+ cntA:=cntB:=cntC:=group_num:=0; strD[0]:=cC; str_cnt:=2000;
%-----------------------------------------------------------------------------------------------
- fig_wd:=xpart(fsize);
- fig_ht:=ypart(fsize);
- margin_lr:=xpart(fmargin);
- margin_tb:=ypart(fmargin);
+ fig_wd:=xpart(fsize); fig_ht:=ypart(fsize);
+ margin_lr:=xpart(fmargin); margin_tb:=ypart(fmargin);
%===============================================================================================
- read_mcf(0)(TXT,(_com,_term));
+ read_mcf(0)(t,(_com,_term));
proc_bond_atom(0)(1);
- if (cnt_group>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi
+ if (group_num>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;
@@ -845,11 +727,11 @@
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;
+ 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;
+ 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;
@@ -859,8 +741,8 @@
%-----------------------------------------------------------------------------------------------
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
+ tempc:=char(addA[i]);
+ if tempc="+": chargeA[i]:=1; ef tempc="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
else: chargeA[i]:=0;
fi
endfor
@@ -867,17 +749,14 @@
%===============================================================================================
if scan_bit(sw_output,Fig):
%-draw atom-----------------------------------------------------------------------------------
- if sw_numbering=0: for i=1 upto cntA: draw_atom(i); endfor fi
+ if sw_numbering=0: for i=1 upto cntA: if numS[i]<>0: draw_atom(i); fi 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);
+ if numS[i]=0: nB:=.5atom_wd; else: nB:=atom_wd; fi
+ draw_char(char(addA[i]),sfrt(posA[i],nB,nA));
fi
endfor
fi
@@ -888,8 +767,7 @@
if scan_bit(sw_numbering,Atom):
for i=1 upto cntA:
if (i>=numbering_start)and(i<=numbering_end):
- defaultscale:=.18blen/defaultsize;
- nH:=1.2defaultsize*defaultscale;
+ defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
erase fill unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2));
draw unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2)) wpcs 0.1;
@@ -901,35 +779,25 @@
if scan_bit(sw_numbering,Bond):
for i=1 upto cntB:
if (i>=numbering_start)and(i<=numbering_end):
- defaultscale:=.18blen/defaultsize;
- nH:=1.2defaultsize*defaultscale;
+ defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
- nH:=defaultsize*defaultscale; temp_p:=.5[posA[sB[i]],posA[eB[i]]];
- erase fill unitsquare xscaled nW yscaled nH shifted (temp_p-(nW/2,nH/2));
- draw unitsquare xscaled nW yscaled nH shifted (temp_p-(nW/2,nH/2)) wpcs 0.1;
- label(decimal(i),temp_p);
+ nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]];
+ erase fill unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2));
+ draw unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)) wpcs 0.1;
+ label(decimal(i),tpos);
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;
+ if xpart(mposition)>1: nX:=xpart(mposition)-minX;
+ else: nX:=margin_lr-minX+(fig_wd-mol_wd-2margin_lr)*xpart(mposition); fi
+ if ypart(mposition)>1: nY:=ypart(mposition)-minY;
+ else: nY:=margin_tb-minY+(fig_ht-mol_ht-2margin_tb)*ypart(mposition); fi
+ cntM:=cntM+1; posM[0][cntM]:=(nX,nY);
+ posM[1][cntM]:=(minX+nX,minY+nY); posM[2][cntM]:=(maxX+nX,maxY+nY);
+ wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht;
+ mol_pic[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;
@@ -937,51 +805,48 @@
%-------------------------------------------------------------------------------------------------
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)
+ group_num:=group_num+1; group_cnt[group_num]:=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
+ if lenT<>rate_cr: store_group(_chg_len,lenT)
+ ef bondL<>rate_cr:
+ 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)
+ for i=1 upto cntD[nP]: store_group(comD[nP][i],parD[nP][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_lenT=0: lenT:=rate_cr; 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;
+ group_cnt[group_num]:=group_cnt[group_num]+1;
+ group_com[group_num][group_cnt[group_num]]:=a; group_par[group_num][group_cnt[group_num]]:=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];
+ save_group_cnt:=group_num; save_cntD:=cntD[a];
+ for i=n upto group_num:
+ for j=1 upto group_cnt[i]:
+ cntD[a]:=cntD[a]+1; comD[a][cntD[a]]:=group_com[i][j]; parD[a][cntD[a]]:=group_par[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
+ if group_num>save_group_cnt: read_group(a)(save_group_cnt+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;
+def draw_frame(expr p,x,y,n)=
+ draw ((0,0)--(x,0)--(x,y)--(0,y)--cycle) shifted p withpen pensquare scaled n;
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;
+def draw_corner(expr p,x,y,n)=
+ draw(0,0) shifted p wpcs n; draw(x,0) shifted p wpcs n;
+ draw(x,y) shifted p wpcs n; draw(0,y) shifted p wpcs n;
enddef;
%-------------------------------------------------------------------------------------------------
def proc_size_setup=
@@ -993,27 +858,25 @@
enddef;
%-------------------------------------------------------------------------------------------------
def proc_scaling=
- minX:=minY:=4095;
- maxX:=maxY:=-4095;
+ minX:=minY:=4095; maxX:=maxY:=-4095;
for i=1 upto cntA:
- xpos:=xpart(posA[i]);
- ypos:=ypart(posA[i]);
+ nX:=xpart(posA[i]); nY:=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)];
+ tempc:=subc(j,strD[numS[i]]);
+ if tempc="^": nU:=.5atom_wd;
+ ef tempc="_": nD:=.5atom_wd;
+ ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)];
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
+ if (nX-nL+.5atom_wd)<minX: minX:=nX-nL+.5atom_wd; fi
+ if (nX+nR-.5atom_wd)>maxX: maxX:=nX+nR-.5atom_wd; fi
+ if (nY-nD-.5atom_wd)<minY: minY:=nY-nD-.5atom_wd; fi
+ if (nY+nU+.5atom_wd)>maxY: maxY:=nY+nU+.5atom_wd; fi
+ else: if nX<minX: minX:=nX; fi if nX>maxX: maxX:=nX; fi
+ if nY<minY: minY:=nY; fi if nY>maxY: maxY:=nY; fi
fi
endfor
mol_wd:=maxX-minX; mol_ht:=maxY-minY;
@@ -1033,49 +896,50 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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;
+ bondL:=rate_cr; lenT:=rate_cr; 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
+ for i=n upto cntD[a]: nC:=comD[a][i]; nP:=parD[a][i];
+ if nC=_mk_bond: if (nP=0)and(rotT<>0): rotT:=0; fi add_atom(0);
+ ef nC=_set_adr: adrT:=nP;
+ ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
+ ef nP=_rest: markA:=saveA; markB:=saveB;
+ ef nP=_moff: markA:=markB:=0;
+ ef nP=_term: termA;
+ ef nP=_len_s: temp_lenE:=bondL; ef nP=_len_e: bondL:=temp_lenE;
+ ef nP=_len_ss: temp_lenF:=bondL; ef nP=_len_ee: bondL:=temp_lenF;
+ ef nP=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
+ if lenT<>rate_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
+ ef nP=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0;
+ lineT:=si; lenT:=rate_cr;
+ fi
+ ef nC=_set_atom: strAT:=nP;
+ ef nC=_group_si: add_group;
+ ef nC=_group_dm: lineT:=dm; add_group;
+ ef nC=_group_wf: lineT:=wf; add_group;
+ ef nC=_group_zf: lineT:=zf; add_group;
+ ef nC=_jp_bond: termA; nA:=getB(nP); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
+ ef nC=_jp_atom: termA; nA:=getA(nP); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
+ ef nC=_jp_absA: sB[cntB+1]:=nP; f_bra:=1; temp_cntB:=cntB;
+ ef nC=_chg_atom: numS[getA(adrT)]:=parD[nP][1];
+ ef nC=_chg_len: if nP=_ring_len: bondL:=ringL; else: bondL:=nP; fi
+ ef nC=_get_len: if nP=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi
+ ef nP=_ring_len:
+ if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
+ else: ringL:=lenB[getB(nP)]; fi
+ ef nC=_tmp_len: lenT:=nP;
+ ef nC=_set_line: lineB[getB(adrT)]:=nP;
+ ef nC=_tmp_line: lineT:=nP;
+ ef nC=_tmp_rot: rotT:=nP;
+ ef nC=_cyc: check_adrA(getA(nP)); add_atom(getA(nP));
+ ef nC=_cyc_eB: add_atom(eB[getB(nP)]);
+ ef nC=_cyc_sB: add_atom(sB[getB(nP)]);
+ ef nC=_chg_env: envB:=nP;
+ ef nC=_tmp_env: envT:=nP;
+ ef nC=_set_colorA: colorA[getA(adrT)]:=nP;
+ ef nC=_set_colorB: colorB[getB(adrT)]:=nP;
+ ef nC=_set_add: addAT:=nP;
+ ef nC=_chg_add: addA[getA(nP)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(nP)]:=rotT; fi
else:
fi
endfor
@@ -1083,7 +947,7 @@
%-------------------------------------------------------------------------------------------------
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 lenT=rate_cr: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=rate_cr; 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
@@ -1096,39 +960,39 @@
enddef;
def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def proc_skeleton(expr a)=
+def proc_skeleton(expr n)=
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);
+ for i=1 upto cntD[n]: nC:=comD[n][i]; nP:=parD[n][i];
+ if nC=_mk_bond: if (nP=0)and(rotT<>0):nP:=rotT; rotT:=0; fi add_bond(nP,1);
+ ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
+ ef nP=_rest: markA:=saveA; markB:=saveB;
+ ef nP=_moff: markA:=markB:=0; ef nP=_term: termB;
+ ef nP=_group_e: lineT:=si; lenT:=rate_cr; rotT:=envT:=0;
+ fi
+ ef nC=_jp_bond: termB; nA:=getB(nP); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
+ ef nC=_jp_atom: termB; adrT:=getA(nP); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
+ ef nC=_jp_absA: adrT:=nP; posBs:=posA[adrT]; angT:=angX[adrT];
+ f_bra:=1; rotT:=0; temp_cntB:=cntB;
+ ef nC=_adj_ang: angT:=adjust_ang(angT);
+ ef nC=_rot_ang: if nP>-3700: angT:=(angT+nP) mod 360; else: angT:=(nP+4095) mod 360; fi
+ ef nC=_tmp_rot: rotT:=nP;
+ ef nC=_group_si: rotT:=0;
+ ef nC=_group_wf: rotT:=0;
+ ef nC=_chg_env: envB:=nP;
+ ef nC=_tmp_env: envT:=nP;
+ ef nC=_cyc: add_bond(angle(posA[getA(nP)]-posBs)-angT,0);
+ ef nC=_cyc_sB: add_bond(angle(posA[sB[getB(nP)]]-posBs)-angT,0);
+ ef nC=_cyc_eB: add_bond(angle(posA[eB[getB(nP)]]-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
+def add_bond(expr n,f)=
+ if n=_arrange_ang: nA:=arrange_ang(angT mod 360); else: nA:=n; 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;
@@ -1136,11 +1000,10 @@
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 f=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
+ 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;
@@ -1168,7 +1031,7 @@
def termA=
if f_term=0:
if f_bra=0:
- cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
+ cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
addAT:=strAT:=rotT:=0;
else: f_bra:=0;
fi
@@ -1180,114 +1043,99 @@
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
+vardef glu_atom(expr n)=
+ if numS[n]<>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));
+def draw_atom(expr n)=
+ if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi
+ temps:=strD[numS[n]]; slen:=length(temps); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
+ if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi
+ for i=1 upto slen:
+ if nC=0:
+ tempc:=subc(i,temps);
+ if (sdir=-1)and(tempc="{"):
+ nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,temps)="}"; endfor
+ fi
+ else: nC:=nC-1; tempc:=subc(nD+nC,temps);
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);
+ if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0));
+ ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0));
+ ef (tempc<>"{")and(tempc<>"}"):
+ nS:=nS+1;
+ char_wd:=atom_wd*tbl_char_wd[ASCII(tempc)]; char_ht:=atom_wd;
+ if nS=1: if (sdir=-1)and(char_wd<atom_wd): tpos:=tpos+((atom_wd-char_wd)/2,0); fi
+ else: tpos:=tpos+(.5char_wd*sdir,0);
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
+ tcol:=colorA[n]; f_col:=0;
+ if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1; fi fi
+ if atomfont="draw": draw_char(tempc,tpos+raise_pos); else: label(tempc,tpos+raise_pos); fi
+ if f_col=1: drawoptions(); fi
+ tpos:=tpos+(.5char_wd*sdir,0);
+ fi
+ endfor
+ nA:=0.56atom_wd; nB:=0.06atom_wd;
+ if sdir=1: frameA[n]:=posA[n]-(nA,nA)--tpos+(nB,-nA)--tpos+(nB,nA)--posA[n]+(-nA,nA)--cycle;
+ else: frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle;
fi
- endgroup
+ if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_bond(expr NUM)=
+def draw_bond(expr n)=
begingroup
- save ww,aw,ap,am,ang,col,len,Ls,Le,pA,zA,zL;
+ save ww,aw,ap,am,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;
+ nL:=lineB[n]; angL:=angB[n]; nS:=sB[n]; nE:=eB[n]; f_col:=0;
+ tcol:=colorB[n]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=angL+90; am:=angL-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);
+ Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
+ ef numS[nS]=0: Ls:=posA[nS]; Le:=zL ISP frameA[nE]; pA:=(.15,1);
+ ef numS[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE]; pA:=(0,.85);
+ else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1);
fi
- zA:=Ls--Le; len:=length(Le-Ls);
+ zA:=Ls--Le; lenL:=length(Le-Ls);
%-----------------------------------------------------------------------------------------------
+ if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1;fi fi
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);
+ if (nL=si)or(scan_bit(sw_abbreviate,Bond)): draw zA;
+ ef nL=dl: draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
+ ef nL=dr: draw zA; draw sfrt(subpath pA of zA,bondgap,am);
+ ef nL=dm: draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
+ ef nL=db: nA:=iif(((angL-angX[nS]) mod 360)<=180,ap,am);
+ draw zA; draw sfrt(subpath pA of zA,bondgap,nA);
+ ef nL=tm: draw zA; draw sfrt(zA,bondgap,ap); draw sfrt(zA,bondgap,am);
+ ef nL=wf: fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle;
+ ef nL=wb: fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle;
+ ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap;
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;
+ ef nL=dt: for i=0 step .75hash_gap/lenL until 1: drawdot i[Ls,Le]; endfor
+ ef nL=wv: nA:=3bond_pen_wd; nB:=lenL/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);
+ ..(i/nB)[Le,Ls] endfor ..Ls;
+ ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww;
+ ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww;
+ ef nL=bd_r: draw zA wpcs .65bondgap;
+ ef nL=vf: draw zA;draw sfrt(Le,bondgap,angL-150)--Le--sfrt(Le,bondgap,angL+150);
+ ef nL=vb: draw zA;draw sfrt(Ls,bondgap,angL-30)--Ls--sfrt(Ls,bondgap,angL+30);
+ ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA;
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);
+ draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
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);
+ draw zA; draw sfrt(subpath pA of zA,bondgap,am);
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);
+ draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
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);
+ fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle;
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);
+ fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle;
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;
@@ -1297,200 +1145,153 @@
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);
+ draw zA withpen penrazor rotated ap scaled bondgap;
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_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0);
+ ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le;
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);
+ --posA[nE]+(0,iif(numS[nE]=0,0,-.6aw));
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);
+ --posA[nE]+(0,iif(numS[nE]=0,0,.6aw));
%----------------------------------------------------------------------------------------------
fi
+ if f_col=1: drawoptions(); 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);
+def wz_put(expr a,b,c)=
+ for i=0 upto lenL/hash_gap:
+ nA:=hash_gap*i/lenL; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/lenL;
+ if nD>((lenL-hash_gap)/lenL): nD:=1; fi
+ fill nA[b,a]--nA[c,a]--nD[c,a]--nD[b,a]--cycle;
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);
+def bz_put(expr a,b,c,d)=
+ for i=0 upto lenL/hash_gap:
+ nA:=hash_gap*i/lenL; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/lenL;
+ fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle;
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
+def char_size_set(expr w,h)(expr s)=
+ for j=1 upto length(s): nN:=ASCII(subc(j,s)); tbl_char_wd[nN]:=w; tbl_char_ht[nN]:=h; 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;
+char_size_set( 1, 1)("CGHMNOQW");
+char_size_set( 0.9, 1)("ABDFIJKPRSTUVXY");
+char_size_set( 0.8, 1)("ELZ");
+char_size_set( 0.7, 1)("0123456789nhtfg");
+char_size_set( 0.7, 0.7)("-+");
+char_size_set(0.45,0.95)("l");
+char_size_set(0.75, 0.8)("opq");
+char_size_set( 0.8, 0.8)("e");
+char_size_set( 0.9, 0.8)("wm");
+char_size_set( 0.7, 0.8)("abdcksuvrxyz");
+char_size_set(0.35, 0.9)("i");
+char_size_set( 0.5, 0.9)("j");
%-------------------------------------------------------------------------------------------------
-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;
+def dw expr p = draw p shifted cpos enddef;
+def dwv expr p = draw p withpen penrazor scaled fP shifted cpos enddef;
+def dwvs(expr n) expr p = draw p withpen penrazor scaled (fP*n) shifted cpos enddef;
+def dwh expr p = draw p withpen penrazor rotated 90 scaled fP shifted cpos enddef;
+def cdw expr p = cutdraw p shifted cpos 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);
+def Z_a=( 0,hP) enddef; def Z_b=(hP, 0) enddef; def Z_c=(hP,hP) enddef; def Z_d=(aW,hP) enddef;
+def Z_e=(fW, 0) enddef; def Z_f=(hW,aH) enddef; def Z_g=(hW, 0) enddef; def Z_h=( 0,hH) enddef;
+def Z_i=(hW,fW) enddef; def Z_j=( 0,qH) enddef; def Z_k=(aW,qH) enddef; def Z_l=(.75aW,0) enddef;
+def Z_m=(hP,hH) enddef; def Z_n=(fW,fH) enddef; def Z_o=(fW,hH) enddef; def Z_p=(hW,aW) enddef;
+def Z_q=( 0,fH) enddef; def Z_r=(hP,fH) enddef; def Z_s=(hW,fH) enddef; def Z_t=(fW,aH) enddef;
+def Z_u=(aW,fH) enddef; def Z_v=(aW,hH) enddef; def Z_w=(hP,aH) enddef; def Z_x=(hW,hP) enddef;
+def Z_y=(hW,hH) enddef; def Z_z=(fW,hP) enddef;
%-------------------------------------------------------------------------------------------------
-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);
+def circ_O = Z_o..(.8aW,fH-qP)..tension 1.5..(.2aW,fH-qP)..Z_m..
+ (.2aW,1.5hP)..tension 1.5..(.8aW,1.5hP)..cycle enddef;
+def circ_Oh = (hP,qH)..Z_x..(fW,qH)..Z_y..cycle enddef;
+def circ_Oa = (hP,0.35aH)..Z_x..(fW,0.35aH)..(hW,.7aH)..cycle enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def draw_char(expr s,p)=
+begingroup
+save aW,aH,fW,fH,hW,hW,hH,qH,fP,hP;
%-------------------------------------------------------------------------------------------------
-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;
+aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom);
+aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom);
+cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom));
+fP:=bond_pen_wd*ratio_char_bond;
+hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4;
%-------------------------------------------------------------------------------------------------
-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);
+pickup pencircle scaled fP;
+if s=cC: cdw sbp(.05,.95)circ_O;
+ef s=cH: dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t;
+ef s=cO: dw circ_O;
+ef s=cN: dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0);
+ef s=cS: cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ef s=cF: dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r;
+ef s=cP: dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
+ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH);
+ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z;
+ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a;
+ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.98)circ_Oh shifted (0,hH-hP); dwh (.3aW,hH)--Z_y;
+ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP);
+ef s="A": dwvs(1.14)Z_b--Z_f--Z_e; dw .33[Z_b,Z_f]--.33[Z_e,Z_f];
+ef s="B": dw Z_r--Z_s{right}..(.9fH,.75aH)..{left}Z_y--Z_m--Z_y{right}..(.9fH,qH)..{left}Z_x--Z_c;
+ dwv Z_b--Z_w;
+ef s="D": dw Z_r--Z_s..Z_o..Z_x--Z_c; dwv Z_b--Z_w;
+ef s="E": pickup pensquare scaled fP; dw Z_z--Z_c--Z_r--Z_n; dw Z_m--Z_o;
+ef s="G": cdw sbp(.06,.97)circ_O; dwh bot Z_y-- bot Z_v;
+ef s="J": cdw Z_m..(hP,.4aH){down}..{right}Z_x{right}..{up}(fW,.4aH)..Z_t;
+ef s="K": cdw Z_b--Z_w; cdw .35[.45[Z_b,Z_w],Z_u]--Z_e; cdw .35[Z_b,Z_w]--Z_u;
+ef s="L": dwh Z_d--Z_a; dwv Z_b--Z_w;
+ef s="M": dwv Z_b--Z_w; dwvs(1.14)Z_w--Z_x--Z_t; dwv Z_t--Z_e;
+ef s="Q": dw circ_O; dw (.6aW,.4aH)--Z_e;
+ef s="R": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
+ cdw Z_e{up}..{left}(hW,.44aH);
+ef s="T": dwh Z_q--Z_u; dwv .5[Z_q,Z_u]--Z_g;
+ef s="U": cdw Z_w..Z_m{down}..{right}Z_x{right}..{up}Z_o..Z_t;
+ef s="V": dwvs(1.2)Z_w--Z_g--Z_t;
+ef s="W": dwvs(1.08)Z_w--(aW/4,0)--Z_f--Z_l--Z_t;
+ef s="X": dwvs(1.4)Z_w..Z_e; dwvs(1.4) Z_b..Z_t;
+ef s="Y": dwvs(1.2)Z_w--Z_y--Z_t; dwv Z_y--Z_g;
+ef s="Z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
+ef s="a": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_e--Z_t;
+ef s="b": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_b--(hP,1.3aH)
+ef s="c": cdw sbp(.06,.94)Z_o..Z_s..Z_m..Z_x..cycle;
+ef s="d": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_e--(fW,1.3aH);
+ef s="e": cdw sbp(0,.92)Z_o..Z_s..Z_m..Z_x..cycle; dw Z_o--Z_m;
+ef s="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z_h--Z_v;
+ef s="g": dw circ_Oa; dw sbp(0,.5)circ_Oh shifted (0,-.5fH); cdw (fW,.7aH)--(fW,-qH);
+ef s="h": cdw Z_b..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z_e; dwv (hP,.3aH)--Z_w;
+ef s="i": dwv Z_g--(hW,.7aH); ppcs 1.4fP; dw Z_s;
+ef s="j": cdw (fW,.7aH)--Z_z..(aW/4,-.66fP)..Z_c; ppcs 1.4fP; dw Z_n;
+ef s="k": dwv Z_b--(hP,1.3fH); cdw .5[Z_b,Z_w]--Z_e; cdw .5[Z_b,Z_w]--Z_u;
+ef s="m": cdw Z_b..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z_g;
+ cdw (hW,.6aH){up}..(.7aW,fH)..{down}(fW,.6aH)..Z_e; dwv (hP,.3aH)--Z_w;
+ef s="n": cdw Z_b{up}..(hW,.8fH)..{down}Z_o..Z_e; dwv Z_b--(hP,.8aH);
+ef s="o": dw Z_x..Z_o..Z_s..Z_m..cycle;
+ef s="p": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_w--(hP,-.3aH);
+ef s="q": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_t--(fW,-.3aH);
+ef s="r": cdw (sbp(.33,.72)Z_x..Z_o..Z_s..Z_m..cycle) shifted(0,-hP); dwv Z_b--Z_w;
+ef s="s": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ef s="t": dwv Z_g--Z_f; dwh (0,.66aH)--(aW,.66aH);
+ef s="u": cdw Z_w..(hP,.55aH){down}..Z_x..(fW,.55aH){up}..Z_t; dwv Z_t--Z_e;
+ef s="v": dwv Z_w--Z_g--Z_t;
+ef s="w": dwv Z_w--(aW/4,0)--Z_f--Z_l--Z_t;
+ef s="x": dwvs(1.4)Z_w--Z_e; dwvs(1.4) Z_t--Z_b;
+ef s="y": dwvs(1.4)(Z_w--Z_y) shifted (0,-.3aH); dwvs(1.4)(Z_t--Z_b) shifted (0,-.3aH);
+ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
+ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle;
+ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP);
+ef s="5": dwh Z_q--Z_u; dwv Z_r--(hP,.55fH);
+ cdw (qP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH);
+ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f;
+ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0);
+ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle;
+ef s="9": dw (Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z_g;
+ef s="-": dwh Z_m--Z_o;
+ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o;
else:
fi
endgroup
@@ -1498,73 +1299,55 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def warning_bond(expr a)=
if addA[a]=0:
- warning("A"&decimal(a)&" ( "&fsl(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
+ warning("A"&decimal(a)&" ( "&fsl(8)(strD[numS[a]])&") has"&fdr(2)(bond_cntA)&" 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
+vardef erase_brace(expr s)=
+ sS:="";
+ if (length(s)>=4)and(s<>"COOH"):
+ for i=1 upto length(s):
+ sC:=subc(i,s);
+ if (sC<>"{")and(sC<>"}")and(sC<>"_")and(sC<>"^")and(sC<>"+")and(sC<>"-"): sS:=sS&sC; fi
endfor
- temp_s
- else: ATOM
+ sS
+ else: s
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
+vardef erase_space(expr t)=
+ sS:=""; for i=1 upto length(t): sC:=subc(i,t); if sC=" ": sS:=sS&"_"; else: sS:=sS&sC; fi endfor
+ sS
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;
+ 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;
+ knownA:=bond_cntA:=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
+ bond_num[j]:=bond_type(lineB[j]);
+ if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[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;
+ Bcnt[i]:=bond_cntA;
+ if ((nS=0)or(nS=(C-nE)))and(bond_cntA<4):
+ hideH[i]:=4-bond_cntA; 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
+ if nS=0: if bond_cntA>4: warning_bond(i) fi
+ ef nS=(O-nE): if bond_cntA<>2: warning_bond(i) fi
+ ef nS=(N-nE): if (bond_cntA<>3)and(bond_cntA<>5): warning_bond(i) fi
+ ef nS=(S-nE): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warning_bond(i) fi
+ ef nS=(H-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(OH-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(COOH-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(NH2-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(CN-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(P-nE): if bond_cntA<>5: warning_bond(i) fi
+ ef nS=(C-nE): if bond_cntA>4: warning_bond(i) fi
+ ef nS=(F-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(Cl-nE): if bond_cntA<>1: warning_bond(i) fi
+ ef nS=(Br-nE): if bond_cntA<>1: warning_bond(i) fi
fi
for j=1 upto tbl_group_end:
if strD[nS]=tbl_atom_str[j]:
@@ -1590,18 +1373,13 @@
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
+ cal_MW:=substring(0,8) of decimal(num_MW); cal_MI:=substring(0,10) of decimal(num_MI);
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):
+ message "["&decimal(fig_num)&"]:"&inf_EN;
+ if (f=1)or(f=2): file_output:=jobname&"-info.aux"; ef f=3: file_output:=jobname&"-data.aux"; fi
+ if (fig_num=1)and(f=2):
printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ;
fi
%--------------------------------------------------------------------------------------
@@ -1608,54 +1386,40 @@
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
+ %---------------------------------------------------------------------------------
+ if tag[i]="J": & jobname ef tag[i]="C": & decimal(fig_num)
+ ef tag[i]="mw": & cal_MW ef tag[i]="fm": & cal_FM
+ ef tag[i]="mi": & cal_MI ef tag[i]="mc": & mc
+ 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]="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
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&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
+ message "["&decimal(fig_num)&"]:"&inf_EN;
+ if f=1: file_output:="temp-report.aux"; else: file_output:=jobname&"-report.txt"; fi
printf "===========================================================================";
- printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN&" / file = "& file_name_input;
+ printf " No."&fdr(4)(fig_num)&" / Name = "& inf_EN&" / file = "& file_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);
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&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_chgB)&" / {}:X ="&fdr(3)(cnt_chgA)&
+ " / '() ="&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]);
@@ -1668,8 +1432,8 @@
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])&
+ " ("&fdr(10)(round(xpart(posA[i])/blen))&" , "&
+ fdr(10)(round(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
@@ -1679,8 +1443,8 @@
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))&")";
+ " ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))&
+ " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")";
endfor
printf "---------------------------------------------------------------------------";
printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
@@ -1704,18 +1468,13 @@
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";
+ message "["&decimal(fig_num)&"]:"&inf_EN;
+ file_output:=jobname&"-"&fit_zero(fig_num)&"-"&erase_space(inf_EN)&".mol";
%-V2000---------------------------------------------------------------------------------------
if n=1:
- printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf "";
+ printf ""; printf " -MCFtoMOL- "&fsl(20)(info_s[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)&" "&
@@ -1722,15 +1481,14 @@
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";
+ 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 ""; printf " -MCFtoMOL- "&fsl(20)(info_s[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";
@@ -1753,40 +1511,33 @@
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
+ message "["&decimal(fig_num)&"]:"&inf_EN;
+ file_output:="temp-mc.aux";
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&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 fit_zero(expr n)= if n<=9: "00" ef n<=99: "0" else: "" fi &decimal(n) enddef;
+vardef bond_type(expr n)= if (n>=dl)and(n<=dm_):2 ef n=tm:3 ef n=0: 0 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)=
+vardef STa(expr s,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;
+ strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=s;
+ 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)=
+vardef STb(expr s)(text t)=
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:
+ strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
+ for list=t:
tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start;
endfor
@@ -1793,8 +1544,7 @@
parts_cnt
enddef;
%=================================================================================================
-parts_int:=parts_emi_start;
-parts_cnt:=parts_emb_start;
+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);
@@ -1825,13 +1575,10 @@
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;
+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
+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
@@ -1841,8 +1588,7 @@
![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));
+!?:='(!,/_); !?!:='(!,/_,!); 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);
@@ -1891,133 +1637,95 @@
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 ";
+ save mc_char,err_cnt,char_cnt,f_depth,cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s,
+ cnt_brk_e,cmm_adr;
+ string err_str[],err_type[];
+ numeric mc_char[],err_adr[],err_code[],cmm_adr[];
+ err_cnt:=char_cnt:=code_cnt:=f_depth:=cnt_cmm:=cnt_chgA:=cnt_chgB:=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
+ for i=1 upto length(s):
+ tempc:=subc(i,s); if tempc<>" ": char_cnt:=char_cnt+1; mc_char[char_cnt]:=ASCII(tempc); 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 if nB<>a_cmm: proc_err(8,nA) fi % a # x
+ 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 if nB= a_cmm: proc_err(7,nA) fi % x = x
+ ef nC=a_cln: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x : x
+ ef nC=a_amk: cnt_at:=cnt_at+1;
+ if nD= a_cmm: proc_err(7,nA) fi if nB<>a_cmm: proc_err(8,nA) fi % a @ x
+ ef nC=a_and: cnt_and:=cnt_and+1;
+ if nD= a_cmm: proc_err(7,nA) fi if nB<>a_cmm: proc_err(8,nA) fi % a & x
+ ef nC=a_gtn: cnt_gtn:=cnt_gtn+1;
+ ef nC=a_ltn: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x > x
+ ef nC=a_tld: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ~ x
+ ef nC=a_hat: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ^ x
+ ef nC=a_bqt: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ` 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
- 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)
+ 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 cnt_brc_s:=cnt_brc_s+1; f_depth:=1; % { x
+ ef nC=a_brc_e: if nD= a_cmm: proc_err(7,nA) fi cnt_brc_e:=cnt_brc_e+1; f_depth:=0; % } x
+ if nD=a_cln: cnt_chgA:=cnt_chgA+1; ef nD=a_equ: cnt_chgB:=cnt_chgB+1; fi
+ ef nC=a_brk_s: if nD= a_cmm: proc_err(7,nA) fi cnt_brk_s:=cnt_brk_s+1; f_depth:=1; % [ x
+ ef nC=a_brk_e: if nB= a_cmm: proc_err(7,nA) fi cnt_brk_e:=cnt_brk_e+1; f_depth:=0; % x ]
+ 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
+def proc_err(expr e,n)= err_cnt:=err_cnt+1; err_adr[err_cnt]:=n; err_code[err_cnt]:=e;
+ if e<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring(n-3,n+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;
+ save f_mcf,f_line,unit_row,unit_cnt,line_s,row_cnt,semic_cnt,info_cnt,order,min_n,key_cnt,info_s, sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,at_semic,
+ at_colon,at_equal,at_less,at_greater,at_n,sort_all,key_s,sort_s;
+ string line_s[][],sort_s[],sort_all[],key_s[],filter_tag[],filter_var[],info_s[];
+ numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[],at_semic[];
+ unit_row:=f_mcf:=mc_row:=info_cnt:=key_cnt:=filter_cnt:=0; unit_cnt:=1;
+ file_input:=default_data_file; file_output:=default_temp_file;
%-----------------------------------------------------------------------------------------------
- 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);
+ 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;
@@ -2027,93 +1735,66 @@
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;
+ sT:=substring(0,sign_at-at_n) of list; sV:=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;
+ if sT="f": if scan_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
+ ef sT="o": if scan_char(".",sV,0,1)=0: file_output:=sV&".aux"; else: file_output:=sV; fi
+ ef sT="s": key_cnt:=key_cnt+1; key_s[key_cnt]:=sV;
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;
+ filter_cnt:=filter_cnt+1; filter_tag[filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n;
+ if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV);
+ else: filter_var[filter_cnt]:=sV;
fi
fi
endfor
%-----------------------------------------------------------------------------------------------
forever:
- temps:=readfrom file_name_input; exitif temps=EOF;
+ temps:=readfrom file_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;
+ unit_row:=unit_row+1; line_s[unit_cnt][unit_row]:=temps;
+ if (substring(0,2) of temps)="+-":
+ 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];
- %-------------------------------------------------------------------------------------
+ nA:=scan_char(":",info_s[i],0,1);
+ sT:=substring(0,nA-1) of info_s[i]; sV:=substring(nA,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
+ if key_s[j]=sT: if is_num(sV)=1: sort_s[j]:=fix_num(sV); else: sort_s[j]:=sV; fi fi
endfor
- %-------------------------------------------------------------------------------------
for j=1 upto filter_cnt:
- if filter_tag[j]=tag_s:
+ if filter_tag[j]=sT:
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;
+ if (filter_sign[j]>=3)and(is_num(sV)=1): temps:=fix_num(sV); else: temps:=sV; fi
+ if filter_sign[j]=1: if not(temps= filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=2: if not(temps<>filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=3: if not(temps< filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=4: if not(temps> filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=5: if not(temps<=filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi
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]);
+ 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)<>"%"):
+ info_cnt:=0; if filter_n=1: unit_cnt:=unit_cnt+1; fi
+ ef subc(1,temps)="+": f_mcf:=1; mc_row:=1;
+ ef 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:
+ semic_cnt:=split_semic(temps);
+ for i=1 upto semic_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;
+ if i<=semic_cnt: info_s[info_cnt]:=substring(at_semic[i-1],at_semic[i]-1) of temps;
+ else: info_s[info_cnt]:=substring(at_semic[semic_cnt],length(temps)) of temps;
fi
endfor
fi
@@ -2122,59 +1803,42 @@
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 i=1 upto unit_cnt: temps:="~";
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
+ if order[j]=0: if sort_all[j]<temps: temps:=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
+ for j=1 upto 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
+ for i=1 upto unit_cnt: for j=1 upto row_cnt[i]: printf line_s[i][j]; endfor endfor
fi
- closefrom file_name_input; closefrom file_name_output;
+ closefrom file_input; closefrom file_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
+ if length(s)<n: sS:=s&substring(0,n-length(s)) of blanks;
+ ef length(s)>n: sS:=substring(0,n) of s; fi sS
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
+ sS:=s; nN:=scan_char(".",sS,0,1);
+ if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:=" 0"&sS;
+ ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS; fi sS
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
+ if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi endfor nN
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
+vardef split_semic(expr s)=
+ nN:=at_semic[0]:=0;
+ for i=1 upto length(s): if subc(i,s)=";": nN:=nN+1; at_semic[nN]:=i; fi endfor nN
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.01.17
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.02.20
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -358,7 +358,7 @@
Cat:biological;EN:Riboflavin;MW:376.37;EXA:1
+
<30,Ph,{3,9}=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_,
- @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH
+ @10,\`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH
+------------------------------------------------------------------------------
Cat:biological;EN:Resveratrol;MW:228.24;EXA:1
+
@@ -925,10 +925,10 @@
+------------------------------------------------------------------------------
Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1
+
-<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,|,-8=?6,{2,4}=dl,{1,4}:/OH,
- #1, at -2,\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
- */_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
- 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&$8,
+<30,Ph,6:/_^30,5:/OH,-6=?5,-3:O,-8=?6,{-2,-4}=dl,{-1,-4}:/OH,
+ #1, at -2,\,NH,60,-60,60~dl,60,60~dl,-60,
+ 60,-60,60,60,-60,60,-53,66,-53~dl,66`1.2,O,##,&$8,
+ ||,{9,15}://O,16:/_,{20,24^30}:*/_,{21,23}:/*OH,{8^60,22,26^30}:/*_,
-4:/*O!, at -6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N!
+------------------------------------------------------------------------------
%==============================================================================
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,20 +1,21 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format by Akira Yamaji 2022.01.22
+% Molecular Coding Format by Akira Yamaji 2022.02.20
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %%% it must be version 4.79
-message "* mcf_exa_soc 2022.01.22";
+input mcf2graph; %%% it must be version 4.80
+message "* mcf_exa_soc 2022.02.20";
message "";
%------------------------------------------------------------------------------
%%%%sw_frame:=Outside;
%%%%sw_numbering:=Bond;
%%%%sw_numbering:=Atom;
+%%%%sw_frame:=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));)
+%ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));)
%------------------------------------------------------------------------------
-%sw_output:=Font+Info;
+%sw_output:=Fig+Info;
%ext(defaultfont:=mpfont; defaultscale:=.3;
%label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
%------------------------------------------------------------------------------
@@ -28,7 +29,7 @@
%%%% 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("f:temp","v+:*") % use query output 'temp.mcf'
%%%% 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
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 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.01.22
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.02.20
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.79
+% ** mcf2graph.mf must be version 4.80
% ** use mcf_data_base.mcf
% ** typeset by LuaLaTeX(luamplib)
\documentclass{article}
@@ -47,7 +47,7 @@
\newcount \t at num%
\font\labelM=cmtt8 at 6pt\relax%
%-------------------------------------------------------------------------
-\f at num=0%
+\f at num=1%
\t at num=0%
\unitlength=0.01mm%
\noindent%
@@ -79,7 +79,7 @@
\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%
+\ifnum\f at num=156 \CONT at false \fi%
\ifCONT@ \repeat%
%------------------------------------------------------------------------------
\end{document}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.01.22
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.02.20
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %% it must be version 4.79
+input mcf2graph; %% it must be version 4.80
% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2022.01.22"; message "";
+message "mcf_man_soc 2022.02.20"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -358,48 +358,48 @@
MC(<-30,!2,O,!2,N,!2)
endfigm
%***********************************************************************
-beginfigm("EN:change atom")
+beginfigm("EN:change atom",":<30,!5,2:O,{3:5}:N")
fsize:=(70mm,10mm);
msize:=(0.48,1);
- MCat(0,0.5)(<30,!5,2:O,{3:5}:N)
+ MCat(0,0.5)(scantokens(mc))
sw_numbering:=Atom;
- MCat(1,0.5)(<30,!5,2:O,{3:5}:N)
+ MCat(1,0.5)(scantokens(mc))
endfigm
%***********************************************************************
-beginfigm("EN:change atom brock address 1")
+beginfigm("EN:change atom brock address 1",":?6, at 4,\,|,?6,2:O")
fsize:=(70mm,14mm);
fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,|,?6,2:O)
+ MCat(0,.5)(scantokens(mc))
sw_numbering:=Atom;
msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
+ MCat(1,.5)(scantokens(mc))
endfigm
%***********************************************************************
-beginfigm("EN:change atom brock address 2")
+beginfigm("EN:change atom brock address 2",":?6, at 4,\,|,?6,||,2:N")
fsize:=(70mm,14mm);
fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,|,?6,||,2:N)
+ MCat(0,.5)(scantokens(mc))
sw_numbering:=Atom;
msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
+ MCat(1,.5)(scantokens(mc))
endfigm
%***********************************************************************
-beginfigm("EN:change atom absolute address")
+beginfigm("EN:change atom absolute address",":?6, at 4,\,?6,$2:N")
fsize:=(70mm,14mm);
fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,?6,$2:N)
+ MCat(0,.5)(scantokens(mc))
sw_numbering:=Atom;
msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
+ MCat(1,.5)(scantokens(mc))
endfigm
%***********************************************************************
-beginfigm("EN:change atom relative adress")
+beginfigm("EN:change atom relative adress",":?6, at 4,\,?6,-2:N")
fsize:=(70mm,14mm);
fmargin:=(3mm,1.5mm);
- MCat(0,.5)(?6, at 4,\,?6,-2:N)
+ MCat(0,.5)(scantokens(mc))
sw_numbering:=Atom;
msize:=(1,.88);
- MCat(1,.5)(?6, at 4,\,?6)
+ MCat(1,.5)(scantokens(mc))
endfigm
%***********************************************************************
beginfigm("EN:Charged atom")
@@ -770,11 +770,11 @@
)
endfigm
%***********************************************************************
-beginfigm("EN:offset_thickness")
+beginfigm("EN:offset_thickness",":<30,Ph")
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)
+ offset_thickness:=0.0pt; MCat(0.1,0.5)(scantokens(mc))
+ offset_thickness:=0.2pt; MCat(0.55,0.5)(scantokens(mc))
+ offset_thickness:=0.5pt; MCat(1,0.5)(scantokens(mc))
ext(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.0pt",(0,1bp));
label.urt("0.2pt",(0.36w,1bp));
@@ -782,14 +782,11 @@
)
endfigm
%***********************************************************************
-beginfigm("EN:offset_bond_gap")
+beginfigm("EN:offset_bond_gap",":<30,Ph")
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)
+ offset_bond_gap:=0.0pt; MCat(0.1, 0.5)(scantokens(mc))
+ offset_bond_gap:=0.3pt; MCat(0.55,0.5)(scantokens(mc)) %<<== default
+ offset_bond_gap:=1.0pt; MCat(1, 0.5)(scantokens(mc))
ext(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.0pt",(0,1bp));
label.urt("0.3pt",(0.36w,1bp));
@@ -799,12 +796,9 @@
%***********************************************************************
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)
+ offset_atom:=0.0pt; MCat(0.1, .5)(<30,?6,3:O)
+ offset_atom:=0.8pt; MCat(.55, .5)(<30,?6,3:O) %<<== default
+ 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));
@@ -814,12 +808,9 @@
%***********************************************************************
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:*/_)
+ offset_wedge:=0.0pt; MCat(0.1,0.5)(<30,?6,5:*/_)
+ offset_wedge:=0.4pt; MCat(0.55,0.5)(<30,?6,5:*/_) %<<== default
+ 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));
@@ -830,12 +821,9 @@
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
+ 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));
@@ -845,12 +833,9 @@
%***********************************************************************
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)
+ ratio_thickness_bond:=0.005; MCat(0.1,0.5)(<30,Ph)
+ ratio_thickness_bond:=0.015; MCat(.55,0.5)(<30,Ph) %<<== default
+ 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));
@@ -860,12 +845,9 @@
%***********************************************************************
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)
+ ratio_char_bond:=1.0; MCat(0, .5)(<30,?6,6:O,3:NH)
+ ratio_char_bond:=1.5; MCat(.5, .5)(<30,?6,6:O,3:NH) %<<== default
+ 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));
@@ -875,12 +857,9 @@
%***********************************************************************
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)
+ ratio_bondgap_bond:=0.10; MCat(0.1, .5)(<30,Ph)
+ ratio_bondgap_bond:=0.15; MCat(.55, .5)(<30,Ph) %<<== default
+ 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));
@@ -890,12 +869,9 @@
%***********************************************************************
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)
+ ratio_atom_bond:=0.25; MCat(0.1, .5)(<30,?6,3:O)
+ ratio_atom_bond:=0.33; MCat(.55, .5)(<30,?6,3:O) %<<== default
+ 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));
@@ -905,12 +881,9 @@
%***********************************************************************
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:*/_)
+ ratio_wedge_bond:=0.1; MCat(0.05,.5)(?6,4:*/_)
+ ratio_wedge_bond:=0.12; MCat(.55, .5)(?6,4:*/_) %<<== default
+ 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));
@@ -918,15 +891,12 @@
)
endfigm
%***********************************************************************
-beginfigm("EN:ratio_atomgap_atom")
+beginfigm("EN:ratio_atomgap_atom",":<30,!2`0.5,2:O")
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)
+ ratio_atomgap_atom:=0.00; MCat(0, .5)(scantokens(mc))
+ ratio_atomgap_atom:=0.050; MCat(.5,.5)(scantokens(mc)) %<<== default
+ ratio_atomgap_atom:=0.12; MCat(1, .5)(scantokens(mc))
ext(defaultscale:=0.75; labeloffset:=1bp;
label.urt("0.00",(0.05w,1bp));
label.urt("0.05",(0.45w,1bp));
@@ -936,12 +906,9 @@
%***********************************************************************
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:/!)
+ ratio_chain_ring:= 0.4; MCat(0.05,.5)(<30,?6,4:/!)
+ ratio_chain_ring:= 0.66; MCat(.45, .5)(<30,?6,4:/!) %<<== default
+ 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));
@@ -949,14 +916,11 @@
)
endfigm
%***********************************************************************
-beginfigm("EN:ratio_hashgap_bond")
+beginfigm("EN:ratio_hashgap_bond",":<30,!2,2:/*_`1.5")
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)
+ ratio_hashgap_bond:=0.06; MCat(0.08,.5)(scantokens(mc))
+ ratio_hashgap_bond:=0.12; MCat( .55,.5)(scantokens(mc)) %<<== default
+ ratio_hashgap_bond:=0.20; MCat(1, .5)(scantokens(mc))
ext(defaultscale:=0.6; labeloffset:=1bp;
label.urt("0.06",(0,1bp));
label.urt("0.12",(0.4w,1bp));
@@ -994,25 +958,25 @@
MCat(.8,.7)(Ph)
endfigm
%***********************************************************************
-beginfigm("EN:Switwch Expand")
+beginfigm("EN:Switwch Expand",":<30,Ph,4:/COOH,3:/NH2")
fsize:=(60mm,20mm);
- MCat(0, .5)(<30,Ph,4:/COOH,3:/NH2)
+ MCat(0, .5)(scantokens(mc))
sw_expand:=1;
- MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
+ MCat(1, .5)(scantokens(mc))
endfigm
%***********************************************************************
-beginfigm("EN:Switwch abbreviate group")
+beginfigm("EN:Switwch abbreviate group",":<30,Ph,4:/Cl,3:/F")
fsize:=(60mm,12mm);
- MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
+ MCat(.15, .5)(scantokens(mc))
sw_abbreviate:=Group;
- MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
+ MCat(.85, .5)(scantokens(mc))
endfigm
%***********************************************************************
-beginfigm("EN:Switwch abbreviate bondtype")
+beginfigm("EN:Switwch abbreviate bondtype",":<30,Ph,4:/Cl,3:/F")
fsize:=(60mm,12mm);
- MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
+ MCat(.15, .5)(scantokens(mc))
sw_abbreviate:=Bond;
- MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
+ MCat(.85, .5)(scantokens(mc))
endfigm
%***********************************************************************
beginfigm("EN:Switwch font frame 1")
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 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2022.01.22
+% Molecular Coding Format manual by Akira Yamaji 2022.02.13
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
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 2022-02-20 21:13:18 UTC (rev 62100)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-02-20 21:13:58 UTC (rev 62101)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.01.22
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.02.20
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mp must be version 4.79
+% ** mcf2graph.mp must be version 4.80
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
@@ -50,17 +50,13 @@
\begin{verbatim}
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));)
+ 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));)
endfigm;
\end{verbatim}
%----------------------------------------------------------------------------
@@ -67,18 +63,13 @@
\begin{mplibcode}
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));
- )
+ 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));)
endfigm;
\end{mplibcode}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -93,9 +84,11 @@
": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ")
%---------------------------------------------------------------------
- fsize:=(140mm,30mm); if check(mc)=0: MCat(0,0.5)(scantokens(mc)) fi
- sw_numbering:=Atom; if check(mc)=0: MCat(0.6,0.5)(scantokens(mc)) fi
- sw_numbering:=Bond; if check(mc)=0: MCat(1,0.5)(scantokens(mc)) fi
+ fsize:=(140mm,30mm);
+ if check(mc)=0: MCat(0,0.5)(scantokens(mc))
+ sw_numbering:=Atom; MCat(0.6,0.5)(scantokens(mc))
+ sw_numbering:=Bond; MCat(1,0.5)(scantokens(mc))
+ fi
endfigm
\end{verbatim}
%----------------------------------------------------------------------------
@@ -107,9 +100,11 @@
": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ")
%---------------------------------------------------------------------
- fsize:=(140mm,30mm); if check(mc)=0: MCat(0,0.5)(scantokens(mc)) fi
- sw_numbering:=Atom; if check(mc)=0: MCat(0.6,0.5)(scantokens(mc)) fi
- sw_numbering:=Bond; if check(mc)=0: MCat(1,0.5)(scantokens(mc)) fi
+ fsize:=(140mm,30mm);
+ if check(mc)=0: MCat(0,0.5)(scantokens(mc))
+ sw_numbering:=Atom; MCat(0.6,0.5)(scantokens(mc))
+ sw_numbering:=Bond; MCat(1,0.5)(scantokens(mc))
+ fi
endfigm
\end{mplibcode}
%----------------------------------------------------------------------------
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