texlive[57116] Master/texmf-dist: mcf2graph (12dec20)
commits+karl at tug.org
commits+karl at tug.org
Sat Dec 12 23:12:12 CET 2020
Revision: 57116
http://tug.org/svn/texlive?view=revision&revision=57116
Author: karl
Date: 2020-12-12 23:12:12 +0100 (Sat, 12 Dec 2020)
Log Message:
-----------
mcf2graph (12dec20)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
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
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,6 +1,10 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2020-11-03
+ Changelog of mcf2graph software package by Akira Yamaji 2020-12-12
*******************************************************************************
+[ver. 4.54 / 2022-12-12]
+ -fix bug in report output
+ -update MCF manual,example
+
[ver. 4.53 / 2020-11-03]
-improve inline definition
-update MCF manual(add index),example
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.53 2020-11-03
+ version : 4.54 2020-12-12
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,7 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2020.11.03
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2020.12.12
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.53 or later
+input mcf2graph.mf; %%% it must be version 4.54 or later
+message "mcf_exa_soc 2020.12.12";
+message "";
%-------------------------------------------------------------------------
fsize:=(33mm,24mm);
max_blength:=4.5mm;
@@ -50,14 +52,14 @@
endfont
%***************************************************************************
beginfont("EN:Oxine-Copper","MW:351.852")
- MC(Ph,4:N,5=Ph,-4:\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,
+ MC(Ph,4:N,5=Ph,-4:\,O,-60,<90,Cu,-90,O,60,
+ |,Ph,5=Ph,10:N,||,
4:@,12~vf:#,23:@,12~vf:#)
endfont
%***************************************************************************
beginfont("EN:Tetraconazole","MW:372.145")
MC(<-6,
- ?5,{2,5}=dl,{1,2,4}:N,4:\,!3,O,!,/F^35,/F^-35,!,CF2,
- 7:\,|,Ph,{4,6}:/Cl)
+ ?5,{2,5}=dl,{1,2,4}:N,4:\,!3,O,!,/F^35,/F^-35,!,CF2,7:\,|,Ph,{4,6}:/Cl)
endfont
%***************************************************************************
beginfont("EN:Endosulfan","MW:406.904");
@@ -130,7 +132,7 @@
4:*\^15,NH,!,//O,!,*/NH2,!,Ph)
endfont
%***************************************************************************
-beginfont("EN:Cefalonium","MW:458.5107")
+beginfont("EN:Cefalonium","MW:459.5107")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
3^45:/*H,1://O^15,5:/*COOH,
4:*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S,
@@ -144,7 +146,7 @@
6:\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N)
endfont
%***************************************************************************
-beginfont("EN:Cefquinome","MW:627.6903")
+beginfont("EN:Cefquinome","MW:529.6")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
3^45:/*H,1://O^15,5:/*COOH,
4:*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2,
@@ -222,8 +224,8 @@
%***************************************************************************
beginfont("EN:Spiramycin","MW:843.1")
MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
- {12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt,
- -6:\*,O,!~wb,?6`.7,-5:O,-3:/*N!_,-4:*/_,
+ {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt,
+ -6:\*^-30,O,!~wb,?6`.7,-5:O,-3:/*N!_,-4:*/_,
7:\*,O,0~wb,?6`.7,-5:O,-2:*/N!_,-1:/*OH,-4:*/_,
-3:\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,
8:\*,!,!!,O)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,7 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2020.11.03
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2020.12.12
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.53 or later
+input mcf2graph.mf; %% it must be version 4.54 or later
+message "mcf_man_soc 2020.12.12"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
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 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2020.11.03
+% Molecular Coding Format manual by Akira Yamaji 2020.12.12
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -593,10 +593,9 @@
%-----------------------------------------------------------------------------
\subsubsection{Multi rotate angle}
\begin{verbatim}
- >'(90,-90,...) :rotate 90,-90,...
+ >'(90,-90,...) : rotate 90,-90,...
- <30,!6,
- 6>'(90,-90,90,-90,90):/!5
+ <30,!6,6>'(90,-90,90,-90,90):/!5
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -1549,7 +1548,7 @@
\begin{verbatim}
------------------------------------------------------------------
Molecular name = Nicotine
- Warnings = 0 / Expanded command = 40
+ Warnings = 0 / Command count= 40
Width * Height = 49.57332 * 41.37605
Shift width * height = 0 * -9.07253
Bond length = 12.75589 Atom size = 5.38914
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 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2020.11.03
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2020.12.12
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.53 or later
+%%% mcf2graph.mf it must be version 4.54 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2020-12-12 00:47:53 UTC (rev 57115)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2020-12-12 22:12:12 UTC (rev 57116)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.53 Copyright (c) 2013-2020 Akira Yamaji
+% mcf2graph ver 4.54 Copyright (c) 2013-2020 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,
@@ -38,20 +38,25 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
message "---------------------------------------------";
-message "This is mcf2graph ver 4.53 2020.11";
+message "This is mcf2graph ver 4.54 2020.12";
message "---------------------------------------------";
%-------------------------------------------------------------------------------------------------
-newinternal com,par,nA,nB,nC,nD,nE,nF,nP;
+newinternal cntA,cntB,cntM,minX,minY,sftX,sftY,com,par,nA,nB,nC,nD,nE,nF,nN,nP,nU,nP,nL,nR,nS,nW,
+ xpos,ypos;
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[],andA[],and_rot[],chargeA[],
- com_group[][],par_group[][],cnt_group[],colorA[],colorB[];
-string save_str[],tbl_atom_str[],strD[],tag[],mpc_name[],out_file_name,out_file_aux,
- out_file_rep,out_file_mpc,aux_delimiter,atomfont,save_atomfont,save_defaultfont;
-pair save_pair[],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe;
-picture mol_stru[],save_picture,temp_picture;
+ com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],
+ lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[];
+string info[],save_str[],tbl_atom_str[],strD[],tag[],mpc_name[],out_file_name,out_file_aux,
+ out_file_rep,out_file_mpc,aux_delimiter,atomfont,save_atomfont,save_defaultfont,temp_c,
+ s_tag,s_var,cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
+ 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,
+ temp_p;
+picture mol_stru[],atom_picture,save_picture,temp_picture;
path arrow_path,dottedline_path,line_path,arrow_head;
%-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_ext_all:=0;
+char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_ext_all:=0;
sw_numberA:=sw_numberB:=sw_aux_out:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=0;
sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow:=0;
numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095;
@@ -181,12 +186,13 @@
ext_defaultline:=0.5bp;
lonepairdiam:=lonepairspace:=circlediam:=circlepen:=0;
%==================================================================================================
-parts_emb_start:=500; % 500 => 2499 for embedded parts (max 2000)
-parts_usr_start:=2500; % 2500 => 2999 for user parts (max 500)
-parts_int_start:=3000; % 3000 => 4000 for internal parts (max 1000)
+parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900)
+parts_emi_start:=1900; % 1901 => 2000 for embedded internal parts (max 100)
+parts_usr_start:=2000; % 2001 => 3000 for user parts (max 1000)
+parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000)
%--------------------------------------------------------------------------------------------------
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
-def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_dl,_tmp_line,
+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,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric,
_jump_at,_connect_at,_set_and,_chg_charge,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
@@ -207,8 +213,11 @@
%--------------------------------------------------------------------------------------------------
def ]]]=] ] ] enddef;
vardef iif(expr a,b,c)=if a: b else: c fi enddef;
-vardef pic_c(expr i,s)= substring(i,i+1) of s enddef;
-vardef sfB(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
+vardef subc(expr i,s)= substring(i,i+1) 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;
%--------------------------------------------------------------------------------------------------
def init_par(text t)=
nA:=nB:=nC:=0;
@@ -242,14 +251,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfont(text s)=
begingroup
- save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,blen,ext,add,
- cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,wdM,htM,
- inf_NO,inf_EN,inf_JN,inf_MW,inf_MI,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,
- posA,posM,lineB,sB,eB,angB,angA,wdA,dxA,lenB,ang_br,info;
- numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[];
- pair posA[],posM[][];
- string info[],sumA,s_tag,s_var,cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
- inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
+ save f_beginchar,f_ext,blen,ext,add,ang_br;
%------------------------------------------------------------------------------------------------
def ext=ext_to_font enddef;
def add=add_to_molecule enddef;
@@ -257,6 +259,9 @@
inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:="-";
cal_MW:=cal_MW_str:=cal_MI:=cal_MI_str:=cal_FM:="";
%------------------------------------------------------------------------------------------------
+ parts_cnt:=parts_usr_start;
+ parts_int:=parts_int_start;
+ %------------------------------------------------------------------------------------------------
char_num:=char_num+1;
store_par(parameter_list);
for i:=1 upto max_inf_num: info[i]:=":"; endfor
@@ -264,7 +269,7 @@
for list=s: inf_num:=inf_num+1; info[inf_num]:=list; endfor
%------------------------------------------------------------------------------------------------
for j=1 upto inf_num:
- nA:=0; for i=0 upto length(info[j]): if pic_c(i,info[j])=":": nA:=i; fi exitif nA>0; endfor
+ nA:=0; for i=0 upto length(info[j]): if subc(i,info[j])=":": nA:=i; fi exitif nA>0; endfor
if nA>0:
s_tag:=substring (0,nA) of info[j];
s_var:=substring (nA+1,length(info[j])) of info[j];
@@ -310,11 +315,15 @@
restore_par(parameter_list);
endgroup;
if proc_end=1: scantokens("bye"); fi
+ %-----------------------------------------------------------------------------------------------
+%% message "parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start);
+%% message "parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
+ %-----------------------------------------------------------------------------------------------
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
save /,//,/*,*/,**,*/*,~,^,',`,``,<,>,&,:,=,\,\\,*\,\*,*\*,@,#,@#,$,
- {,},|,||,|||,|=,=|,|<,>|,|:,:|,_,d,w,z,inside_def_MC;
+ {,},|,||,|||,|=,=|,|<,>|,|<<,>>|,:|,_,d,w,z,CP,CPe,CPx,inside_def_MC;
inside_def_MC:=1;
_:=Me; d:=db; w:=wf; z:=zf;
tertiarydef a=b == if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
@@ -332,18 +341,22 @@
def \ == @,0 enddef; def \\ == \~dm enddef;
def *\ == \~wf enddef; def \* == \~zf enddef; def *\* == \~wv enddef;
def | == (_com,_mark) enddef; def || == (_com,_moff) enddef; def ||| == (_com,_term) enddef;
- def |< == (_com,_len_s) enddef; def >| == (_com,_len_e) enddef;
- def |: == (_com,_len_ss) enddef; def :| == (_com,_len_ee) enddef;
+ def |< == (_com,_len_s) enddef; def >| == (_com,_len_e) enddef;
+ def |<< == (_com,_len_ss) enddef; def >>| == (_com,_len_ee) enddef;
def |=primary n == |<,(_chg_len,n) enddef; def =| == >| enddef;
+ def :| == (_com,_rest) enddef;
def /secondary n == if known n:: (_group_si,n) else:: _nop fi enddef;
def //secondary n == /n~dm enddef; def */secondary n == /n~wf enddef;
def /*secondary n == /n~zf enddef; def */*secondary n == /n~wv enddef;
def **secondary n == /n~nb enddef;
- vardef '(text TXT)== read_mcf(incr parts_usr)(|,TXT,(_com,_rest)); parts_usr enddef;
+ vardef '(text TXT)== read_mcf(incr parts_cnt)(|,``crR,TXT,:|); parts_cnt enddef;
+ def CP == com_par enddef;
+ def CPe == com_par_ex(0) enddef;
+ def CPx == com_par_ex(1) enddef;
enddef;
+%-------------------------------------------------------------------------------------------------
+vardef '(text TXT)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(TXT); parts_cnt enddef;
%=================================================================================================
-vardef '(text TXT)= read_mcf(incr parts_usr)(TXT); parts_usr enddef;
-%-------------------------------------------------------------------------------------------------
def read_mcf(expr n)(text TXT)=
begingroup
save list_cnt,nCP;
@@ -354,7 +367,7 @@
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(list_cnt);
+ if list==_nop:: message "unknown command in "AND decimal(n);
elseif list>=parts_emb_start::
for i==1 upto cntD[list]::
nCP:=nCP+1; comD[n][nCP]:=comD[list][i]; parD[n][nCP]:=parD[list][i];
@@ -365,7 +378,7 @@
str_cnt:=str_cnt+1; strD[str_cnt]:=list;
nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
fi
- else:: message "unknown command in "AND decimal(list_cnt);
+ else:: message "unknown command in "AND decimal(n);
fi
endfor
cntD[n]:=nCP;
@@ -373,7 +386,6 @@
enddef;
%-------------------------------------------------------------------------------------------------
vardef read_number(text TXT)=
- save nN;
parts_int:=parts_int+1;
nN:=0;
for list==TXT::
@@ -428,8 +440,10 @@
if a>=parts_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
else:: fuse_ring(a,b-?3+3)
fi
- elseif b==Ph1:: fuse_ring(a,6) CP(_dl,-2) CP(_dl,-4)
- elseif b==Ph2:: fuse_ring(a,6) CP(_dl,-1) CP(_dl,-3) CP(_dl,-5)
+ elseif b==Ph1:: fuse_ring(a,6) CP(_set_adr,-2) CP(_set_line,dl)
+ CP(_set_adr,-4) CP(_set_line,dl)
+ elseif 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)
elseif b==_jump_at:: CP(_jp_bond,a)
elseif b==_connect_at:: CP(_cyc_sB,a)
elseif comD[b][1]==_fuse::
@@ -470,7 +484,7 @@
def com_par(expr a,b)= nCP:=nCP+1; comD[parts_int][nCP]:=a; parD[parts_int][nCP]:=b; enddef;
%-------------------------------------------------------------------------------------------------
def com_par_ex(expr f)(expr c)(expr a,b)=
- if c>=parts_int_start::
+ 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
@@ -480,36 +494,30 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def puts(expr POS)(expr STR)=
- begingroup
- save pA,sA,bA;
- pair pA;
- string sA;
- picture bA;
- pA:=POS;
+ temp_p:=POS;
nB:=defaultscale*defaultsize;
nC:=0;
%------------------------------------------------------------------------------------------------
for i=0 upto length(STR)-1:
- sA:=pic_c(i,STR);
- if sw_label_emu=1:
- if sA="_": nC:=iif(nC=-0.5,0,-0.5);
- elseif sA="^": nC:=iif(nC= 0.5,0, 0.5);
+ temp_c:=subc(i,STR);
+ if sw_label_emu=1:
+ if temp_c="_": nC:=iif(nC=-0.5,0,-0.5);
+ elseif temp_c="^": nC:=iif(nC= 0.5,0, 0.5);
else:
if defaultfont="draw":
- draw_char(sA,pA+(0,nB*nC),nB,ratio_thickness_char*defaultscale*defaultsize,0);
- pA:=pA+(nB*tbl_char_wd[ASCII(sA)],0);
+ draw_char(temp_c,temp_p+(0,nB*nC),nB,ratio_thickness_char*defaultscale*defaultsize,0);
+ temp_p:=temp_p+(nB*tbl_char_wd[ASCII(temp_c)],0);
else:
- bA:=sA infont defaultfont scaled defaultscale;
- addto currentpicture also bA shifted (pA+(0,nB*nC));
- pA:=pA+(lrcorner bA-llcorner bA);
+ temp_picture:=temp_c infont defaultfont scaled defaultscale;
+ addto currentpicture also temp_picture shifted (temp_p+(0,nB*nC));
+ temp_p:=temp_p+(lrcorner temp_picture-llcorner temp_picture);
fi
fi
else:
- draw_char(sA,pA,nB,ratio_thickness_char*defaultscale*defaultsize,0);
- pA:=pA+(nB*tbl_char_wd[ASCII(sA)],0);
+ draw_char(temp_c,temp_p,nB,ratio_thickness_char*defaultscale*defaultsize,0);
+ temp_p:=temp_p+(nB*tbl_char_wd[ASCII(temp_c)],0);
fi
endfor
- endgroup;
enddef;
%==================================================================================================
def ext_setup=
@@ -600,8 +608,7 @@
enddef;
%--------------------------------------------------------------------------------------------------
vardef scan_picture(expr PIC,SD)=
- save save_pic,nA,nB,nC,nD,nE,nS,iw,erase_h,erase_v;
- picture save_pic;
+ save iw,erase_h,erase_v;
path erase_h,erase_v;
nD:=0.2bp;
if (SD=1)or(SD=3): nS:=-max_labelsize; nE:=max_labelsize; nB:=nD; nC:=-nD;
@@ -612,7 +619,7 @@
elseif (SD=3)or(SD=4):
erase_v:=unitsquare xscaled nD yscaled 2max_labelsize shifted (nC,-max_labelsize);
fi
- save_pic:=currentpicture;
+ temp_picture:=currentpicture;
currentpicture:=PIC;
erase fill unitsquare scaled nD shifted (-max_labelsize,-max_labelsize);
iw:=totalweight currentpicture;
@@ -627,7 +634,7 @@
else:
nA:=0;
fi
- currentpicture:=save_pic;
+ currentpicture:=temp_picture;
nA
enddef;
%--------------------------------------------------------------------------------------------------
@@ -638,41 +645,34 @@
%--------------------------------------------------------------------------------------------------
vardef circled_plus_add=
nA:=circlediam; nB:=circlepen;
- image(draw fullcircle scaled nA withpen pencircle scaled nB;
- draw (-.5nA,0)--(.5nA,0) withpen pencircle scaled nB;
- draw (0,-.5nA)--(0,.5nA) withpen pencircle scaled nB;
- )
+ 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 withpen pencircle scaled nB;
- draw (-.5nA,0)--(.5nA,0) withpen pencircle scaled nB;
- )
+ image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;)
enddef;
%--------------------------------------------------------------------
vardef lone_pair_add expr ANG=
- nA:=lonepairdiam; nB:=lonepairspace;
- image(draw (0,0) withpen pencircle scaled nA;
- draw ((0,nB) rotated ANG) withpen pencircle scaled nA;)
+ image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated ANG) wpcs lonepairdiam;)
enddef;
%--------------------------------------------------------------------------------------------------
vardef label_emu@#(expr OBJ,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp
- save oft,fx,fy,wds,sC,bA,pA,pB,pC,pD;
+ save oft,fx,fy,wds,sC,pA,pB,pC,pD;
pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt,pA,pB,pC,pD;
string sC;
- picture bA;
wds:=0;
%---------------------------------------------------------------
if string OBJ:
for i=0 upto length(OBJ)-1:
- sC:=pic_c(i,OBJ);
+ sC:=subc(i,OBJ);
if not((sw_label_emu=1)and((sC="_")or(sC="^"))):
if (defaultfont="draw")or(f_MP=0):
wds:=wds+defaultscale*defaultsize*tbl_char_wd[ASCII(sC)];
else:
- bA:=sC infont defaultfont scaled defaultscale;
- wds:=wds+xpart(lrcorner bA-llcorner bA);
+ temp_picture:=sC infont defaultfont scaled defaultscale;
+ wds:=wds+xpart(lrcorner temp_picture-llcorner temp_picture);
fi
fi
endfor
@@ -699,9 +699,7 @@
fi
enddef;
%-------------------------------------------------------------------------------------------------
-vardef dotlabel_emu@#(expr OBJ,POS)=
- label_emu@#(OBJ,POS); draw POS withpen pencircle scaled dotlabeldiam;
-enddef;
+vardef dotlabel_emu@#(expr OBJ,POS)= label_emu@#(OBJ,POS); draw POS wpcs dotlabeldiam; enddef;
%==================================================================================================
def drawarrow_emu expr PATH = arrow_path:=PATH; draw_arrow enddef;
%-------------------------------------------------------------------------------------------------
@@ -736,10 +734,7 @@
enddef;
%=================================================================================================
def MCat(expr FW,FH)(text TXT)=
- save_mposition:=mposition;
- mposition:=(FW,FH);
- MC(TXT)
- mposition:=save_mposition;
+ save_mposition:=mposition; mposition:=(FW,FH); MC(TXT) mposition:=save_mposition;
enddef;
%-------------------------------------------------------------------------------------------------
def MC(text TXT)=
@@ -746,20 +741,13 @@
begingroup
save markA,markB,saveA,saveB,f_bra,envT,envB,lenT,lineT,strAT,cnt_group,bondL,temp_lenE,
temp_lenF,temp_cntB,f_end,f_term,rotT,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
- maxX,maxY,sA,sC,sD,pA,pB,factor,m_wd,m_ht,crR,CP,CPe,CPx,defaultsize,defaultscale;
+ maxX,maxY,sA,sC,factor,m_wd,m_ht,crR,defaultsize,defaultscale;
%-----------------------------------------------------------------------------------------------
- def CP= com_par enddef;
- def CPe= com_par_ex(0) enddef;
- def CPx= com_par_ex(1) enddef;
+ string sA,sC;
%-----------------------------------------------------------------------------------------------
- string sA,sC,sD;
- pair pA,pB;
- %-----------------------------------------------------------------------------------------------
if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi
if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi
- parts_usr:=parts_usr_start;
- parts_int:=parts_int_start;
- cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
+ cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:="C"; str_cnt:=2000; crR:=-ratio_chain_ring;
%-----------------------------------------------------------------------------------------------
font_wd:=xpart(fsize);
font_ht:=ypart(fsize);
@@ -806,8 +794,8 @@
if numS[i]=0: nB:=.5atom_wd;
else: nB:=.85atom_wd+iif(nC<45,sind(nC),cosd(nC))*.5atom_wd;
fi
- pA:=sfB(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
- draw_char(sA,pA,atom_wd,bond_pen_wd*ratio_char_bond,0);
+ temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
+ draw_char(sA,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
else: sA:="";
fi
nA:=length(strD[numS[i]]); sC:=substring(nA-3,nA-2) of strD[numS[i]];
@@ -865,16 +853,13 @@
clearit;
endgroup;
if ((sw_aux_out>=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1))and(f_MP=1): proc_calc; fi
- %-----------------------------------------------------------------------------------------------
-%%% message "parts_usr ="& decimal(parts_usr) &" "& decimal(parts_usr-parts_usr_start);
-%%% message "parts_int ="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
- %-----------------------------------------------------------------------------------------------
enddef;
%-------------------------------------------------------------------------------------------------
def add_group=
if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
cnt_group:=cnt_group+1; cnt_group[cnt_group]:=0;
- store_group(_jp_absA,nE) store_group(_com,_len_s)
+ 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) fi
@@ -882,7 +867,9 @@
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)
+ store_group(_com,_len_e)
+ store_group(_chg_env,hz)
+ store_group(_com,_term)
if f_lineT=0: lineT:=si; fi
if f_lenT=0: lenT:=crR; fi
if f_rotT=0: rotT:=0; fi
@@ -911,10 +898,8 @@
enddef;
%-------------------------------------------------------------------------------------------------
def draw_corner(expr PS,LX,LY,PN)=
- draw( 0, 0) shifted PS withpen pencircle scaled PN;
- draw(LX, 0) shifted PS withpen pencircle scaled PN;
- draw(LX,LY) shifted PS withpen pencircle scaled PN;
- draw( 0,LY) shifted PS withpen pencircle scaled PN;
+ draw( 0, 0) shifted PS wpcs PN; draw(LX, 0) shifted PS wpcs PN;
+ draw(LX,LY) shifted PS wpcs PN; draw( 0,LY) shifted PS wpcs PN;
enddef;
%-------------------------------------------------------------------------------------------------
def proc_size_setup=
@@ -928,8 +913,6 @@
enddef;
%-------------------------------------------------------------------------------------------------
def proc_scaling=
- begingroup
- save nU,nD,nP,nL,nR,xpos,ypos;
minX:=minY:=4095;
maxX:=maxY:=-4095;
for i=1 upto cntA:
@@ -938,7 +921,7 @@
if numS[i]<>0:
nU:=nD:=nP:=nL:=nR:=0;
for j=0 upto length(strD[numS[i]])-1:
- sA:=pic_c(j,strD[numS[i]]);
+ sA:=subc(j,strD[numS[i]]);
if (sA="^"): nU:=.5atom_wd;
elseif (sA="_"): nD:=.5atom_wd;
elseif (sA<>"{")and(sA<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(sA)];
@@ -954,7 +937,6 @@
fi
endfor
mol_wd:=maxX-minX; mol_ht:=maxY-minY;
- endgroup
enddef;
%-------------------------------------------------------------------------------------------------
def char_use_check=
@@ -964,7 +946,7 @@
else:
for i=1 upto cntA:
if numS[i]<>0:
- for j=0 upto length(strD[numS[i]])-1: f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor
+ for j=0 upto length(strD[numS[i]])-1: f_char[ASCII(subc(j,strD[numS[i]]))]:=1; endfor
fi
endfor
fi
@@ -978,7 +960,7 @@
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;
ef com=_set_adr: adrT:=par;
- ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=saveB:=cntB;
+ 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;
@@ -985,9 +967,9 @@
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
+ 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;
+ lineT:=si; lenT:=crR;
fi
ef com=_set_atom: strAT:=par;
ef com=_group_si: add_group;
@@ -998,10 +980,9 @@
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
+ else: ringL:=lenB[getB(par)]; fi
ef com=_tmp_len: lenT:=par;
ef com=_set_line: lineB[getB(adrT)]:=par;
- ef com=_dl: lineB[getB(par)]:=dl;
ef com=_tmp_line: lineT:=par;
ef com=_tmp_rot: rotT:=par;
ef com=_cyc: f_end:=getA(par); check_adrA(f_end); add_atom;
@@ -1040,7 +1021,8 @@
%-----------------------------------------------------------------------------------------------
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);
- ef com=_com: if par=_mark: markA:=cntA; markB:=cntB;
+ 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;
@@ -1064,11 +1046,10 @@
%-------------------------------------------------------------------------------------------------
def add_bond(expr ROT)=
if ROT=_arg_ang:
- if cntB=0:
- angT:=(angT-180) mod 360; nA:=180;
+ if cntB=0: angT:=(angT-180) mod 360; nA:=180;
else:
nB:=(angT mod 360);
- if envB>=parts_emb_start: nA:=parD[envB][cntB-temp_cntB];
+ if envB>=parts_emb_start: nA:=parD[envB][cntB-temp_cntB+2];
else:
if envB=hz:
if nB=0:nA:= 60;ef nB<=90:nA:=-60;ef nB<=180:nA:= 60;ef nB<270:nA:=-60;else:nA:= 60; fi
@@ -1087,11 +1068,11 @@
fi
angB[cntB+1]:=angT:=(angT+nA) mod 360;
if f_end=0:
- if lenB[cntB+1]=_size_atom: posBe:=sfB(posBs,atom_wd,angT);
+ if lenB[cntB+1]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
else:
nA:=lenB[cntB+1];
if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
- posBe:=sfB(posBs,nA*blen+nB,angT);
+ posBe:=sfrt(posBs,nA*blen+nB,angT);
fi
posA[cntA+1]:=posBe; f_term:=0;
else:
@@ -1127,59 +1108,58 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_atom(expr NUM)=
begingroup
- save slen,f_wd,f_ht,r_ff,pA,pB,bA,sA,sB,dx;
- string sA,sB;
- pair pA,pB;
- picture bA;
- %----------------------------------------------------------------------------------------------
- sA:=strD[numS[NUM]]; slen:=length(sA)-1;
- nA:=angX[NUM];
- dxA[NUM]:=dx:=iif((nA<=90)or(nA>=270),1,-1);
- wdA[NUM]:=nC:=0; pB:=(0,0);
- pA:=posA[NUM]-(.5atom_wd*dx,.5atom_wd);
- if (atomfont<>"draw")and(f_MP=1):
- bA:="C" infont atomfont;
- r_ff:=atom_wd/(ypart(ulcorner bA)-ypart(llcorner bA));
- fi
- for i=0 upto slen:
- if nC=0:
- sB:=pic_c(i,sA);
- if (dx=-1)and(sB="{"):
- nD:=i+1; nC:=0; for j=nD upto slen: nC:=nC+1; exitif pic_c(j,sA)="}"; endfor
- fi
- else: nC:=nC-1; sB:=pic_c(nD+nC,sA);
+ if numS[NUM]<>0:
+ save slen,f_wd,f_ht,r_ff,pA,pB,sA,sB,dx;
+ string sA,sB;
+ pair pA,pB;
+ %-------------------------------------------------------
+ sA:=strD[numS[NUM]]; slen:=length(sA)-1; nA:=angX[NUM];
+ dxA[NUM]:=dx:=iif((nA<=90)or(nA>=270),1,-1);
+ wdA[NUM]:=nC:=0; pB:=(0,0);
+ pA:=posA[NUM]-(.5atom_wd*dx,.5atom_wd);
+ if (atomfont<>"draw")and(f_MP=1):
+ atom_picture:="C" infont atomfont;
+ r_ff:=atom_wd/(ypart(ulcorner atom_picture)-ypart(llcorner atom_picture));
fi
- if sB="_": pB:=iif(pB=(0,0),(0,-.5atom_wd),(0,0));
- elseif sB="^": pB:=iif(pB=(0,0),(0, .5atom_wd),(0,0));
- elseif (sB<>"{")and(sB<>"}"):
- if (atomfont<>"draw")and(f_MP=1):
- bA:=sB infont atomfont;
- f_wd:=(xpart(lrcorner bA)-xpart(llcorner bA))*r_ff;
- f_ht:=(ypart(urcorner bA)-ypart(llcorner bA))*r_ff;
- if dx=-1: pA:=pA-(f_wd,0); fi
- addto currentpicture also bA scaled (r_ff*(1-2ratio_atomgap_atom))
- shifted (pA+pB+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) Cp(colorA[NUM]);
- if sw_aframe=1: draw_frame(pA+pB,f_wd,f_ht,thickness_aframe); fi
- if dx=1: pA:=pA+(f_wd,0); fi
- else:
- f_wd:=atom_wd*tbl_char_wd[ASCII(sB)];
- if dx=-1: pA:=pA-(f_wd,0); fi
- draw_char(sB,pA+pB,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
- if sw_aframe=1: draw_frame(pA+pB,f_wd,atom_wd,thickness_aframe); fi
- if dx=1: pA:=pA+(f_wd,0); fi
+ for i=0 upto slen:
+ if nC=0:
+ sB:=subc(i,sA);
+ if (dx=-1)and(sB="{"):
+ nD:=i+1; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,sA)="}"; endfor
+ fi
+ else: nC:=nC-1; sB:=subc(nD+nC,sA);
fi
- wdA[NUM]:=wdA[NUM]+f_wd;
- fi
- endfor
+ if sB="_": pB:=iif(pB=(0,0),(0,-.5atom_wd),(0,0));
+ elseif sB="^": pB:=iif(pB=(0,0),(0, .5atom_wd),(0,0));
+ elseif (sB<>"{")and(sB<>"}"):
+ if (atomfont<>"draw")and(f_MP=1):
+ atom_picture:=sB 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 dx=-1: pA:=pA-(f_wd,0); fi
+ addto currentpicture also atom_picture scaled (r_ff*(1-2ratio_atomgap_atom))
+ shifted (pA+pB+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) Cp(colorA[NUM]);
+ if sw_aframe=1: draw_frame(pA+pB,f_wd,f_ht,thickness_aframe); fi
+ if dx=1: pA:=pA+(f_wd,0); fi
+ else:
+ f_wd:=atom_wd*tbl_char_wd[ASCII(sB)];
+ if dx=-1: pA:=pA-(f_wd,0); fi
+ draw_char(sB,pA+pB,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
+ if sw_aframe=1: draw_frame(pA+pB,f_wd,atom_wd,thickness_aframe); fi
+ if dx=1: pA:=pA+(f_wd,0); fi
+ fi
+ wdA[NUM]:=wdA[NUM]+f_wd;
+ fi
+ endfor
+ fi
endgroup
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_bond(expr NUM)=
begingroup
- save ww,ap,am,ang,col,len,Ls,Le,nL,nS,nE,pA,zA,zL,wpcs;
+ save ww,ap,am,ang,col,len,Ls,Le,pA,zA,zL;
pair pA,Ls,Le;
path zA,zL;
- def wpcs expr n= withpen pencircle scaled n enddef;
%-----------------------------------------------------------------------------------------------
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;
@@ -1194,32 +1174,32 @@
%-----------------------------------------------------------------------------------------------
pickup pencircle scaled bond_pen_wd;
if (nL=si)or(sw_single=1): draw zA Cp(col);
- ef nL=dl: draw zA Cp(col); draw sfB(subpath pA of zA,bondgap,ap) Cp(col);
- ef nL=dr: draw zA Cp(col); draw sfB(subpath pA of zA,bondgap,am) Cp(col);
- ef nL=dm: draw sfB(zA,bondgap/1.75,ap) Cp(col); draw sfB(zA,bondgap/1.75,am) 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 sfB(subpath pA of zA,bondgap,nA) Cp(col);
- ef nL=tm: draw zA Cp(col);draw sfB(zA,bondgap,ap) Cp(col); draw sfB(zA,bondgap,am) Cp(col);
- ef nL=wf: fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle Cp(col);
- ef nL=wb: fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle Cp(col);
+ draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,nA) Cp(col);
+ ef nL=tm: draw zA Cp(col);draw sfrt(zA,bondgap,ap) Cp(col); draw sfrt(zA,bondgap,am) Cp(col);
+ ef nL=wf: fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col);
+ ef nL=wb: fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col);
ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
- ef nL=bz: bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am));
- ef nL=zf: wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am));
- ef nL=zb: wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap));
+ 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 .75zebra_gap/len until 1: drawdot i[Ls,Le] Cp(col); endfor
ef nL=wv: nA:=3bond_pen_wd; nB:=len/nA;
draw Le for i=1 upto nB:
- ..controls(((i-.5)/nB)[sfB(Le,nA,iif(odd(i),ap,am)),sfB(Ls,nA,iif(odd(i),ap,am))])
+ ..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=vf: draw zA Cp(col);draw sfB(Le,bondgap,ang-150)--Le--sfB(Le,bondgap,ang+150) Cp(col);
- ef nL=vb: draw zA Cp(col);draw sfB(Ls,bondgap,ang-30)--Ls--sfB(Ls,bondgap,ang+30) 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 (0.15,0.85) of zA wpcs 0.8bondgap; draw zA Cp(col);
- ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfB(Le,ww,am)) wpcs 0.8bondgap;
- erase draw subpath (0.15,0.85) of (Ls--sfB(Le,ww,ap)) wpcs 0.8bondgap;
- fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle Cp(col);
- ef nL=wb_: erase draw subpath (0.15,0.85) of (sfB(Ls,ww,am)--Le) wpcs 0.8bondgap;
- erase draw subpath (0.15,0.85) of (sfB(Ls,ww,ap)--Le) wpcs 0.8bondgap;
- fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle Cp(col);
+ ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
+ fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col);
+ ef nL=wb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
+ fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col);
ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap;
draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
ef nL=nb:
@@ -1243,41 +1223,76 @@
enddef;
%------------------------------------------------------------------------------------------------
vardef frame_str(expr NUM)=
- save nA,nB;
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;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-parts_usr:=parts_emb_start;
+vardef STa(expr ATOM,WT,MI)=
+ str_cnt:=str_cnt+1; parts_cnt:=parts_cnt+1; tbl_cnt:=tbl_cnt+1;
+ comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
+ strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
+ tbl_atom[tbl_cnt]:=0;
+ tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI;
+ parts_cnt
+enddef;
%-------------------------------------------------------------------------------------------------
+vardef STb(expr ATOM)(text TXT)=
+ str_cnt:=str_cnt+1; parts_cnt:=parts_cnt+1; tbl_cnt:=tbl_cnt+1;
+ comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
+ strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
+ tbl_atom[tbl_cnt]:=0;
+ for list=TXT:
+ tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
+ tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start;
+ endfor
+ parts_cnt
+enddef;
+%=================================================================================================
+parts_int:=parts_emi_start;
+parts_cnt:=parts_emb_start;
+%=================================================================================================
+C:= STa("C" ,12.0107, 12.0000000); H:= STa("H" , 1.00794, 1.00782503223);
+Al:=STa("{Al}",26.9815, 26.98153853); As:=STa("{As}",74.9216, 74.92159457);
+B:= STa("B" ,10.811, 11.00930536); Br:=STa("{Br}",79.904, 78.9183376);
+Ca:=STa("{Ca}",40.078, 39.962590863); Cl:=STa("{Cl}",35.453, 34.968852);
+Co:=STa("{Co}",58.933194, 58.93319429); Cr:=STa("{Cr}",51.9961, 51.94050623);
+Cu:=STa("{Cu}",63.546, 62.92959772); D:= STa("D" ,2.012, 2.01410177812);
+F:= STa("F" ,18.9984, 18.99840316273); Fe:=STa("{Fe}",55.845, 55.93493633);
+Hg:=STa("{Hg}",200.59, 201.97064340); I:= STa("I" ,126.90447,126.9044719);
+K:= STa("K" ,39.0983, 38.9637064864); Li:=STa("{Li}",6.941, 7.0160034366);
+Mg:=STa("{Mg}",24.305, 23.985041697); Mn:=STa("{Mn}",54.938044, 54.93804391);
+Na:=STa("{Na}",22.98977, 22.9897692820); Ni:=STa("{Ni}",58.693, 57.93534241);
+N:= STa("N" ,14.0067, 14.00307400443); O:= STa("O" ,15.9994, 15.99491461957);
+P:= STa("P" ,30.973762, 30.97376199842); S:= STa("S" ,32.065, 31.9720711744);
+Se:=STa("{Se}",78.971, 79.9165218); Si:=STa("{Si}",28.0855, 27.97692653465);
+Sn:=STa("{Sn}",118.71, 119.90220163); Ti:=STa("{Ti}",47.867, 47.94794198);
+U:= STa("U", 238.0289, 238.05079); Zn:=STa("{Zn}",65.409, 63.92914201);
+tbl_atom_end:=tbl_cnt;
+%-------------------------------------------------------------------------------------------------
+CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H);
+CF3:=STb("C{F_3_}")(C,F,F,F); COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H);
+CHO:= STb("CHO")(C,H,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H);
+H2:= STb("{H_2_}")(H,H); ONa:=STb("O{Na}")(O,Na); SO3:= STb("S{O_3_}")(S,O,O,O);
+%-------------------------------------------------------------------------------------------------
+Br[-1]:=STb("{Br^-^}")(Br); Cl[-1]:=STb("{Cl^-^}")(Cl);
+N[1]:= STb("{N^+^}")(N); N[-1]:= STb("{N^-^}")(N);
+O[1]:= STb("{O^p^}")(O); O[-1]:= STb("{O^-^}")(O);
+S[1]:= STb("{S^p^}")(S); S[-1]:= STb("{S^m^}")(S);
+tbl_group_end:=tbl_cnt;
+%=================================================================================================
lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
-for i=3 upto 20: ?[i]:='(|:,(_get_len,_ring_len),<((-180 DIV i)-90)
- for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),:|); endfor
-Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
+for i==3 upto 20: ?[i]:='(|<<,(_get_len,_ring_len),<((-180 DIV i)-90)
+ for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),>>|); endfor
+Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
!:=!1:='((_mk_bond,_arg_ang)); !!:='(!~db); !!!:='(!~tm);
-for i=2 upto 20: ![i]:='(|:,(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,:|); endfor
+for i==2 upto 20: ![i]:='(|<<,(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,>>|); endfor
Me:='(); Et:='(!); Pr:='(!,!); Bu:='(!,!,!);
for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
-%=================================================================================================
-H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P");F:='("F");I:='("I"); K:='("K");
-Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Co:='("{Co}");Cu:='("{Cu}");
-Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}");Cr:='("{Cr}");
-Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U");
-B:='("B");D:='("D");Fe:='("{Fe}");Mn:='("{Mn}");Se:='("{Se}");
-H[1]:= '("{H^+^}"); H[-1]:='("{H^-^}"); C[1]:='("{C^+^}"); C[-1]:='("{C^-^}");
-O[1]:= '("{O^+^}"); O[-1]:='("{O^-^}"); N[1]:='("{N^+^}"); N[-1]:='("{N^-^}");
-S[1]:= '("{S^+^}"); S[-1]:='("{S^-^}"); P[1]:='("{P^+^}"); P[-1]:='("{P^-^}");
-Li[1]:='("{Li^+^}"); Na[1]:='("{Na^+^}"); Cl[-1]:='("{Cl^-^}"); Br[-1]:='("{Br^-^}");
%-------------------------------------------------------------------------------------------------
-R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
-R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}");
-%-------------------------------------------------------------------------------------------------
-CHO:='("CHO"); OH:='("OH"); COOH:='("COOH"); CH2:='("C{H_2_}"); CH3:='("C{H_3_}"); CN:='("CN");
-NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,/H~nl);
-%-------------------------------------------------------------------------------------------------
-NMe:=N!:='(N,/_); iPr:=Me!:='(/_,60); tBu:='(/_,/_^60,60); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
+NH:='(N,/H~nl); NMe:=N!:='(N,/_); iPr:=Me!:='(/_,60); tBu:='(/_,/_^60,60);
+SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
OMe:=O!:='(O,!); OEt:=O!2:='(O,!,!); OPr:=O!3:='(O,!,!,!); OiPr:=OMe!:='(O,!,iPr);
SMe:=S!:='(S,!); SEt:=S!2:='(S,!,!); SPr:=S!3:='(S,!,!,!); SiPr:=SMe!:='(S,!,iPr);
%-------------------------------------------------------------------------------------------------
@@ -1285,8 +1300,6 @@
COOPr:=COO!3:='(COO,!,!,!); COOtBu:='(COO,!,tBu);
COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!,!); COPr:=CO!3:='(//O,!,!,!);
OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:=N!_:='(N!,!); NMeEt:=NMe!2:=N!2_:='(N!,!,!);
-NMePr:=NMe!3:='(N!,!,!,!);
-NHCOMe:=NHCO!:='(NH,!,//O,!); NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu);
NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!,!); NHPr:=NH!3:='(NH,!,!,!);
%-------------------------------------------------------------------------------------------------
!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2);
@@ -1294,11 +1307,7 @@
!OMe:=!O!:='(!,O!); !OEt:=!O!2:='(!,O!2); !OPr:=!O!3:='(!,O!3); !OiPr:=!OMe!:='(!,OMe!);
!SMe:=!S!:='(!,S!); !SEt:=!S!2:='(!,S!2); !SPr:=!S!3:='(!,S!3); !SiPr:=!SMe!:='(!,SMe!);
!NHMe:=!NH!:='(!,NH!); !NHEt:=!NH!2:='(!,NH!2); !NHPr:=!NH!3:='(!,NH!3);
-!NHiPr:=!NHMe!:='(!,NHMe!);
!COOH:='(!,COOH); !COOMe:=!COO!:='(!,COO!); !COOEt:=!COO!2:='(!,COO!2);
-!COOPr:=!COO!3:='(!,COO!3);
-!COOtBu:='(!,COOtBu); !OCOMe:=!OCO!:='(!,OCO!); !NMeMe:=!NMe!:='(!,NMe!);
-!NMeEt:=!NMe!2:='(!,NMe!2); !NMePr:=!NMe!3:='(!,NMe!3);
!CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu);
!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F);
!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph);
@@ -1310,13 +1319,16 @@
CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br);
CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
%-------------------------------------------------------------------------------------------------
+R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
+R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}");
+%-------------------------------------------------------------------------------------------------
xCH3:='(/H,/H^60,60,H); xNH:='(N,/H); xNH2:='(N,/H,60,H); xNO2:='(N,//O,60~dm,O); xOH:='(O,!,H);
xCHO:='(//O,!,H); xCOOH:='(//O,!,O,!,H); xCN:='(!~tm,N); xSH:='(S,!,H);
%=================================================================================================
init_par(parameter_list);
%-------------------------------------------------------------------------------------------------
-parts_emb_end:=parts_usr;
-%%%%% message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_emb_end);
+%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
+%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
%-------------------------------------------------------------------------------------------------
def expand_set=
CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN; SH:=xSH;
@@ -1327,7 +1339,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr WD)(expr HT)(expr STR)=
for j=0 upto length(STR)-1:
- nA:=ASCII(pic_c(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT;
+ nA:=ASCII(subc(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT;
endfor
enddef;
%-------------------------------------------------------------------------------------------------
@@ -1349,13 +1361,11 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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,ppcs,sbp,sC;
+save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,zO,zOh,pos,dw,dwh,dwv,cdw,sC;
path zO,zOh,zOa;
string sC;
pair Z[],pos;
%-------------------------------------------------------------------------------------------------
-def 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;
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=
@@ -1363,15 +1373,17 @@
def dwh expr p=draw (p) withpen penrazor rotated 90 scaled fP shifted pos Cp(colorA[NUM]) enddef;
def cdw expr p=cutdraw (p) shifted pos Cp(colorA[NUM]) enddef;
%-------------------------------------------------------------------------------------------------
-sC:=CHR; fP:=PEN; hP:=0.5fP;
-aW:=WD*tbl_char_wd[ASCII(sC)]*(1-2ratio_atomgap_atom);
-aH:=WD*tbl_char_ht[ASCII(sC)]*(1-2ratio_atomgap_atom);
-pos:=POS+(WD*ratio_atomgap_atom,WD*ratio_atomgap_atom);
+sC:=CHR; fP:=PEN; hP:=0.5fP; nW:=WD;
+aW:=nW*tbl_char_wd[ASCII(sC)]*(1-2ratio_atomgap_atom);
+aH:=nW*tbl_char_ht[ASCII(sC)]*(1-2ratio_atomgap_atom);
+pos:=POS+(nW*ratio_atomgap_atom,nW*ratio_atomgap_atom);
+%-------------------------------------------------------------------------------------------------
fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH;
Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z06:=(hW,aH); Z07:=(hW, 0);
Z08:=( 0,hH); Z09:=(hP,hH); Z10:=(fW,hH); Z11:=(hW,aW); Z12:=( 0,fH); Z13:=(hP,fH); Z14:=(hW,fH);
Z15:=(fW,aH); Z16:=(aW,fH); Z17:=(aW,hH); Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z21:=(fW,hP);
Z22:=(fW,fH); Z23:=(hW,fW);
+%-------------------------------------------------------------------------------------------------
zO:=Z10..(.8aW,fH-.5hP)..tension 1.5..(.2aW,fH-.5hP)..Z09..
(.2aW,1.5hP)..tension 1.5..(.8aW,1.5hP)..cycle;
zOh:=(hP,.25aH)..Z19..(fW,.25aH)..Z20..cycle;
@@ -1490,14 +1502,11 @@
vardef fdl(expr n)(expr s)=fixed_l(n)(decimal(s)) enddef;
def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
%-------------------------------------------------------------------------------------------------
-def bond_check(expr a)(text s)=
- nF:=0; for list=s: if list=bond_cnt: nF:=1; fi endfor
- if nF=0:
- warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
- fi
+def warning_bond(expr a)=
+ warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
enddef;
%-------------------------------------------------------------------------------------------------
-vardef stripP(expr ATOM)=
+vardef cut_paren(expr ATOM)=
if length(ATOM)=4: substring (1,3) of ATOM
elseif length(ATOM)=6: substring (1,2) of ATOM
else: ATOM
@@ -1504,63 +1513,15 @@
fi
enddef;
%=================================================================================================
-def STa(expr ATOM,WT,MI)=
- tbl_cnt:=tbl_cnt+1;
- tbl_atom_str[tbl_cnt]:=ATOM;
- tbl_atom[tbl_cnt]:=0;
- tbl_atom_wt[tbl_cnt]:=WT;
- tbl_atom_mi[tbl_cnt]:=MI;
-enddef;
-%----------------------------------------------------------------------------------
-def STb(expr ATOM)(text TXT)=
- tbl_cnt:=tbl_cnt+1;
- tbl_atom_str[tbl_cnt]:=ATOM;
- tbl_atom[tbl_cnt]:=0;
- for list=TXT:
- tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
- for j=1 upto tbl_cnt:
- if list=tbl_atom_str[j]: tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=j; fi
- endfor
- endfor
-enddef;
-%=================================================================================================
-tbl_cnt:=0;
-STa("C" ,12.0107, 12.0000000); STa("H" , 1.00794, 1.00782503223);
-STa("{Al}",26.9815, 26.98153853); STa("{As}",74.9216, 74.92159457);
-STa("B" ,10.811, 11.00930536); STa("{Br}",79.904, 78.9183376);
-STa("{Ca}",40.078, 39.962590863); STa("{Cl}",35.453, 34.968852);
-STa("{Co}",58.933194, 58.93319429); STa("{Cr}",51.9961, 51.94050623);
-STa("{Cu}",63.546, 62.92959772); STa("D" ,2.012, 2.01410177812);
-STa("F" ,18.9984, 18.99840316273); STa("{Fe}",55.845, 55.93493633);
-STa("{Hg}",200.59, 201.97064340); STa("I" ,126.90447,126.9044719);
-STa("K" ,39.0983, 38.9637064864); STa("{Li}",6.941, 7.0160034366);
-STa("{Mg}",24.305, 23.985041697); STa("{Mn}",54.938044, 54.93804391);
-STa("N" ,14.0067, 14.00307400443); STa("{N^+^}",14.0067, 14.00307400443);
-STa("{N^-^}",14.0067, 14.00307400443);
-STa("{Na}",22.98977, 22.9897692820); STa("{Ni}",58.693, 57.93534241);
-STa("O" ,15.9994, 15.99491461957); STa("{O^-^}",15.9994, 15.99491461957);
-STa("{O^p^}",15.9994, 15.99491461957); STa("P" ,30.973762, 30.97376199842);
-STa("S" ,32.065, 31.9720711744); STa("{S^p^}",32.065, 31.9720711744);
-STa("{S^m^}",32.065, 31.9720711744);
-STa("{Se}",78.971, 79.9165218); STa("{Si}",28.0855, 27.97692653465);
-STa("{Sn}",118.71, 119.90220163); STa("{Ti}",47.867, 47.94794198);
-STa("{Zn}",65.409, 63.92914201);
-%-------------------------------------------------------------------------------------------------
-STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N");
-STb("SH")("S","H"); STb("CHO")("C","H","O"); STb("N{O_2_}")("N","O","O");
-STb("N{H_2_}")("N","H","H"); STb("S{O_3_}")("S","O","O","O"); STb("COOH")("C","O","O","H");
-STb("C{H_3_}")("C","H","H","H"); STb("C{F_3_}")("C","F","F","F");
-%=================================================================================================
def proc_calc=
begingroup
save warning_cnt,MWp,knownA,bondC,tmp_wtp,bond_cnt,cnt_hide_H;
- numeric sumA[],bondC[],hideH[];
- string sumA;
- cnt_hide_H:=warning_cnt:=num_MW:=num_MI:=MWp:=0;
- %------------------------------------------------------------------------------------------
- for i=1 upto tbl_cnt: sumA[i]:=0; endfor
+ cnt_hide_H:=warning_cnt:=num_MW:=num_MI:=MWp:=tbl_atom_max:=0;
+ nE:=parts_emb_start;
+ for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
for i=1 upto cntA:
knownA:=bond_cnt:=0;
+ nS:=numS[i];
for j=1 upto cntB:
if (lineB[j]>=dl)and(lineB[j]<=dm): bondC[j]:=2;
ef lineB[j]=tm: bondC[j]:=3;
@@ -1570,33 +1531,42 @@
if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi
endfor
Bcnt[i]:=bond_cnt;
- if numS[i]=0: strD[numS[i]]:="C"; fi
- if (strD[numS[i]]="C")and(bond_cnt<4):
+ if ((nS=0)or(nS=(C-nE)))and(bond_cnt<4):
hideH[i]:=4-bond_cnt; cnt_hide_H:=cnt_hide_H+hideH[i]; else: hideH[i]:=0;
fi
- if strD[numS[i]]="C": bond_check(i)(1,2,3,4);
- ef strD[numS[i]]="N": bond_check(i)(3,5);
- ef strD[numS[i]]="H": bond_check(i)(1);
- ef strD[numS[i]]="O": bond_check(i)(2);
- ef strD[numS[i]]="S": bond_check(i)(2,4,6);
- ef strD[numS[i]]="P": bond_check(i)(5);
- ef strD[numS[i]]="OH": bond_check(i)(1);
- ef strD[numS[i]]="COOH": bond_check(i)(1);
- ef strD[numS[i]]="CN": bond_check(i)(1);
- ef strD[numS[i]]="N{H_2_}": bond_check(i)(1);
- ef strD[numS[i]]="F": bond_check(i)(1);
- ef strD[numS[i]]="{Cl}": bond_check(i)(1);
- ef strD[numS[i]]="{Br}": bond_check(i)(1);
+ if nS=0: if bond_cnt>4: warning_bond(i) fi
+ ef nS=(O-nE): if bond_cnt<>2: warning_bond(i) fi
+ ef nS=(N-nE): if (bond_cnt<>3)and(bond_cnt<>5): warning_bond(i) fi
+ ef nS=(S-nE): if (bond_cnt<>2)and(bond_cnt<>4)and(bond_cnt<>6): warning_bond(i) fi
+ ef nS=(H-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(OH-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(COOH-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(NH2-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(CN-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(P-nE): if bond_cnt<>5: warning_bond(i) fi
+ ef nS=(C-nE): if bond_cnt>4: warning_bond(i) fi
+ ef nS=(F-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(Cl-nE): if bond_cnt<>1: warning_bond(i) fi
+ ef nS=(Br-nE): if bond_cnt<>1: warning_bond(i) fi
fi
- for j=1 upto tbl_cnt:
- if strD[numS[i]]=tbl_atom_str[j]:
- if tbl_atom[j]=0: sumA[j]:=sumA[j]+1;
- else: for k=1 upto tbl_atom[j]: sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1; endfor fi
- knownA:=1; fi endfor
+ for j=1 upto tbl_group_end:
+ if strD[nS]=tbl_atom_str[j]:
+ if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
+ else:
+ for k=1 upto tbl_atom[j]:
+ sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
+ if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
+ endfor
+ fi
+ knownA:=1;
+ fi
+ exitif knownA=1;
+ endfor
if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
endfor
+ %-------------------------------------------------------------------------------------
sumA[2]:=sumA[2]+cnt_hide_H;
- for i=1 upto tbl_cnt:
+ for i=1 upto tbl_atom_max:
if sumA[i]>=1:
nA:=tbl_atom_wt[i]/100*sumA[i];
MWp:=MWp+nA;
@@ -1604,9 +1574,10 @@
num_MW:= num_MW+tbl_atom_wt[i]*sumA[i];
num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
fi
- cal_FM:=cal_FM&stripP(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
+ cal_FM:=cal_FM&cut_paren(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
fi
endfor
+ %-------------------------------------------------------------------------------------
cal_MI:=substring (0,10) of decimal(num_MI);
cal_MW:=substring (0,8) of decimal(num_MW);
if sw_aux_out>=1: proc_auxfile_out; fi
@@ -1626,28 +1597,29 @@
for i=1 upto aux_max: exitif tag[i]="";
if i=1: printf "" else: &aux_delimiter fi
if (sw_aux_out=1)or(sw_aux_out=3): &tag[i]&":" fi
- if tag[i]="F": & jobname
- elseif tag[i]="C": & decimal(char_num)
- elseif tag[i]="mw": & cal_MW
- elseif tag[i]="fm": & cal_FM
- elseif tag[i]="mi": & cal_MI
- elseif tag[i]="w": & decimal(xpart(fsize))
- elseif tag[i]="h": & decimal(ypart(fsize))
- elseif tag[i]="w1": & decimal(mol_wd)
- elseif tag[i]="h1": & decimal(mol_ht)
- elseif tag[i]="An": & decimal(cntA)
- elseif tag[i]="Bn": & decimal(cntB)
%-------------------------------------------
- elseif tag[i]="NO": & inf_NO
- elseif tag[i]="EN": & inf_EN
- elseif tag[i]="JN": & inf_JN
- elseif tag[i]="MW": & inf_MW
- elseif tag[i]="MI": & inf_MI
- elseif tag[i]="FM": & inf_FM
- elseif tag[i]="CAS": & inf_CAS
- elseif tag[i]="USE": & inf_USE
- elseif tag[i]="EXA": & inf_EXA
- elseif tag[i]="EXB": & inf_EXB
+ if tag[i]="F": & 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]="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 sw_aux_out=3: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi
@@ -1663,7 +1635,7 @@
out_file_name:=out_file_rep;
printf "------------------------------------------------------------------";
printf " Molecular name = "& inf_EN;
- printf " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[1]);
+ printf " Warnings = "&fdr(3)(warning_cnt)&" / Command count= "&decimal(cntD[0]);
printf " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
printf " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
printf " Bond length = "&fdr(3)(blen)&" Atom size = "&fdr(3)(atom_wd);
@@ -1694,11 +1666,11 @@
if MWp<=40: cal_MW_str:=cal_MW; cal_MI_str:=cal_MI;
else: cal_MW_str:=fdr(10)(MWp)&" * 100"; cal_MI_str:=fdr(10)(MIp)&" * 100";
fi
- for i=1 upto tbl_cnt:
+ for i=1 upto tbl_atom_max:
if sumA[i]>=1:
nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i];
printf " "&
- fixed_l(5)(stripP(tbl_atom_str[i]))&
+ fixed_l(5)(cut_paren(tbl_atom_str[i]))&
"("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&
" * "&fdr(4)(sumA[i])&" = "
if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
@@ -1718,7 +1690,7 @@
%=================================================================================================
def proc_mol_out=
begingroup
- save chg_cnt,chg_atm,chg_chg,nA,nB;
+ save chg_cnt,chg_atm,chg_chg;
nA:=nB:=chg_cnt:=0;
message "["&decimal(char_num)&"]:"&inf_EN;
out_file_name:=out_file_mol;
@@ -1735,7 +1707,7 @@
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)&" "&fixed_l(2)(stripP(strD[numS[i]]))&" 0 0 0 0";
+ fdr(10)(0)&" "&fixed_l(2)(cut_paren(strD[numS[i]]))&" 0 0 0 0";
if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi
endfor
for i=1 upto cntB:
@@ -1759,7 +1731,7 @@
printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
printf "M V30 BEGIN ATOM";
for i=1 upto cntA:
- printf "M V30 "&decimal(i)&" "&stripP(strD[numS[i]])&" "&
+ printf "M V30 "&decimal(i)&" "&cut_paren(strD[numS[i]])&" "&
decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
endfor
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