mcf2graph (28apr16)

git-svn-id: svn://tug.org/texlive/trunk@40804 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 43 insertions, 31 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 3bca433c396..af64639b040 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 3.89     Copyright (c) 2013-2016   Akira Yamaji
+% mcf2graph ver 3.90     Copyright (c) 2013-2016   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,
@@ -30,7 +30,7 @@
 % Set output checklist            : mpost -s ahlength=2 FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message " This is mcf2graph ver 3.8  2016.4";
+message " This is mcf2graph ver 3.9  2016.4";
 %-------------------------------------------------------------------------------------------------
 pair    posB[],posA[],pairT,Ls,Le,pairA;
 numeric angB[],angA[],br_ang[],sB[],eB[],f_FON[],atom_w[],atom_h[],atom_d[],strA[],stkB[],stkA[],
@@ -38,13 +38,13 @@ numeric angB[],angA[],br_ang[],sB[],eB[],f_FON[],atom_w[],atom_h[],atom_d[],strA
         comMC[][],parMC[][],stock_p[],cntMC[],colorA[],colorB[],tblN[],tblB[][],wtA[],sumA[],
         CH[],NH[],NO[],SO[],CCl[],CF[],CBr[],?[],![],Ph[];
 path    pA,pB,pC,pT;
-string  info[],tblA[],com_str[],var[],tag[],
-        calc_formula,mp_log_name,mol_name,mol_formula,calc_weight_str,info_str,aux_delimiter;
+string  info[],tblA[],com_str[],var[],tag[],cal_FM,mp_log_name,inf_EN,inf_JN,inf_FM,cal_MW_str,
+        inf_USE,inf_EXA,inf_EXB,inf_str,aux_delimiter;
 picture atom_font[],chem_structure,temp_picture;
 %-------------------------------------------------------------------------------------------------
 sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=sw_expand:=sw_start_vector:=0;
 char_num:=str_cnt:=proc_end:=sw_font_frame:=sw_atom_frame:=sw_checklist:=sw_MOLout:=0;
-sw_subst_off:=sw_bond_single:=0;
+sw_subst_off:=sw_bond_single:=sw_auxfix:=0;
 numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=20;
 aux_delimiter:=";";  var1:="jobname";  tag1:="F";  var2:="char_num"; tag2:="C";
 for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor
@@ -81,7 +81,7 @@ ratio_zebra_black:=0.4;       ratio_wedge_bond:=0.12;    ratio_atomgap_atom:=.05
 offset_thickness#:=0.2pt#;    offset_bond_gap#:=0.3pt#;  offset_zebra_gap#:=0.1pt#;
 offset_wedge#:=0.4pt#;
 par_s=ASCII("{"); par_e=ASCII("}"); score_u=ASCII("_"); hat=ASCII("^");
-max_info_num:=12; for i:=1 upto max_info_num: info[i]:=":"; endfor
+max_inf_num:=12; for i:=1 upto max_inf_num: info[i]:=":"; endfor
 def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
 def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_chg_line,
  _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_set_ang,_adj_ang,_chg_env,
@@ -107,13 +107,19 @@ def restore_par(text t)=  nA:=0;
 enddef;
 %-------------------------------------------------------------------------------------------------
 def beginfont(text s)=
-  mol_name:=mol_formula:=""; len_x:=len_y:=cntA:=info_num:=mol_weight:=f_beginchar:=0;
+  inf_EN:=inf_JN:=inf_FM:=inf_USE:=inf_EXA:=inf_EXB:="";
+  len_x:=len_y:=cntA:=inf_num:=inf_MW:=f_beginchar:=0;
   store_par(parameter_list); stock_wd#:=font_wd#; stock_ht#:=font_ht#;
   ratio_bond_width:=1/30;
-  for list=s: info_num:=info_num+1; info[info_num]:=list;
-    if substring (0,2) of list="EN": mol_name:=substring (3,length(list)) of list; fi
-    if substring (0,2) of list="FM": mol_formula:=substring (3,length(list)) of list; fi
-    if substring (0,2) of list="MW": mol_weight:=scantokens(substring (3,length(list)) of list); fi
+  for list=s: inf_num:=inf_num+1; info[inf_num]:=list;
+    if     substring (0,2) of list="NO":  inf_NO:=scantokens(substring (3,length(list)) of list);
+    elseif substring (0,2) of list="MW":  inf_MW:=scantokens(substring (3,length(list)) of list);
+    elseif substring (0,2) of list="EN":  inf_EN:=substring (3,length(list)) of list;
+    elseif substring (0,2) of list="JN":  inf_JN:=substring (3,length(list)) of list;
+    elseif substring (0,2) of list="FM":  inf_FM:=substring (3,length(list)) of list;
+    elseif substring (0,3) of list="USE": inf_USE:=substring (4,length(list)) of list;
+    elseif substring (0,3) of list="EXA": inf_EXA:=substring (4,length(list)) of list;
+    elseif substring (0,3) of list="EXB": inf_EXB:=substring (4,length(list)) of list; fi
   endfor
 enddef;
 %-------------------------------------------------------------------------------------------------
@@ -569,13 +575,19 @@ fi
 enddef;
 %-------------------------------------------------------------------------------------------------
 vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef;
+%-------------------------------------------------------------------------------------------------
+def auxtag_out=
+  for i=1 upto aux_max:  exitif tag[i]="";
+    if i=1: printf tag[1] else:  &aux_delimiter&tag[i] fi
+  endfor
+enddef;
 def auxfile_out=
-    for i=1 upto aux_max:  exitif var[i]="";
-      if i=1: printf "" else: &aux_delimiter fi &tag[i]&":"&
-      if     string  scantokens(var[i]): scantokens(var[i])
-      elseif numeric scantokens(var[i]): decimal(scantokens(var[i])) fi
-    endfor
-    for i=1 upto info_num: &aux_delimiter&info[i] endfor;
+  for i=1 upto aux_max:  exitif tag[i]="";
+    if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi &
+    if     string  scantokens(var[i]): scantokens(var[i])
+    elseif numeric scantokens(var[i]): decimal(scantokens(var[i])) fi
+  endfor
+  if sw_auxfix=0: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 mc_num:=first_def_number;
@@ -759,7 +771,7 @@ 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 mol_check=
-  hide_H:=warning_cnt:=calc_weight:=calc_weightp:=0; calc_formula:="";
+  hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0; cal_FM:="";
   for i=1 upto tbl_max: sumA[i]:=0; endfor
   for i=1 upto cntA: knownA:=nA:=0;
     for j=1 upto cntB: if     (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2;
@@ -782,16 +794,16 @@ def mol_check=
   for i=1 upto tbl_max:
     if sumA[i]>=1:
       tmp_wtp:=(wtA[i]/100)*sumA[i];
-      if (tmp_wtp<=40)and(calc_weightp<=40): calc_weight:=calc_weight+(wtA[i]*sumA[i]);
-      else: calc_weightp:=calc_weightp+tmp_wtp; fi
-      calc_formula:=calc_formula&stripP(tblA[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
+      if (tmp_wtp<=40)and(cal_MWp<=40): cal_MW:=cal_MW+(wtA[i]*sumA[i]);
+      else: cal_MWp:=cal_MWp+tmp_wtp; fi
+      cal_FM:=cal_FM&stripP(tblA[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
     fi
   endfor
 enddef;
 %------------------------------------------------------------------------------------------------
 def checklist_out=
-  nA:=0; calc_weight_str:="";
-  message "% Molecular name = "& mol_name;
+  nA:=0; cal_MW_str:="";
+  message "% Molecular name = "& inf_EN;
   message "%  There were "&fdr(3)(warning_cnt)&
           " warnings / Expanded command count= "&decimal(cntMC[0]);
   message "%  width * height = " & fdr(8)(max_x-min_x)&" * "&fdr(8)(max_y-min_y);
@@ -806,22 +818,22 @@ def checklist_out=
   for i=1 upto cntB: if lineB[i]<>0: message "% "&fdr(3)(incr nA)&" "&fdr(3)(sB[i])&
                      " -> "&fdr(3)(eB[i])&" ("&fdr(3)(bondC[i]-si+1)&")"; fi endfor
   message "%Fomula / Molecular weight ---------------------------------------";
-  if    calc_weightp<=40: calc_weight_str:=fdr(10)(calc_weight); 
-  else: calc_weight_str:=fdr(10)(calc_weightp)&" * 100"; fi
+  if    cal_MWp<=40: cal_MW_str:=fdr(10)(cal_MW); 
+  else: cal_MW_str:=fdr(10)(cal_MWp)&" * 100"; fi
   for i=1 upto tbl_max:
     if sumA[i]>=1:
        message "% "&fixed_l(4)(stripP(tblA[i]))&"("&fdr(9)(wtA[i])&") * "&fdr(6)(sumA[i])&" = "
        if tmp_wtp<=40: &fdr(12)(wtA[i]*sumA[i]); else: &fdr(12)(tmp_wtp)&" * 100"; fi fi  endfor
-  message "% Weight  Calc: " &calc_weight_str &" / Input: "
-    if mol_weight>0: &decimal(mol_weight) &" / weight gap= " &decimal(calc_weight-mol_weight) fi;
-  message "% Fomula  Calc: "&calc_formula&" / Input: "
-    if mol_formula<>"":&mol_formula&" / "& 
-      if mol_formula=calc_formula: "MACTCH" else: "NOT MACTCH" fi fi;
+  message "% Weight  Calc: " &cal_MW_str &" / Input: "
+    if inf_MW>0: &decimal(inf_MW) &" / weight gap= " &decimal(cal_MW-inf_MW) fi;
+  message "% Fomula  Calc: "&cal_FM&" / Input: "
+    if inf_FM<>"":&inf_FM&" / "& 
+      if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
   message "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%";
 enddef;
 %------------------------------------------------------------------------------------------------
 def MOLfileout=
-  mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&mol_name&".mol";
+  mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&inf_EN&".mol";
   printf ""; printf "  -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
   printf fdr(3)(cntA)&fdr(3)(cntB)&"  0  0  0  0  0  0  0  0999 V2000";
   for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/BL)& fdr(10)(ypart(posA[i])/BL)&