mcf2graph (3may17)

git-svn-id: svn://tug.org/texlive/trunk@44168 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 49 insertions, 34 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 3228dc57951..1dff2e0bc02 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.20     Copyright (c) 2013-2017   Akira Yamaji
+% mcf2graph ver 4.21     Copyright (c) 2013-2017   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,
@@ -28,10 +28,10 @@
 % Set outputformat to MDL Molfile : mpost -s ahangle=3  FILENAME
 % Set make first font only        : mpost -s ahlength=1 FILENAME
 % Set output report               : mpost -s ahlength=2 FILENAME
-% Set to use metapost label,arrow : mpost -s ahlength=3 FILENAME
+% Set to use plain.mp label,arrow : mpost -s ahlength=3 FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message " This is mcf2graph ver 4.2  2017.3";
+message " This is mcf2graph ver 4.2  2017.5";
 %-------------------------------------------------------------------------------------------------
 newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,def_num,def_int,tbl_cnt;
 numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
@@ -186,8 +186,8 @@ def endfont=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def set_def_MC=
-  save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||,_,
-       d,w,z,inside_def_MC;
+  save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,
+       |,||,|<,>|,|:,:|,_,d,w,z,inside_def_MC;
   inside_def_MC:=1; d:=db; w:=wf; z:=zf;
   vardef $(text a)tertiary b == $$(a)(b) enddef; tertiarydef a=b == $$(a)(b) enddef; 
   vardef @(text a)tertiary b == @@(a)(b) enddef; tertiarydef a:b == @@(a)(b) enddef;
@@ -201,9 +201,9 @@ def set_def_MC=
   tertiarydef a~b == ~~b,a enddef;  tertiarydef a>b == :>b,a enddef;
   def * == (0,1) enddef;  def \ == *,0 enddef;  def \\ == *,0~dm enddef;
   def *\ == *,0~wf enddef;  def \* == *,0~zf enddef;
-  def {  == (_push,1) enddef; def }  == (_pop,1)  enddef;
-  def {{ == (_push,0) enddef; def }} == (_pop,0)  enddef;
-  def | == {,} enddef; def || == (_stack_reset,0) enddef;
+  def |< == (_push,1) enddef; def >| == (_pop,1)  enddef;
+  def | == |<,>| enddef;      def || == (_stack_reset,0) enddef;
+  def |: == (_push,0) enddef; def :| == (_pop,0)  enddef;
   def _ == Me enddef;
   def /secondary n ==   (_postA,n) enddef;  def //secondary n == (_postB,n) enddef;
   def */secondary n ==  (_postC,n) enddef;  def /*secondary n == (_postD,n) enddef;
@@ -876,12 +876,12 @@ def_num:=def_emb_start;
 lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
 def ring expr n= <((-180 DIV n)-90),(_chg_len,0),
   for i==2 upto n:: ,(360 DIV n) endfor,(_cyc_sB,1-n) enddef;
-for i=3 upto 20: ?[i]:='({{,ring i,}}); endfor
+for i=3 upto 20: ?[i]:='(|:,ring i,:|); endfor
 Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6));
 Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
 !:=!1:='((_mk_bond,_arg_ang));
 for i=2  upto 20:
-  ![i]:='({{,(_get_len,0),! for j==2 upto i::,! endfor,}});
+  ![i]:='(|:,(_get_len,0),! for j==2 upto i::,! endfor,:|);
 endfor
 !!:='(!,(_mb,db));
 !!!:='(!,(_mb,tm));
@@ -1203,50 +1203,66 @@ vardef round_auto(expr n)=
 enddef;
 %--------------------------------------------------------------------------------------------------
 def proc_report_out=
-  message "%------------------------------------------------------------------";
-  message "%  Molecular name = "& inf_EN;
-  message "%  Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
-  message "%  Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
-  message "%  Shift width * height  = "& fdr(10)(minX)&" * "&fdr(10)(minY);
-  message "%  Bond length = "&fdr(3)(bond_len)&"   Atom size   = "&fdr(3)(atom_wd);
-  message "%  Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
+  message "------------------------------------------------------------------";
+  message " Molecular name = "& inf_EN;
+  message " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+  message " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
+  message " Shift width * height  = "& fdr(10)(minX)&" * "&fdr(10)(minY);
+  message " Bond length = "&fdr(3)(bond_len)&"   Atom size   = "&fdr(3)(atom_wd);
+  message " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
           " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H);
-  message "%------------------------------------------------------------------";
-  message "%< NO.  >(  x axis   ,   y axis   )< atom  >< bond >< hide_H >";
+  message "------------------------------------------------------------------";
+  message "< NO. >(  x axis   ,   y axis   )< atom  >< bond >< hide_H >";
   for i=1 upto cntA:
-    message "%  A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
+    message " A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
             fdr(10)(round_auto(ypart(posA[i])/bond_len))&" )  "&fixed_l(8)(strD[numS[i]])&
             "  "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) fi;
   endfor
-  message "%------------------------------------------------------------------";
-  message "%< NO.  ><  bond   (sdt)><angle + (  +-  )><length (   pt   )>";
+  message "------------------------------------------------------------------";
+  message "< NO. ><  bond   (sdt)><angle + (  +-  )><length (   pt   )>";
   for i=1 upto cntB:
     nC:=lenB[i]; if nC=_size_a: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
     if lineB[i]<>0:
       nB:=angB[i]; if nB>180: nB:=nB-360; fi
-      message "%  B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+      message " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
               " ("&fdr(3)(bondC[i]-si+1)&")"&fdr(9)(round_auto(angB[i]))&
               " ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*bond_len))&")";
     fi
   endfor
-  message "%------------------------------------------------------------------";
-  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";
+  message "------------------------------------------------------------------";
+  message "<atom>( atom wt )[ mi wt   ]  < cnt > < sum wt   >[ sum mi wt  ]";
+  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:
     if sumA[i]>=1:
        nA:=tbl_atom_wt[i]/100*sumA[i];
-       message "% "&fixed_l(4)(stripP(tbl_atom_str[i]))&"("&fdr(9)(tbl_atom_wt[i])&
-               ") * "&fdr(6)(sumA[i])&" = "
-       if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
+       nB:=tbl_atom_mi[i]/100*sumA[i];
+       message " "&
+         fixed_l(5)(stripP(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])&"]";
+       else:
+         &fdr(12)(nA)&" * 100"&"["&fdr(12)(nA)&" * 100"&"]";
+       fi
      fi
   endfor
-  message "% Monoisotopic mass: "&cal_MI_str;
-  message "% Weight  Calc: " &cal_MW_str &" / Input: "
+  message " Molecular Weight  [Mono Isotopic]  = "&
+    fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
+  message "------------------------------------------------------------------";
+  message " Weight  Calc: " &cal_MW_str &" / Input: "
     if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi;
-  message "% Fomula  Calc: "&cal_FM&" / Input: "
+  message " Fomula  Calc: "&cal_FM&" / Input: "
     if inf_FM<>"": &inf_FM&" / "&  if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
-  message "%==================================================================";
+  message "==================================================================";
 enddef;
 %==================================================================================================
 def proc_MOLfile_out=
@@ -1267,4 +1283,3 @@ enddef;
 %-------------------------------------------------------------------------------------------------
 vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%