mcf2graph (15jan17)

git-svn-id: svn://tug.org/texlive/trunk@42970 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 41 insertions, 26 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index d89c74fa161..86aed79aff3 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.07     Copyright (c) 2013-2017   Akira Yamaji
+% mcf2graph ver 4.08     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,
@@ -34,7 +34,7 @@ message " This is mcf2graph ver 4.0  2017.1";
 %-------------------------------------------------------------------------------------------------
 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[],
-        tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
+        tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
 string  tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
 picture atom_font[],mol_stru[];
 %-------------------------------------------------------------------------------------------------
@@ -744,17 +744,17 @@ Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U");
 plus:='("+"); minus:='("-"); HH:='("H{_2_}"); NH:='(N,*/*H); NnoH:='(); SO:='(S,//O);
 SOO :='(S,//O^-35,//O^35); 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_}"); NMe:=N!:='(N,/Me); tBu:='(60,-2\,-3*,60); iPr:='(60,-2\);
-OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:='(O,!,iPr); 
-SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:='(S,!,iPr);
+SO3:='("S{O_3_}"); NMe:=N!:='(N,/Me); iPr:=Me!:='(60,-2\); tBu:='(60,-2\,-3*,60);
+OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:=OMe!:='(O,!,iPr); 
+SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:=SMe!:='(S,!,iPr);
 COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!);
 OCOMe:=OCO!:='(O,!,//O,!); COOEt:=COO!2:='(//O,!,O,!2);
-COOiPr:='(//O,!,O,!,iPr);  COOPr:=COO!3:='(//O,!,O,!3);
-COOtBu:='(//O,!,O,!,tBu); NMeMe:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
-NHiPr:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHH:='(N,/H,!,H);
+COOiPr:=COOMe!:='(//O,!,O,!,iPr); COOPr:=COO!3:='(//O,!,O,!3);
+COOtBu:='(//O,!,O,!,tBu); NMeMe:=NMe!:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
+NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHH:='(N,/H,!,H);
 NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!2); !NH!:='(!,NH,!); !CO!:='(!,//O,!);
 !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe); !COOH:='(!,COOH);
-!CH3:='(!,"C{H_3_}"); !CN:='(!,CN); !iPr:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
+!CH3:='(!,"C{H_3_}"); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
 !?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6);
 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);O_H:='(O,!,H);CO_H:='(//O,!,H);
@@ -911,8 +911,9 @@ def bond_check(expr a)(text s)=
 enddef;
 vardef stripP(expr a)=if length(a)=4: substring (1,3) of a else: a fi enddef;
 %==================================================================================================
-def STa(expr a,b)=
-  tbl_atom_str[incr tbl_cnt]:=a; tbl_atom[tbl_cnt]:=0; tbl_atom_wt[tbl_cnt]:=b;
+def STa(expr a,b,c)=
+  tbl_atom_str[incr tbl_cnt]:=a; tbl_atom[tbl_cnt]:=0;
+  tbl_atom_wt[tbl_cnt]:=b; tbl_atom_mi[tbl_cnt]:=c;
 enddef;
 %----------------------------------------------------------------------------------
 def STb(expr a)(text s)=
@@ -925,13 +926,22 @@ def STb(expr a)(text s)=
 enddef;
 %==================================================================================================
 tbl_cnt:=0;
-STa("C"   ,12.0107);  STa("H"   ,1.00794);    STa("{Al}",26.9815);   STa("{As}",74.9236);
-STa("B"   ,10.811);   STa("{Br}",79.904);     STa("{Ca}",40.078);    STa("{Cl}",35.453);
-STa("{Cu}",63.546);   STa("D"   ,2.012);      STa("F"   ,18.9984);   STa("{Fe}",55.845);
-STa("{Hg}",200.59);   STa("I"   ,126.90447);  STa("K"   ,39.0983);   STa("{Li}",6.941);
-STa("{Mg}",24.305);   STa("N"   ,14.0067);    STa("{Na}",22.98977);  STa("{Ni}",58.693);
-STa("O"   ,15.9994);  STa("P"   ,30.973761);  STa("S"   ,32.065);    STa("{Si}",28.0855);
-STa("{Sn}",118.71);   STa("{Ti}",47.867);     STa("{Zn}",65.409);
+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("{Na}",22.98977,  22.9897692820);
+STa("{Ni}",58.693,     57.93534241);    STa("O"   ,15.9994,   15.99491461957);
+STa("P"   ,30.973762,  30.97376199842); STa("S"   ,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");
@@ -952,13 +962,13 @@ enddef;
 %==================================================================================================
 def proc_calc_out=
   begingroup
-  save warning_cnt,cal_MW,cal_MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,cnt_hide_H,
+  save warning_cnt,cal_MW,MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,cnt_hide_H,
        inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
   numeric sumA[],bondC[],hideH[];
-  string cal_FM,cal_MW,cal_MW_str,sumA,s_tag,s_var,
+  string cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,sumA,s_tag,s_var,
          inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
   inf_NO:=inf_EN:=inf_JN:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:=inf_MW:="";
-  cal_MW:=cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=cal_MW_num:=cal_MWp:=0;
+  cal_MW:=cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=MW_num:=MI_num:=MWp:=0;
   %------------------------------------------------------------------------------------------
   proc_get_info;
   for i=1 upto tbl_cnt: sumA[i]:=0; endfor
@@ -1001,12 +1011,14 @@ def proc_calc_out=
   sumA[2]:=sumA[2]+cnt_hide_H;
   for i=1 upto tbl_cnt:
     if sumA[i]>=1:
-      nA:=tbl_atom_wt[i]/100*sumA[i]; cal_MWp:=cal_MWp+nA;
-      if (cal_MWp<40)and(nA<40):  cal_MW_num:= cal_MW_num+tbl_atom_wt[i]*sumA[i]; fi
+      nA:=tbl_atom_wt[i]/100*sumA[i]; MWp:=MWp+nA;
+      if (MWp<40)and(nA<40): MW_num:= MW_num+tbl_atom_wt[i]*sumA[i];
+                             MI_num:= MI_num+tbl_atom_mi[i]*sumA[i]; fi
       cal_FM:=cal_FM&stripP(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
     fi
   endfor
-  cal_MW:=substring (0,8) of decimal(cal_MW_num);
+  cal_MI:=substring (0,10) of decimal(MI_num);
+  cal_MW:=substring (0,8)  of decimal(MW_num);
   if sw_auxout=1:    proc_auxfile_out;   fi
   if sw_checklist=1: proc_checklist_out; fi
   if sw_MOLout=1:    proc_MOLfile_out;    fi
@@ -1061,7 +1073,9 @@ def proc_checklist_out=
     fi
   endfor
   message "%------------------------------------------------------------------";
-  if cal_MWp<=40: cal_MW_str:=cal_MW; else: cal_MW_str:=fdr(10)(cal_MWp)&" * 100"; fi
+  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];
@@ -1070,8 +1084,9 @@ def proc_checklist_out=
        if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
      fi
   endfor
+  message "% Mono isotopic:" &cal_MI_str;
   message "% Weight  Calc: " &cal_MW_str &" / Input: "
-    if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW_num-scantokens(inf_MW)) fi;
+    if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(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 "%==================================================================";