mcf2graph (11may19)

git-svn-id: svn://tug.org/texlive/trunk@51090 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 77 insertions, 63 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 75deb69c4d4..12652c004bf 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.40     Copyright (c) 2013-2019   Akira Yamaji
+% mcf2graph ver 4.41     Copyright (c) 2013-2019   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,
@@ -18,10 +18,10 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %  mcf2graph is METAFONT/METAPOST macro package convert
 %  Molecular Coding Format(MCF) to font(pk)/eps/sgv/png/mdl molfile
-%----------------------------------------------------------------------------------------------
+%--------------------------------------------------------------------------------------------------
 % This package is located at : http://www.ctan.org/pkg/mcf2graph
 % Suggestion or request mail to : mcf2graph@gmail.com 
-%----------------------------------------------------------------------------------------------
+%--------------------------------------------------------------------------------------------------
 % Set output no image file                   : mpost -s bboxmargin=0   FILENAME
 % Set output first font only                 : mpost -s bboxmargin=1   FILENAME
 % Set outputformat to "eps"(.mps)            : mpost -s ahangle=0      FILENAME
@@ -36,7 +36,7 @@
 % Set to use plain.mp (label,arrow,atom)     : mpost -s labeloffset=2  FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message " This is mcf2graph ver 4.40  2019.03";
+message " This is mcf2graph ver 4.41  2019.05";
 %-------------------------------------------------------------------------------------------------
 newinternal char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
 numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_subst[][],
@@ -47,7 +47,7 @@ pair    save_pair[],msize,mposition,fsize,fmargin,save_mposition;
 picture mol_stru[];
 path    arrow_path,arrow_head;
 %-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=0;
+char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_extall:=0;
 sw_numberA:=sw_numberB:=sw_mframe:=sw_aux_out:=sw_expand:=sw_fframe:=sw_trimming:=0;
 sw_aframe:=sw_rep_out:=sw_mol_out:=sw_subst_off:=sw_single:=sw_auxfix:=sw_arrow:=0;
 numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20;
@@ -98,6 +98,7 @@ if (known green)and(known ahlength):
   def printf expr s= write s to out_file_name enddef;
   def # = enddef;
   def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef;
+  def ext(text TXT)= sw_extall:=sw_calc:=1; def EXTALL = TXT enddef; enddef;
   if atomfont="":    atomfont:="draw";    fi % default atom font
   if defaultfont="": defaultfont:="draw"; fi % default label font
   %-----------------------------------------------------------------------------------------
@@ -106,6 +107,7 @@ else: f_MP:=0;
   dotlabeldiam:=3bp;
   def Cp(expr s) = enddef;
   def color = transform enddef;
+  def ext(text TXT)= enddef;
   sw_arrow:=0;
   atomfont:="draw";
   defaultfont:="draw";
@@ -125,7 +127,7 @@ ratio_char_bond:=1.5;         ratio_bondgap_bond:=0.15;  ratio_zebragap_bond:=0.
 ratio_zebra_black:=0.4;       ratio_wedge_bond:=0.12;    ratio_atomgap_atom:=0.050;
 offset_thickness:=0.2bp;      offset_bond_gap:=0.3bp;    offset_zebra_gap:=0.1bp;
 offset_atom:=0.8pt;           offset_wedge:=0.4bp;
-thickness_fframe:=0.2bp;      thickness_mframe:=0.2bp;      thickness_aframe:=0.1bp;
+thickness_fframe:=0.2bp;      thickness_mframe:=0.2bp;   thickness_aframe:=0.1bp;
 max_blength:=10mm;            blength:=0;                mangle:=0;
 %--------------------------------------------------------------------------------------------------
 fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
@@ -151,7 +153,7 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li
 def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
 %--------------------------------------------------------------------------------------------------
 def parameter_list=
-  sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,
+  sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc,sw_extall,
   sw_aframe,sw_fframe,sw_subst_off,sw_single,sw_trimming,sw_arrow,sw_label_emu,
   ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,
   ratio_chain_ring,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond,ratio_thickness_char,
@@ -202,24 +204,41 @@ enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def beginfont(text s)=
   begingroup
-  save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,blen,
+  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_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
        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[],dx_A[];
   pair posA[],posM[][];
-  string info[],cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
+  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;
   %------------------------------------------------------------------------------------------------
+  def ext=ext_font enddef;
+  def add=add_mol enddef;
+  %------------------------------------------------------------------------------------------------
+  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:="";
+  %------------------------------------------------------------------------------------------------
   char_num:=char_num+1;
   store_par(parameter_list);
   for i:=1 upto max_inf_num: info[i]:=":"; endfor
   f_ext:=inf_num:=cntM:=0;
   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
+    if nA>0:
+      s_tag:=substring (0,nA) of info[j];
+      s_var:=substring (nA+1,length(info[j])) of info[j];
+      if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi
+    fi
+  endfor
+  %------------------------------------------------------------------------------------------------
   mol_stru[0]:=nullpicture;
 enddef;
 %==================================================================================================
 def endfont=
+  if (f_MP=1)and(sw_extall=1): ext_font(EXTALL); fi
   if sw_trimming>=1:
     nA:=nC:=4095; nB:=nD:=-4095;
     for i=1 upto cntM:
@@ -240,12 +259,12 @@ def endfont=
   if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0)
   else:      beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0;
   fi
-  if (sw_fframe=1)or(sw_fframe=3): EXT(draw_frame((0,0),w,h,thickness_fframe);) fi
-  if (sw_fframe=2)or(sw_fframe=3): EXT(draw_frame(p0,w0,h0,thickness_fframe);) fi
-  if sw_fframe=4: EXT(drawdot(0,0); drawdot(w,0); drawdot(w,h); drawdot(0,h);) fi
+  if (sw_fframe=1)or(sw_fframe=3): ext(draw_frame((0,0),w,h,thickness_fframe);) fi
+  if (sw_fframe=2)or(sw_fframe=3): ext(draw_frame(p0,w0,h0,thickness_fframe);) fi
+  if sw_fframe=4: ext(drawdot(0,0); drawdot(w,0); drawdot(w,h); drawdot(0,h);) fi
   for i=1 upto cntM:
     addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
-    if sw_mframe=1: EXT(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi
+    if sw_mframe=1: ext(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi
   endfor
   if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi
   endchar;
@@ -257,7 +276,7 @@ enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def set_def_MC=
   save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#,
-       |,||,|<,>|,|<=,|:,:|,_,d,w,z,inside_def_MC;
+       |,||,|<,>|,|<=,|=,=|,|:,:|,_,d,w,z,inside_def_MC;
   inside_def_MC:=1;
   _:=Me; d:=db; w:=wf; z:=zf;
   tertiarydef a=b == change_bond(a,b) enddef; 
@@ -275,7 +294,9 @@ def set_def_MC=
   def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef; def *\* == \~wv enddef;
   def |: == (_push,0) enddef; def :| == (_pop,0)  enddef;
   def |< == (_push,1) enddef; def >| == (_pop,1)  enddef;
-  def |<=primary n == ``n,(_push,1) enddef;
+  def |<=primary n == ``n,(_push,0) enddef;
+  def |=primary n == (_push,0),``n enddef;
+  def =|          == (_pop,0) enddef;
   def | == (_push,2) enddef;  def || == (_pop,2) 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;
@@ -333,13 +354,13 @@ vardef '''(text TXT)=
   sub_int    %------- Retern value -------
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def FR(expr a,b) =
+def fuse_ring(expr a,b) =
   PA(_jp_bond,a) PA(_rot_ang,180) PA(_get_len,a) PA(_push,0)
   PA(_chg_len,_ring_len) for i==1 upto b-2:: PA(_mk_bond,360 DIV b) endfor  PA(_pop,0)
   if a>=1:: PA(_cyc_eB,0) elseif a>=-999:: PA(_cyc_eB,a-b+2) else:: PA(_cyc_eB,a) fi
 enddef;
 %-------------------------------------------------------------------------------------------------
-def FFR(expr a,b,c) =
+def fuse_ring_bonds(expr a,b,c) =
   PA(_jp_bond,xpart(a)) PA(_rot_ang,180) PA(_push,0)
   if     b==6:: PA(_chg_len,0) for i==1 upto c-1:: PA(_mk_bond,60) endfor
   elseif b==5:: if     c==2:: PA(_chg_len,1.25) PA(_mk_bond,80)
@@ -348,7 +369,7 @@ def FFR(expr a,b,c) =
   PA(_pop,0) if ypart(a)<=0:: PA(_cyc_eB,ypart(a)-c+1) else:: PA(_cyc_eB,ypart(a)) fi
 enddef;
 %-------------------------------------------------------------------------------------------------
-def FRR(expr a,b,c) =
+def fuse_ring_rate(expr a,b,c) =
   PA(_jp_bond,a) PA(_rot_ang,180) PA(_push,0) PA(_chg_len,c DIV 10)
   if     b==5:: PA(_mk_bond,72-((c-9) MUL 1.5)) PA(_mk_bond,72+(c-9)) PA(_mk_bond,72+(c-9))
   elseif b==6:: PA(_mk_bond,60-(c-8)) for i==1 upto 3:: PA(_mk_bond,60+((c-8) DIV 2)) endfor
@@ -365,16 +386,16 @@ vardef change_bond(expr a,b) =
   if known b:: if numeric b::
     if (b>=si)and(b<=bd_):: if b==dl:: PP(a,_dl) else:: PX(a)(_set_line,b) fi
     elseif (b>=?3)and(b<=?20)::
-      if a>=sub_int_start:: for i==1 upto cntD[a]:: FR(parD[a][i],b-?3+3) endfor
-      else::                FR(a,b-?3+3)
+      if a>=sub_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:: FR(a,6) PA(_dl,-2) PA(_dl,-4)
-    elseif b==Ph2:: FR(a,6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
+    elseif b==Ph1:: fuse_ring(a,6) PA(_dl,-2) PA(_dl,-4)
+    elseif b==Ph2:: fuse_ring(a,6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
     elseif b==_jump_at:: PA(_jp_bond,a)
     elseif b==_connect_at:: PA(_cyc_sB,a)
     elseif comD[b][1]==_fuse::
-      if      comD[b][2]<=6::                      FFR(a,parD[b][1],comD[b][2])
-      elseif (comD[b][2]>=11)and(comD[b][2]<=15):: FRR(a,parD[b][1],comD[b][2])
+      if      comD[b][2]<=6::                      fuse_ring_bonds(a,parD[b][1],comD[b][2])
+      elseif (comD[b][2]>=11)and(comD[b][2]<=15):: fuse_ring_rate(a,parD[b][1],comD[b][2])
       fi
     fi
   elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorB,cntC)
@@ -443,10 +464,12 @@ def ext_setup=
   labeloffset:=3bp;
   save em;
   em=defaultscale*defaultsize;
-  if (defaultfont="draw")or(f_MP=0)or(sw_label_emu=1):
+  if (f_MP=0)or(sw_label_emu=1):
     save label,dotlabel;
-    def label = label_emu enddef;
+    def label    = label_emu enddef;
     def dotlabel = dotlabel_emu enddef;
+  else:
+    defaultfont:="uhvr8r";
   fi
   if (sw_arrow=0)or(f_MP=0):
     save drawarrow,drawdblarrow;
@@ -455,24 +478,7 @@ def ext_setup=
   fi
 enddef;
 %--------------------------------------------------------------------------------------------------
-def EXT(text TXT)=
-  begingroup
-  save w,h,wd,ht,n,p,am,aw;
-  pair p[];
-  ext_setup;
-  w:=xpart(fsize);
-  h:=ypart(fsize);
-  w0:=w-2margin_lr;
-  h0:=h-2margin_tb;
-  p0:=(margin_lr,margin_tb);
-  aw:=atom_wd;
-  n:=cntM;
-  for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
-  TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
-  endgroup;
-enddef;
-%--------------------------------------------------------------------------------------------------
-def ext(text TXT)=
+def add_mol(text TXT)=
   begingroup
   save w,h,n,l,p,am,aw,A,B;
   numeric A[]dir,B[]dir;
@@ -489,6 +495,23 @@ def ext(text TXT)=
   endgroup;
 enddef;
 %--------------------------------------------------------------------------------------------------
+def ext_font(text TXT)=
+  begingroup
+  save w,h,wd,ht,n,p,am,aw;
+  pair p[];
+  ext_setup;
+  w:=xpart(fsize);
+  h:=ypart(fsize);
+  w0:=w-2margin_lr;
+  h0:=h-2margin_tb;
+  p0:=(margin_lr,margin_tb);
+  aw:=atom_wd;
+  n:=cntM;
+  for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
+  TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
+  endgroup;
+enddef;
+%--------------------------------------------------------------------------------------------------
 vardef label_emu@#(expr STR,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp
   save oft,fx,fy,wds,sC,bA;
   pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt;
@@ -706,7 +729,7 @@ def MC(text TXT)=
   mol_stru[cntM]:=currentpicture;
   clearit;
   endgroup;
-  if ((sw_aux_out=1)or(sw_rep_out=1)or(sw_mol_out>=1))and(f_MP=1): proc_calc_out; fi
+  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 "count of usr ="& decimal(sub_usr) &" "& decimal(sub_usr-sub_usr_start);
 %%%%  message "count of int ="& decimal(sub_int) &" "& decimal(sub_int-sub_int_start);
@@ -1164,7 +1187,7 @@ OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:='(N!,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
 NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!x2);
 !NH!:='(!,NH,!); !CO!:='(!,//O,!); !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe);
 !COOH:='(!,COOH); !CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
-!CHO:='(!,CHO); !NO2:='(!,NO2);
+!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !F:='(!,F);
 !?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);
 %==================================================================================================
@@ -1383,22 +1406,13 @@ 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_out=
+def proc_calc=
   begingroup
   save warning_cnt,MWp,knownA,bondC,tmp_wtp,bond_cnt,cnt_hide_H;
   numeric sumA[],bondC[],hideH[];
-  string sumA,s_tag,s_var;
-  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:=MW_num:=MI_num:=MWp:=0;
+  string sumA;
+  cnt_hide_H:=warning_cnt:=num_MW:=num_MI:=MWp:=0;
   %------------------------------------------------------------------------------------------
-  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
-    if nA>0:
-      s_tag:=substring (0,nA) of info[j];
-      s_var:=substring (nA+1,length(info[j])) of info[j];
-      if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi
-    fi
-  endfor
   for i=1 upto tbl_cnt: sumA[i]:=0; endfor
   for i=1 upto cntA:
     knownA:=bond_cnt:=0;
@@ -1442,14 +1456,14 @@ def proc_calc_out=
       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];
+        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;
     fi
   endfor
-  cal_MI:=substring (0,10) of decimal(MI_num);
-  cal_MW:=substring (0,8)  of decimal(MW_num);
+  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
   if sw_rep_out=1:  proc_report_out;  fi
   if sw_mol_out>=1: proc_mol_out;     fi
@@ -1529,7 +1543,7 @@ def proc_report_out=
     fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
   printf "------------------------------------------------------------------";
   printf " Weight  Calc: " &cal_MW_str &" / Input: "
-    if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi;
+    if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi;
   printf " Fomula  Calc: "&cal_FM&" / Input: "
     if inf_FM<>"": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi;
   printf "==================================================================";