mcf2graph (18jun18)

git-svn-id: svn://tug.org/texlive/trunk@48046 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 103 insertions, 47 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index f553da1e7dc..e2f44387b1d 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.32     Copyright (c) 2013-2018   Akira Yamaji
+% mcf2graph ver 4.33     Copyright (c) 2013-2018   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,
@@ -34,9 +34,9 @@
 tracingstats:=1;
 message " This is mcf2graph ver 4.3  2018.06";
 %-------------------------------------------------------------------------------------------------
-newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt;
+newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
 numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
-        tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],chgA[];
+        tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[];
 string  tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter,atomfont,
         save_atomfont,save_defaultfont;
 picture mol_stru[];
@@ -119,7 +119,7 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li
   _dl,_mb,_N,_O,_S,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,
   _tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_postG,_postH,
   _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,
-  _size_a,_numeric,_jump_at,_connect_at);
+  _size_a,_numeric,_jump_at,_connect_at,_set_and,_chg_charge);
 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=
@@ -199,13 +199,14 @@ def endfont=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def set_def_MC=
-  save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},
+  save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#,
        |,||,|<,>|,|<=,|:,:|,_,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; 
   tertiarydef a:b == change_atom(a,b) enddef;
   def { == '''( enddef;  let } == );
+  def &primary s == (_set_and,ASCII(s)) enddef;
   vardef $primary a == a-4095 enddef;
   def ^^primary n == (_tmp_rot,n) enddef; def ~~primary n == (_tmp_line,n) enddef;
   def '`primary n == (_tmp_len,n) enddef; def :>primary n == (_tmp_env,n) enddef;
@@ -213,8 +214,7 @@ def set_def_MC=
   def <primary n  == (_rot_ang,n) enddef;
   tertiarydef a^b == ^^b,a enddef;  tertiarydef a`b == '`b,a enddef;
   tertiarydef a~b == ~~b,a enddef;  tertiarydef a>b == :>b,a enddef;
-  def & == _connect_at enddef;
-  def @ == _jump_at enddef; def \ == @,0 enddef;
+  def # == _connect_at enddef; def @ == _jump_at enddef; def \ == @,0 enddef;
   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;
@@ -319,12 +319,17 @@ vardef change_atom(expr a,b)=
     if (b>=H)and(b<=U):: if b==N:: PP(a,_N) elseif b==O:: PP(a,_O) elseif b==S:: PP(a,_S)
                          else::    PX(a)(_chg_atom,b)
                          fi
-    elseif b==NH::    PA(_set_clr,1) PP(a,_N) PX(a)(_postH,H) PA(_set_clr,0)
-    elseif b==_jump_at:: PA(_jp_atom,a)
-    elseif b==_connect_at:: PA(_cyc,a)
+    ef b==NH::    PA(_set_clr,1) PP(a,_N) PX(a)(_postH,H) PA(_set_clr,0)
+    ef b==_jump_at:: PA(_jp_atom,a)
+    ef b==_connect_at:: PA(_cyc,a)
     fi
-  elseif pair b::  PA(_set_clr,1) PX(a)(xpart(b),ypart(b)) PA(_set_clr,0)
-  elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC)
+  ef pair b::
+    if xpart(b)==_set_and::
+      PA(_set_and,ypart(b)) PA(_chg_charge,a)
+    else::
+      PA(_set_clr,1) PX(a)(xpart(b),ypart(b)) PA(_set_clr,0)
+    fi
+  ef color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC)
   fi fi
   sub_int  %------- Retern value -------
 enddef;
@@ -465,7 +470,7 @@ def draw_dblarrow text t =
   draw arrow_path t
 enddef;
 %-------------------------------------------------------------------------------------------------
-arrow_head:=(ahlength,-(sind 0.5ahangle)*ahlength)--(0,0)--
+arrow_head:=(0,0)--(ahlength,-(sind 0.5ahangle)*ahlength)--
             (ahlength, (sind 0.5ahangle)*ahlength)--cycle;
 %-------------------------------------------------------------------------------------------------
 def ahead_angle(expr p) =
@@ -502,7 +507,7 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
   begingroup
   save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len,
        temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA,
-       glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,sA,
+       glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,sA,sC,sD,pA,
        op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX;
   %-----------------------------------------------------------------------------------------------
   def PA= sub_add enddef;
@@ -512,7 +517,8 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
   %-----------------------------------------------------------------------------------------------
   numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[],
           op_com[][],op_par[][],op_cnt[];
-  string sA;
+  string sA,sC,sD;
+  pair pA;
   %-----------------------------------------------------------------------------------------------
   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
@@ -543,18 +549,8 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
   for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
   for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
   %-----------------------------------------------------------------------------------------------
-  for i=1 upto cntA:
-    sA:=substring(3,4) of strD[numS[i]];
-    if sA="+": chgA[i]:=1; ef sA="-": chgA[i]:=-1; else: chgA[i]:=0; fi
-    if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end):
-       if     sw_numberA=2: nA:=i-numberA_start+1;
-       elseif sw_numberA=3: if numberA_end<cntA: nA:=numberA_end-i+1; else: nA:=cntA-i+1; fi
-       else:  nA:=i; fi
-       if     i<10:  draw_atom(i,posA[i],0,decimal(nA),1);
-       else:         draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1);  fi
-    elseif sw_numberB>=1:
-    else:  draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]);  fi
-  endfor
+  proc_draw_atom;
+  proc_draw_charge;
   %-----------------------------------------------------------------------------------------------
   sftX:=margin_left_right-minX+(font_wd-mol_wd-2margin_left_right)*FW;
   sftY:=margin_top_bottom-minY+(font_ht-mol_ht-2margin_top_bottom)*FH;
@@ -656,10 +652,48 @@ def char_use_check=
     endfor
   fi
 enddef;
+%-----------------------------------------------------------------------------------------------
+def proc_draw_atom=
+  for i=1 upto cntA:
+    if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end):
+       if     sw_numberA=2: nA:=i-numberA_start+1;
+       elseif sw_numberA=3: if numberA_end<cntA: nA:=numberA_end-i+1; else: nA:=cntA-i+1; fi
+       else:  nA:=i; fi
+       if     i<10:  draw_atom(i,posA[i],0,decimal(nA),1);
+       else:         draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1);  fi
+    elseif sw_numberB>=1:
+    else:  draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]);  fi
+  endfor
+enddef;
+%-------------------------------------------------------------------------------------------------
+def proc_draw_charge=
+  for i=1 upto cntA:
+    if andA[i]<>0:
+      sA:=char(andA[i]);
+      nA:=ang_br[i]+and_rot[i];
+      nC:=nA mod 90;
+      if strD[numS[i]]="": nB:=.5atom_wd;
+      else:
+        if nC<45: nB:=.85atom_wd+sind(nC)*.5atom_wd;
+        else:     nB:=.85atom_wd+cosd(nC)*.5atom_wd;
+        fi
+      fi
+      pA:=sfB(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
+      draw_char(sA,pA,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]];
+    if (sA="+")or(sC="+"): chargeA[i]:=1;
+    ef (sA="-")or(sC="-"): chargeA[i]:=-1;
+    else: chargeA[i]:=0;
+    fi
+  endfor
+enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def proc_bond_atom(expr n)=
   f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
-  stkL[0]:=bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
+  stkL[0]:=bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si; andAT:=0;
   for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
   %-----------------------------------------------------------------------------------------------
   for i=n upto cntD[0]:
@@ -700,7 +734,7 @@ def proc_bond_atom(expr n)=
   ef nC=_dl:       lineB[getB(par)]:=dl;
   ef nC=_mb:       lineB[getB(-1)]:=par;
   ef (nC=_chg_line)or(nC=_tmp_line): lineT:=par;
-  ef nC=_tmp_rot:    rotT:=par;
+  ef nC=_tmp_rot:  rotT:=par;
   ef nC=_cyc:     f_end:=getA(par); check_adrA(f_end); add_atom;
   ef nC=_cyc_eB:  f_end:=eB[getB(par)]; add_atom;
   ef nC=_cyc_sB:  f_end:=sB[getB(par)]; add_atom;
@@ -715,6 +749,9 @@ def proc_bond_atom(expr n)=
   ef nC=_term:       termA;
   ef nC=_set_colorA: colorA[getA(adrT)]:=par;
   ef nC=_set_colorB: colorB[getB(adrT)]:=par;
+  ef nC=_set_and:    andAT:=par;
+  ef nC=_chg_charge: andA[getA(par)]:=andAT; andAT:=0;
+                     if rotT<>0: and_rot[getA(par)]:=rotT; fi
   fi
   endfor
 enddef;
@@ -723,8 +760,10 @@ def add_atom=
   lineB[incr cntB]:=lineT;
   lineT:=si;
   if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi
-  if f_bra=0:  cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT; strAT:=0;
-              if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi  else: f_bra:=0; fi
+  if f_bra=0:  cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT;
+               andA[cntA]:=andAT; andAT:=strAT:=and_rot[cntA]:=0;
+               if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi
+               if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi  else: f_bra:=0; fi
   if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi
 enddef;
 %-------------------------------------------------------------------------------------------------
@@ -802,15 +841,30 @@ vardef getB(expr n)=
  if n>=1: stkB[adrS+1]+n ef n=0: tempB ef n>=-999: cntB+n+1 else: stkB[adrS]+n+4095 fi
 enddef;
 %--------------------------------------------------------------------------------------------------
-def termA= if f_term=0: if f_bra=0: numS[incr cntA]:=strAT; strAT:=0;
-           if f_MP=1: colorA[cntA]:=0; fi else: f_bra:=0; fi f_term:=1; fi enddef;
-def termB= if f_term=0: if f_bra=0:ang_br[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
+def termA=
+  if f_term=0:
+    if f_bra=0:
+      cntA:=cntA+1; numS[cntA]:=strAT; andAT:=strAT:=and_rot[cntA]:=andA[cntA]:=0;
+      if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi
+      if f_MP=1: colorA[cntA]:=0; fi
+    else: f_bra:=0;
+    fi
+    f_term:=1;
+  fi
+enddef;
+%--------------------------------------------------------------------------------------------------
+def termB=
+  if f_term=0:
+    if f_bra=0: cntA:=cntA+1; ang_br[cntA]:=angT; else:f_bra:=0; fi
+    f_term:=1;
+  fi
+enddef;
 %--------------------------------------------------------------------------------------------------
 def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT);  enddef;
 %--------------------------------------------------------------------------------------------------
-def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 180; nC:=.5tbl_str_wd[numS[n]]*atom_wd;
-                   if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC);
-                   else                :glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi  enddef;
+def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 90; nC:=.5tbl_str_wd[numS[n]]*atom_wd;
+                   if nB<45: glu:=glu+((sind(nB)*nC)++nC);
+                   else:     glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi  enddef;
 %--------------------------------------------------------------------------------------------------
 vardef proc_env(expr n,m,a,b)=  r:=(n mod 360);
   if m>=sub_emb_start: parD[m][cntB-temp_cntB] else:
@@ -962,14 +1016,14 @@ Me:='(); Et:='(!); Pr:=!x2:='(!,!); Bu:=!x3:='(!,!,!);
 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");
-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^-^}");
-F:='("F");I:='("I");
+H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P");F:='("F");I:='("I");
 Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu}");
 Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}");
 Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U");
+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^}");
 %-------------------------------------------------------------------------------------------------
@@ -1017,7 +1071,7 @@ char_size_set(.35)(.9)("i");
 char_size_set(.4)( 1)(".,:;'`^");
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def draw_char(expr CHR,POS,WD,PEN,NUM)=
-save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,pathO,pathOh,pos,dw,dwh,dwv,cdw,ppcs,sbp;
+save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,pathO,pathOh,pos,dw,dwh,dwv,cdw,ppcs,sbp,sC;
 path pathO,pathOh;
 string sC;
 pair Z[],pos;
@@ -1127,7 +1181,7 @@ ef sC="_": dwh Z03--Z21;
 ef sC="=": dwh (hP,.3aH)--(fW,.3aH); dwh (hP,.6aH)--(fW,.6aH);
 ef sC="/": dw (fW,fH)..Z01;
 ef sC="+": dwv Z19--Z14; dwh Z09--Z10;
-ef sC="*": dw Z19--Z14; dw Z09--Z10; dw (fW,fH)--Z01; dw Z13--Z21;
+ef sC="*": dw Z19--Z14; dw Z09--Z10; dw (.2aW,.2aH)--(.8aW,.8aH); dw (.2aW,.8aH)--(.8aW,.2aH);
 else:
 fi
 enddef;
@@ -1138,12 +1192,14 @@ vardef fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef
 vardef fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef;
 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
 enddef;
+%--------------------------------------------------------------------------------------------------
 vardef stripP(expr a)=
  if     length(a)=4: substring (1,3) of a
  elseif length(a)=6: substring (1,2) of a
@@ -1298,7 +1354,7 @@ def proc_report_out=
             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]) else: &"        " fi
-            if chgA[i]<>0: &fdr(8)(chgA[i]) fi;
+            if chargeA[i]<>0: &fdr(8)(chargeA[i]) fi;
   endfor
   message "------------------------------------------------------------------";
   message "< NO. ><  bond   (sdt)><angle + (  +-  )><length (   pt   )>";
@@ -1350,7 +1406,7 @@ def proc_mol_out=
   for i=1 upto cntA:
     printf fdr(10)(xpart(posA[i])/bond_len)& fdr(10)(ypart(posA[i])/bond_len)&
            fdr(10)(0)&" "&fixed_l(2)(stripP(strD[numS[i]]))&"  0  0  0  0";
-    if chgA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chgA[i]; fi
+    if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi
   endfor
   for i=1 upto cntB: if lineB[i]<>0:
     if     (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2;
@@ -1377,7 +1433,7 @@ def proc_mol_out=
   for i=1 upto cntA:
      printf "M  V30 "&decimal(i)&" "&stripP(strD[numS[i]])&" "&
             decimal(xpart(posA[i])/bond_len)&" "&decimal(ypart(posA[i])/bond_len)&" 0 0"
-            if chgA[i]<>0: &" CHG="&decimal(chgA[i]) fi;
+            if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
   endfor
   printf "M  V30 END ATOM";
   printf "M  V30 BEGIN BOND";