mcf2graph (15nov16)

git-svn-id: svn://tug.org/texlive/trunk@42515 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 166 insertions, 109 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 4a110f441a0..01d2d083e29 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.04     Copyright (c) 2013-2016   Akira Yamaji
+% mcf2graph ver 4.05     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,
@@ -32,7 +32,7 @@
 tracingstats:=1;
 message " This is mcf2graph ver 4.0  2016.11";
 %-------------------------------------------------------------------------------------------------
-newinternal nA,nB,nC,nD,nE,nF,def_num,def_int,tbl_cnt;
+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[];
 string  tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
@@ -88,11 +88,10 @@ def_int_start:=3000;     % 3000 => 4000   for internal definition    (max 1000)
 %--------------------------------------------------------------------------------------------------
 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,_tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_set_psA,
-  _stack_reset,_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,
-  _pop,_size_a);
-def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,bz,zf,zb,dt,no,ar,vf,vb,wv,nl,si_,wf_,wb_,bd_);
+  _dl,_N,_O,_S,_H,_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,_set_psA,_stack_reset,
+  _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,_size_a);
+def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
 %--------------------------------------------------------------------------------------------------
 def parameter_list=
   sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout,
@@ -115,17 +114,16 @@ def restore_par(text t)=  nA:=0;
 def beginfont(text s)=
   store_par(parameter_list);
   begingroup
-  save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,
-       posB,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info,pT;
+  save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,
+       posBs,posBe,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info,pT;
   numeric lineB[],sB[],eB[],angB[],angA[],lenB[],ang_br[],numS[];
-  pair posB[],posA[],posM[][],pT;
+  pair posA[],posM[][],pT,posBs,posBe;
   string info[];
   %------------------------------------------------------------------------------------------------
   for i:=1 upto max_inf_num: info[i]:=":"; endfor
-  f_beginchar:=inf_num:=cntM:=0;
+  f_ext:=inf_num:=cntM:=0;
   for list=s: info[incr inf_num]:=list; endfor
   char_num:=char_num+1;
-  posM[0][0]:=(0,0);
 enddef;
 %==================================================================================================
 def endfont=
@@ -151,9 +149,10 @@ def endfont=
     draw_frame(pT,nA,nB,thickness_font_frame);  fi
   if sw_font_frame=4: draw_corner(w,h,thickness_font_frame); fi
   if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): proc_calc_out; fi
-  for i=0 upto cntM:
+  for i=1 upto cntM:
     addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
   endfor
+  if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi
   endchar;
   clearit;
   endgroup;
@@ -180,9 +179,9 @@ def set_def_MC=
   def {  == (_push,1) enddef; def }  == (_pop,1)  enddef;
   def {{ == (_push,0) enddef; def }} == (_pop,0)  enddef;
   def | == {,} enddef; def || == (_stack_reset,0) 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;
-  def **secondary n == (_postE,n) enddef; def */*secondary n == (_postF,n) 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;
+  def */*secondary n == (_postE,n) enddef;  def **secondary n == (_postF,n) enddef;
 enddef;
 %=================================================================================================
 vardef '(text s)= ''(incr def_num)(s); def_num enddef;
@@ -274,7 +273,7 @@ vardef @@(text t)(expr s)=
        for list==t::
           if     s==N:: PA(_N,list) elseif s==O:: PA(_O,list) elseif s==S:: PA(_S,list)
           else::        PA(_set_adr,list) PA(_chg_atom,s) fi  endfor
-    elseif s==NH::  for list==t:: if numeric  list:: PAs((_N,list),~~no,'`_size_a,(_H,list))
+    elseif s==NH::  for list==t:: if numeric  list:: PAs((_N,list),~~nl,'`_size_a,(_H,list))
                                  elseif pair list:: PAs(list) fi  endfor
     elseif s==SOO:: for list==t:: PAs((_S,list),(_set_adr,list),
                                   ^^35,~~dm,(_set_psA,O),^^-35,~~dm,(_set_psA,O))  endfor
@@ -287,7 +286,8 @@ vardef @@(text t)(expr s)=
       if numeric list::
         if     nE==_postA::            elseif nE==_postB:: PAs(~~dm)
         elseif nE==_postC:: PAs(~~wf)  elseif nE==_postD:: PAs(~~zf)
-        elseif nE==_postE:: PAs(~~nl)  elseif nE==_postF:: PAs(~~no) fi
+        elseif nE==_postE:: PAs(~~nl)  elseif nE==_postF:: PAs(~~0)
+        fi
         PA(_set_adr,list)  PA(_set_psA,nF)
       elseif pair list:: PAs(list) fi
     endfor
@@ -302,8 +302,9 @@ def EXT(text s)=
   begingroup
   save w,h,wd,ht,n,p; pair p[];
   w:=font_wd; h:=font_ht; wd:=w-2margin_left_right; ht:=h-2margin_top_bottom;
-  p0:=(margin_left_right,margin_top_bottom);  n:=cntM; for i=1 upto n: p[i]:=posM[1][i]; endfor
-  s addto mol_stru[0] also currentpicture; clearit;
+  p0:=(margin_left_right,margin_top_bottom);  n:=cntM;
+  for i=1 upto n: p[i]:=posM[1][i]; endfor
+  s addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
   endgroup;
 enddef;
 %--------------------------------------------------------------------------------------------------
@@ -319,10 +320,10 @@ def MCf(text s)= MCd(1,1)(.5,.5)(s) enddef;  % MC fill draw
 %-------------------------------------------------------------------------------------------------
 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_lineT,f_rotT,f_lenT,f_envT,angT,tempB,
-       glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,lenB,
-       ps_adr,ps_com,op_com,op_par,op_cnt,crR,colorA,colorB;
+  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_lineT,f_rotT,f_lenT,f_envT,angT,tempB,glu,xpos,ypos,
+       str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,op_com,op_par,op_cnt,crR,
+       colorA,colorB;
   %-----------------------------------------------------------------------------------------------
   save PA,PAs,PP,PG;
   def PA(expr a,b)= comD[def_int][incr nA]:=a; parD[def_int][nA]:=b; enddef;
@@ -386,11 +387,16 @@ enddef;
 %-------------------------------------------------------------------------------------------------
 def ps_put(expr n,p)=
   ps_adr[incr cntP]:=n; ps_com[cntP]:=p; op_cnt[cntP]:=0;
-  if lineT<>0:  PP(_tmp_line,lineT) fi   if rotT<>0:   PP(_rot_ang,rotT) fi
-  if lenT<>crR: PP(_chg_len,lenT) fi     if envT<>hz:  PP(_chg_env,envT) fi
-  if lineT=nl:  PP(_tmp_len,0) elseif lineT=no: PP(_adj_ang,0) fi PP(_mk_bond,0)
-  if f_lineT=0: lineT:=si; fi  if f_lenT=0: lenT:=crR; fi 
-  if f_rotT=0:  rotT:=0;   fi  if f_envT=0: envT:=hz;  fi
+  if lineT<>0:  PP(_tmp_line,lineT) fi
+  if rotT<>0:   PP(_rot_ang,rotT) fi
+  if lenT<>crR: PP(_chg_len,lenT) fi
+  if envT<>hz:  PP(_chg_env,envT) fi
+  if lineT=nl:  PP(_chg_len,_size_a) PP(_adj_ang,0) fi
+  if lineT<>0:  PP(_mk_bond,0) fi
+  if f_lineT=0: lineT:=si; fi
+  if f_lenT=0:  lenT:=crR; fi 
+  if f_rotT=0:  rotT:=0;   fi
+  if f_envT=0:  envT:=hz;  fi
 enddef;
 %-------------------------------------------------------------------------------------------------
 def ps_get(expr n)=
@@ -472,14 +478,16 @@ def proc_bond_atom(expr n)=
     elseif par=0: temp_len:=bondL; fi
   elseif com=_pop: if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; bondL:=stkL[adrS];
                    elseif par=0: bondL:=temp_len; fi
-  elseif com=_mk_bond:    if (par=0)and(rotT<>0): rotT:=0; fi  add_atom;
-  elseif com=_set_adr:    adrT:=par;
-  elseif com=_set_atom:   strAT:=par;
-  elseif com=_set_psA:    ps_put(getA(adrT),par);
-  elseif (com>=_postA)and(com<=_postF):
-    if     com=_postA: elseif com=_postB: lineT:=dm; elseif com=_postC: lineT:=wf;
-    elseif com=_postD: lineT:=zf; elseif com=_postE: lineT:=nl;
-    elseif com=_postF: lineT:=no; lenT:=_size_a; fi  ps_put(cntA+1,par);
+  elseif com=_mk_bond:  if (par=0)and(rotT<>0): rotT:=0; fi  add_atom;
+  elseif com=_set_adr:  adrT:=par;
+  elseif com=_set_atom: strAT:=par;
+  elseif com=_set_psA:  ps_put(getA(adrT),par);
+  elseif com=_postA:            ps_put(cntA+1,par);
+  elseif com=_postB: lineT:=dm; ps_put(cntA+1,par);
+  elseif com=_postC: lineT:=wf; ps_put(cntA+1,par);
+  elseif com=_postD: lineT:=zf; ps_put(cntA+1,par);
+  elseif com=_postE: lineT:=nl; ps_put(cntA+1,par);
+  elseif com=_postF: lineT:=0;  ps_put(cntA+1,par);
   elseif com=_jp_bond:     tempB:=getB(par); sB[cntB+1]:=sB[tempB]; f_bra:=1;
   elseif com=0or_jp_atom:  termA;  sB[cntB+1]:=getA(par); f_bra:=1;
   elseif com=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -525,28 +533,28 @@ enddef;
 def proc_skeleton=
   adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=0;
   envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=stkM[0]:=0; lineT:=si;
-  angA[0]:=angB[0]:=ang_br[0]:=0; posA[0]:=posB[0]:=posB[1]:=(0,0);
+  angA[0]:=angB[0]:=ang_br[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
   for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
   %----------------------------------------------------------------------------------------------
   for i=1 upto cntD[0]:
   com:=comD[0][i]; par:=parD[0][i];
-  if com=_push: if par=1: stkM[adrS]:=envB; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA;
+  if com=_push: if     par=1: stkM[adrS]:=envB; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA;
                           stkB[adrS]:=adrB:=cntB;
                 elseif par=0: temp_len:=bondL; fi
   elseif com=_pop:     if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; envB:=stkM[adrS];
                        elseif par=0: temp_len:=bondL; fi
-  elseif com=_jp_bond:     tempB:=getB(par); posB[cntB+1]:=posA[sB[tempB]];
-                           angT:=angB[tempB]-180; f_bra:=1; rotT:=0;
-  elseif com=0or_jp_atom:  termB; adrT:=getA(par); posB[cntB+1]:=posA[adrT];
+  elseif com=_jp_bond:  tempB:=getB(par); posBs:=posA[sB[tempB]];
+                        angT:=angB[tempB]-180; f_bra:=1; rotT:=0;
+  elseif com=0or_jp_atom:  termB; adrT:=getA(par); posBs:=posA[adrT];
                            angT:=ang_br[adrT]; f_bra:=1; rotT:=0;
-  elseif com=_jp_atom_abs: adrT:=par; posB[cntB+1]:=posA[adrT];
+  elseif com=_jp_atom_abs: adrT:=par; posBs:=posA[adrT];
                            angT:=ang_br[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
-  elseif com=_adj_ang:     if (angT<40)or(angT>320): angT:=0; elseif angT<140: angT:=90;
-                           elseif angT<220: angT:=180; else: angT:=270; fi
-  elseif com=_mk_bond:     if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
-  elseif com=_rot_ang:     angT:=(angT+par) mod 360;
-  elseif com=_tmp_rot:     rotT:=par;
-  elseif (com>=_postA)and(com<=_postF): rotT:=0;
+  elseif com=_adj_ang:  if (angT<40)or(angT>320): angT:=0; elseif angT<140: angT:=90;
+                        elseif angT<220: angT:=180; else: angT:=270; fi
+  elseif com=_mk_bond:  if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
+  elseif com=_rot_ang:  angT:=(angT+par) mod 360;
+  elseif com=_tmp_rot:  rotT:=par;
+  elseif (com>=_postA)and(com<=_postE): rotT:=0;
   elseif com=_chg_env: envB:=par;
   elseif com=_tmp_env: envT:=par;
   elseif com=_set_clr: f_clr:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
@@ -560,16 +568,24 @@ def proc_skeleton=
 enddef;
 %-------------------------------------------------------------------------------------------------
 def add_bond(expr m)=
-  cntB:=cntB+1; if m=_arg_ang: nA:=proc_env(angT,envB,60,-60); else: nA:=m; fi
-  if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posB[cntB]; angA[cntA]:=angT;
-               if nA>=0: ang_br[cntA]:=angT+nA/2-90; else: ang_br[cntA]:=angT+nA/2+90; fi
-  else: f_bra:=0; fi
-  angB[cntB]:=angT:=(angT+nA) mod 360;
-  if f_end=0: if lenB[cntB]=_size_a: posB[cntB+1]:=sfB(posB[cntB],atom_wd,angT);
-             else: nA:=lenB[cntB];glu:=0; if nA<0: nA:=-nA; glu_c(adrT);glu_c(cntA+1); fi
-             posB[cntB+1]:=sfB(posB[cntB],nA*bond_len+glu,angT); fi
-             posA[cntA+1]:=posB[cntB+1]; f_term:=0;
-  else: f_end:=0; f_term:=1; fi
+  if m=_arg_ang: nA:=proc_env(angT,envB,60,-60); else: nA:=m; fi
+  if f_bra=0:
+    adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
+    if nA>=0: ang_br[cntA]:=angT+nA/2-90; else: ang_br[cntA]:=angT+nA/2+90; fi
+  else: f_bra:=0;
+  fi
+  angB[cntB+1]:=angT:=(angT+nA) mod 360;
+  if f_end=0:
+    if lenB[cntB+1]=_size_a: posBe:=sfB(posBs,atom_wd,angT);
+    else:
+      nA:=lenB[cntB+1];glu:=0; if nA<0: nA:=-nA; glu_c(adrT); glu_c(cntA+1); fi
+      posBe:=sfB(posBs,nA*bond_len+glu,angT);
+    fi
+    posA[cntA+1]:=posBe; f_term:=0;
+  else:
+    f_end:=0; f_term:=1;
+  fi
+  cntB:=cntB+1; posBs:=posBe;
 enddef;
 %==================================================================================================
 vardef getA(expr n)=
@@ -581,41 +597,41 @@ 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 proc_cyc(expr n)= add_bond(angle(posA[n]-posB[cntB+1])-angT);  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;
 vardef proc_env(expr n,m,a,b)=  r:=(n mod 360);
-  if m>=def_emb_start: parD[m][cntB-temp_cntB-1] else:
+  if m>=def_emb_start: parD[m][cntB-temp_cntB] else:
     if     m=hz:if r=0:a elseif r<=90:b elseif r<=180:a elseif r<270:b  else:a fi
     elseif m=vt:if r=0:b elseif r<90:a  elseif r<=180:b elseif r<=271:a else:b fi
     elseif (m>=-180)and(m<=180): m fi fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_atom(expr n,p,r,s,WD)=
+def draw_atom(expr NUM,POS,ANG,STR,WD)=
   begingroup
   save pA,pT,dx;
   pair pA,pT;
   %----------------------------------------------------------------------------------------------
-  if ((r mod 360)<=90+1)or((r mod 360)>=270-1): dx:=1; else: dx:=-1; fi
-  pT:=p-(.5atom_wd*dx*WD,.5atom_wd);
+  if ((ANG mod 360)<=90+1)or((ANG mod 360)>=270-1): dx:=1; else: dx:=-1; fi
+  pT:=POS-(0.5atom_wd*dx*WD,0.5atom_wd);
   nE:=nC:=0;
-  for i=0 upto length(s)-1:
-    nB:=ASCII(pic_c(i,s));
-    if dx<0: if nB=par_s:k:=i+1; nC:=1; forever:exitif pic_c(i+(incr nC),s)="}";endfor fi
-             if nC>0: nB:=ASCII(pic_c(k+(decr nC),s)); fi
+  for i=0 upto length(STR)-1:
+    nB:=ASCII(pic_c(i,STR));
+    if dx<0: if nB=par_s:k:=i+1; nC:=1; forever:exitif pic_c(i+(incr nC),STR)="}";endfor fi
+             if nC>0: nB:=ASCII(pic_c(k+(decr nC),STR)); fi
     fi
     if     nB=score_u: if nE=0: nE:=-.5; else: nE:=0; fi;
     elseif nB=hat:     if nE=0: nE:= .5; else: nE:=0; fi;
     elseif (nB<>par_s)and(nB<>par_e):
       nA:=atom_wd*tbl_char_wd[nB];
-      pA:=pT+(.5*((dx-1)*nA),nE*atom_wd);
+      pA:=pT+(0.5*((dx-1)*nA),nE*atom_wd);
       if sw_atom_frame=1: draw_frame(pA,nA,atom_wd,0.1pt); fi
       if (sw_numberA>=1)or(sw_numberB>=1):
         erase fill unitsquare xscaled nA yscaled atom_wd shifted pA wpcs 0.01pt; fi
       addto currentpicture also atom_font[nB]
-         shifted (pA-(0,atom_wd*tbl_char_dp[nB])) Cp(colorA[n]);
+         shifted (pA-(0,atom_wd*tbl_char_dp[nB])) Cp(colorA[NUM]);
       pT:=pT+(nA*dx,0);
     fi
   endfor
@@ -874,10 +890,13 @@ def blank_str:= "            " enddef;
 vardef fixed_r(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef;
 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;
-def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s&" !!!"; enddef;
-def B_check(expr s)(expr t)(expr n)=
-  if strD[numS[s]]=t: if bond_cnt>n:
-    warning(fdr(4)(s)&" ["&strD[numS[s]]&"] has "&fdr(3)(bond_cnt)&" bonds"); fi fi
+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 else: a fi enddef;
 %==================================================================================================
@@ -895,12 +914,13 @@ 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);  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);
 %--------------------------------------------------------------------------------------------------
 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");
@@ -921,26 +941,45 @@ enddef;
 %==================================================================================================
 def proc_calc_out=
   begingroup
-  save warning_cnt,cal_MW,cal_MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,hide_H,
+  save warning_cnt,cal_MW,cal_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[];
+  numeric sumA[],bondC[],hideH[];
   string cal_FM,cal_MW_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_str:=cal_FM:=""; hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0;
+  cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0;
   %------------------------------------------------------------------------------------------
   proc_get_info;
   for i=1 upto tbl_cnt: sumA[i]:=0; endfor
-  for i=1 upto cntA: knownA:=bond_cnt:=0;
-    for j=1 upto cntB: if     (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2;
-                       elseif (lineB[j]=tm): bondC[j]:=3; elseif lineB[j]=nl: bondC[j]:=0;
-                       elseif lineB[j]=0: bondC[j]:=0; else: bondC[j]:=1; fi
-                       if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor
+  for i=1 upto cntA:
+    knownA:=bond_cnt:=0;
+    for j=1 upto cntB:
+      if     (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2;
+      elseif lineB[j]=tm: bondC[j]:=3;
+      elseif (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0;
+      else: bondC[j]:=1;
+      fi
+      if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi
+    endfor
     Bcnt[i]:=bond_cnt;
     if strD[numS[i]]="": strD[numS[i]]:="C"; fi
-    if strD[numS[i]]="C": if bond_cnt<4: hide_H:=hide_H+(4-bond_cnt); fi fi
-    B_check(i)("C")(4); B_check(i)("H")(1);    B_check(i)("O")(2);
-    B_check(i)("F")(1); B_check(i)("{Cl}")(1); B_check(i)("Br}")(1);
+    if (strD[numS[i]]="C")and(bond_cnt<4):
+      hideH[i]:=4-bond_cnt; cnt_hide_H:=cnt_hide_H+hideH[i]; else: hideH[i]:=0;
+    fi
+    if     strD[numS[i]]="C":       bond_check(i)(1,2,3,4);
+    elseif strD[numS[i]]="N":       bond_check(i)(3,5);
+    elseif strD[numS[i]]="H":       bond_check(i)(1);
+    elseif strD[numS[i]]="O":       bond_check(i)(2);
+    elseif strD[numS[i]]="S":       bond_check(i)(2,4,6);
+    elseif strD[numS[i]]="P":       bond_check(i)(5);
+    elseif strD[numS[i]]="OH":      bond_check(i)(1);
+    elseif strD[numS[i]]="COOH":    bond_check(i)(1);
+    elseif strD[numS[i]]="CN":      bond_check(i)(1);
+    elseif strD[numS[i]]="N{H_2_}": bond_check(i)(1);
+    elseif strD[numS[i]]="F":       bond_check(i)(1);
+    elseif strD[numS[i]]="{Cl}":    bond_check(i)(1);
+    elseif strD[numS[i]]="{Br}":    bond_check(i)(1);
+    fi
     for j=1 upto tbl_cnt:
       if strD[numS[i]]=tbl_atom_str[j]:
         if tbl_atom[j]=0: sumA[j]:=sumA[j]+1;
@@ -948,12 +987,11 @@ def proc_calc_out=
         knownA:=1; fi  endfor
     if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
   endfor
-  sumA[2]:=sumA[2]+hide_H;
+  sumA[2]:=sumA[2]+cnt_hide_H;
   for i=1 upto tbl_cnt:
     if sumA[i]>=1:
-      tmp_wtp:=(tbl_atom_wt[i]/100)*sumA[i];
-      if (tmp_wtp<=40)and(cal_MWp<=40): cal_MW:=cal_MW+(tbl_atom_wt[i]*sumA[i]);
-      else: cal_MWp:=cal_MWp+tmp_wtp; fi
+      nA:=tbl_atom_wt[i]/100*sumA[i]; cal_MWp:=cal_MWp+nA;
+      if (cal_MWp<40)and(nA<40):  cal_MW:= cal_MW +tbl_atom_wt[i]*sumA[i]; fi
       cal_FM:=cal_FM&stripP(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
     fi
   endfor
@@ -969,6 +1007,7 @@ def auxtag_out=
 enddef;
 %==================================================================================================
 def proc_auxfile_out=
+  message "%["&decimal(char_num)&"]:"&inf_EN;
   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])
@@ -977,35 +1016,53 @@ def proc_auxfile_out=
   if sw_auxfix=0: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi
 enddef;
 %==================================================================================================
-def proc_checklist_out=  nA:=0;
-  message "% Molecular name = "& inf_EN;
-  message "%  warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
-  message "%  width * height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht);
+vardef round_auto(expr n)=
+  if     (n<4)  and(n>-4):   round(n*1000)/1000  elseif (n<40) and(n>-40): round(n*100)/100
+  elseif (n<400)and(n>-400): round(n*10)/10      else: round(n) fi
+enddef;
+%--------------------------------------------------------------------------------------------------
+def proc_checklist_out=
+  message "%------------------------------------------------------------------";
+  message "%  Molecular name = "& inf_EN;
+  message "%  Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+  message "%  Width * Height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht);
   message "%  Shift width * height  = "& fdr(8)(minX)&" * "&fdr(8)(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 ="&fdr(3)(hide_H);
-  message "%-----------------------------------< atom >< bond >-------";
-  for i=1 upto cntA: message "%  "&fdr(3)(i)&"  ("&fdr(10)(xpart(posA[i])/bond_len)&" ) ("&
-     fdr(10)(ypart(posA[i])/bond_len)&" )  "&fixed_l(8)(strD[numS[i]])&"  "&fdr(3)(Bcnt[i]);
+          " 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 >";
+  for i=1 upto cntA:
+    message "%  A"&fdl(4)(i)&" ("&fdr(7)(round_auto(xpart(posA[i])/bond_len))&" , "&
+            fdr(7)(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 "%Bond list---------------------------------------------------------";
-  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
+  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])&
+              " ("&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 "%Fomula / Molecular weight ---------------------------------------";
+  message "%------------------------------------------------------------------";
   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_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 tmp_wtp<=40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(tmp_wtp)&" * 100"; fi fi
+       if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
+     fi
   endfor
   message "% Weight  Calc: " &cal_MW_str &" / Input: "
     if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW-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 "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%";
+  message "%==================================================================";
 enddef;
 %==================================================================================================
 def proc_MOLfile_out=