summaryrefslogtreecommitdiff
path: root/graphics/mcf2graph/mcf2graph.mf
diff options
context:
space:
mode:
Diffstat (limited to 'graphics/mcf2graph/mcf2graph.mf')
-rw-r--r--graphics/mcf2graph/mcf2graph.mf493
1 files changed, 214 insertions, 279 deletions
diff --git a/graphics/mcf2graph/mcf2graph.mf b/graphics/mcf2graph/mcf2graph.mf
index 8de584bebe..e514b43986 100644
--- a/graphics/mcf2graph/mcf2graph.mf
+++ b/graphics/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.45 Copyright (c) 2013-2019 Akira Yamaji
+% mcf2graph ver 4.46 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,
@@ -38,11 +38,11 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
%-------------------------------------------------------------------------------------------------
-newinternal char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
+newinternal com,par,nA,nB,nC,nD,nE,nF,nP,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_subst[][],
tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[];
-string save_str[],tbl_atom_str[],strD[],var[],tag[],out_file_name,out_file_aux,out_file_rep,
- aux_delimiter,atomfont,save_atomfont,save_defaultfont;
+string save_str[],tbl_atom_str[],strD[],var[],tag[],out_file_name,out_file_aux,
+ out_file_rep,out_file_mcl,aux_delimiter,atomfont,save_atomfont,save_defaultfont;
pair save_pair[],msize,mposition,fsize,fmargin,save_mposition;
picture mol_stru[],save_picture,temp_picture;
path arrow_path,arrow_head;
@@ -63,6 +63,7 @@ if (known green)and(known ahlength):
%-----------------------------------------------------------------------------------------
atomfont:=defaultfont:="";
out_file_aux:=jobname&"-info.aux";
+ out_file_mcl:=jobname&"-mcl.txt";
out_file_rep:=jobname&"-report.txt";
def out_file_mol= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef;
%--default ahangle=45---------------------------------------------------------------------
@@ -76,15 +77,16 @@ if (known green)and(known ahlength):
elseif ahangle=13: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
fi
%--default ahlength=4---------------------------------------------------------------------
- if ahlength=1: sw_aux_out:=1; bboxmargin:=0; % output aux file
- elseif ahlength=2: sw_aux_out:=2; bboxmargin:=0; % output aux file(fixed mode)
- elseif ahlength=3: sw_rep_out:=1; bboxmargin:=0; % output report
- elseif ahlength=5: sw_mol_out:=1; bboxmargin:=0; % output MOL(V2000)
- elseif ahlength=6: sw_mol_out:=2; bboxmargin:=0; % output MOL(V3000)
+ if ahlength=1: sw_aux_out:=1; bboxmargin:=0; % output aux file
+ elseif ahlength=2: sw_aux_out:=2; bboxmargin:=0; % output aux file(fixed mode)
+ elseif ahlength=3: sw_rep_out:=1; bboxmargin:=0; % output report
+ elseif ahlength=5: sw_mol_out:=1; bboxmargin:=0; % output MOL(V2000)
+ elseif ahlength=6: sw_mol_out:=2; bboxmargin:=0; % output MOL(V3000)
fi
%-- default bboxmargin=2------------------------------------------------------------------
- if bboxmargin=0: def shipit = enddef; % No image file
- elseif bboxmargin=1: proc_end:=1; % output first font only
+ if bboxmargin=0: def shipit = enddef; % No image file
+ elseif bboxmargin=1: proc_end:=1; % output first font only
+ elseif bboxmargin=3: def shipit = enddef;proc_end:=1; % No image file ,first font only
fi
%--default labeloffset=3------------------------------------------------------------------
if labeloffset=1: sw_arrow:=1; defaultfont:="uhvr8r"; % plain.mp label
@@ -122,10 +124,11 @@ fi
clearit;
%--------------------------------------------------------------------------------------------------
message "---------------------------------------------";
-message "This is mcf2graph ver 4.45 2019.10";
+message "This is mcf2graph ver 4.46 2019.12";
if f_MP=1:
if bboxmargin=0: message "output no image file";
elseif bboxmargin=1: message "output first font only";
+ elseif bboxmargin=3: message "no image,first only";
fi
message "jobname="&jobname;
message "numbersystem="&numbersystem;
@@ -156,7 +159,7 @@ def ext(text TXT)= sw_ext_all:=1; def EXT_ALL = TXT enddef; enddef;
def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
%--------------------------------------------------------------------------------------------------
?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1;
-ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36;
+ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36;
ratio_thickness_bond:=0.015; ratio_thickness_char:=0.1;
ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; ratio_zebragap_bond:=0.12;
ratio_zebra_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.040;
@@ -181,26 +184,24 @@ sub_usr_start:=2500; % 2500 => 2999 for user sub structure (max 500)
sub_int_start:=3000; % 3000 => 4000 for internal sub structure (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,_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,_substA,_substB,_substC,_substD,_substE,_substF,_substG,_substH,
- _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,
- _size_a,_numeric,_jump_at,_connect_at,_set_and,_chg_charge,_nop);
-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_com(-4090)(_com,_jp_atom,_jp_A_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_dl,_tmp_line,
+ _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB,
+ _substA,_substB,_substC,_substD,_substE,_substF,_substG,_substH,
+ _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,
+ _size_atom,_numeric,_jump_at,_connect_at,_set_and,_chg_charge,_nop,
+ 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_calc,sw_single,
sw_ext_all,sw_aframe,sw_fframe,sw_subst_off,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,
- ratio_wedge_bond,ratio_atomgap_atom,lonepairdiam,lonepairspace,
- blength,offset_atom,offset_wedge,max_blength,offset_zebra_gap,offset_bond_gap,
- thickness_fframe,thickness_mframe,thickness_aframe,offset_thickness,
- numberA_start,numberA_end,numberB_start,numberB_end,
- defaultsize,defaultscale,labeloffset,mangle,
+ ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond,
+ ratio_zebra_black,ratio_zebragap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,
+ lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_zebra_gap,
+ offset_bond_gap,thickness_fframe,thickness_mframe,thickness_aframe,offset_thickness,
+ numberA_start,numberA_end,numberB_start,numberB_end,defaultsize,defaultscale,labeloffset,mangle,
+ fsize,fmargin,msize,mposition,defaultfont,atomfont,
Me,Et,Pr,Bu,iPr,tBu,CH3,CF3,CCl3,CBr3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,OMe,OEt,SMe,SEt,
- !CH3,!NH2,!OH,!CHO,!COOH,!CN,!SH,!NO2,
- fsize,fmargin,msize,mposition,defaultfont,atomfont
+ !CH3,!NH2,!OH,!CHO,!COOH,!CN,!SH,!NO2
enddef;
%--------------------------------------------------------------------------------------------------
def ]]]=] ] ] enddef;
@@ -209,7 +210,7 @@ vardef pic_c(expr i,s)= substring(i,i+1) of s enddef;
vardef sfB(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
%--------------------------------------------------------------------------------------------------
def init_par(text t)=
-nA:=nB:=nC:=0;
+ nA:=nB:=nC:=0;
for list=t:
if numeric list: nA:=nA+1; save_num[nA]:=list;
elseif pair list: nB:=nB+1; save_pair[nB]:=list;
@@ -311,8 +312,8 @@ 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;
_:=Me; d:=db; w:=wf; z:=zf;
tertiarydef a=b == if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
@@ -328,21 +329,14 @@ def set_def_MC=
tertiarydef a`b == if known b:: (_tmp_len,b),a else:: _nop,a fi enddef;
tertiarydef a~b == if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
tertiarydef a>b == if known b:: (_tmp_env,b),a else:: _nop,a fi enddef;
- def # == _connect_at enddef;
- def @ == _jump_at enddef;
- def \ == @,0 enddef;
- def \\ == \~dm enddef;
- def *\ == \~wf enddef;
- def \* == \~zf 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;
- def |=primary n == (_push,0),``n enddef;
- def =| == (_pop,0) enddef;
- def | == (_push,2) enddef;
- def || == (_pop,2) enddef;
+ def | == (_com,1) enddef; def || == (_com,2) enddef; def ||| == (_com,3) enddef;
+ def |< == (_com,5) enddef; def >| == (_com,6) enddef;
+ def |: == (_com,7) enddef; def :| == (_com,8) enddef;
+ def |=primary n == |<,(_chg_len,n) enddef; def =| == >| enddef;
def /secondary n == if known n:: (_substA,n) else:: _nop fi enddef;
def //secondary n == if known n:: (_substB,n) else:: _nop fi enddef;
def */secondary n == if known n:: (_substC,n) else:: _nop fi enddef;
@@ -353,38 +347,33 @@ enddef;
%=================================================================================================
vardef '(text TXT)= read_command(incr sub_usr)(TXT); sub_usr enddef;
%-------------------------------------------------------------------------------------------------
-def read_command(expr ADR)(text TXT)=
+def read_command(expr n)(text TXT)=
begingroup
save list_cnt;
if unknown inside_def_MC:: set_def_MC fi
- cntD[ADR]:=list_cnt:=0;
+ cntD[n]:=list_cnt:=0;
for list==TXT::
- list_cnt:=list_cnt+1;
if known list::
+ list_cnt:=list_cnt+1;
if pair list::
- cntD[ADR]:=cntD[ADR]+1;
- comD[ADR][cntD[ADR]]:=xpart(list);
- parD[ADR][cntD[ADR]]:=ypart(list);
+ cntD[n]:=cntD[n]+1;
+ comD[n][cntD[n]]:=xpart(list); parD[n][cntD[n]]:=ypart(list);
elseif numeric list::
if list==_nop::
message "unknown command in "AND decimal(list_cnt);
elseif list>=sub_emb_start::
for i==1 upto cntD[list]::
- cntD[ADR]:=cntD[ADR]+1;
- comD[ADR][cntD[ADR]]:=comD[list][i];
- parD[ADR][cntD[ADR]]:=parD[list][i];
+ cntD[n]:=cntD[n]+1;
+ comD[n][cntD[n]]:=comD[list][i]; parD[n][cntD[n]]:=parD[list][i];
endfor
else::
- cntD[ADR]:=cntD[ADR]+1;
- comD[ADR][cntD[ADR]]:=_mk_bond;
- parD[ADR][cntD[ADR]]:=list;
+ cntD[n]:=cntD[n]+1;
+ comD[n][cntD[n]]:=_mk_bond; parD[n][cntD[n]]:=list;
fi
elseif string list::
- str_cnt:=str_cnt+1;
- strD[str_cnt]:=list;
- cntD[ADR]:=cntD[ADR]+1;
- comD[ADR][cntD[ADR]]:=_set_atom;
- parD[ADR][cntD[ADR]]:=str_cnt;
+ str_cnt:=str_cnt+1; strD[str_cnt]:=list;
+ cntD[n]:=cntD[n]+1;
+ comD[n][cntD[n]]:=_set_atom; parD[n][cntD[n]]:=str_cnt;
fi
else::
message "unknown command in "AND decimal(list_cnt);
@@ -399,17 +388,14 @@ vardef read_number(text TXT)=
for list==TXT::
if known list::
if numeric list::
- if list==_nop::
- message "unknown command in "AND decimal(sub_int);
+ if list==_nop:: message "unknown command in "AND decimal(sub_int);
else::
cntD[sub_int]:=cntD[sub_int]+1;
- comD[sub_int][cntD[sub_int]]:=_numeric;
- parD[sub_int][cntD[sub_int]]:=list;
+ comD[sub_int][cntD[sub_int]]:=_numeric; parD[sub_int][cntD[sub_int]]:=list;
fi
elseif pair list::
cntD[sub_int]:=cntD[sub_int]+1;
- comD[sub_int][cntD[sub_int]]:=xpart(list);
- parD[sub_int][cntD[sub_int]]:=ypart(list);
+ comD[sub_int][cntD[sub_int]]:=xpart(list); parD[sub_int][cntD[sub_int]]:=ypart(list);
fi
else::
message "unknown command in "AND decimal(sub_int);
@@ -419,79 +405,76 @@ vardef read_number(text TXT)=
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,5)
+ CP(_chg_len,_ring_len) for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor
+ CP(_com,6) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
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)
- elseif c==3:: PA(_chg_len,1.1) PA(_mk_bond,78) PA(_mk_bond,72) fi
- elseif b==4:: PA(_chg_len,1.225) PA(_mk_bond,105) fi
- PA(_pop,0) if ypart(a)<=0:: PA(_cyc_eB,ypart(a)-c+1) else:: PA(_cyc_eB,ypart(a)) fi
+ CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,5)
+ if b==6:: CP(_chg_len,0) for i==1 upto c-1:: CP(_mk_bond,60) endfor
+ elseif b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
+ elseif c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi
+ elseif b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi
+ CP(_com,6) if ypart(a)<=0:: CP(_cyc_eB,ypart(a)-c+1) else:: CP(_cyc_eB,ypart(a)) fi
enddef;
%-------------------------------------------------------------------------------------------------
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
- elseif b==7:: PA(_mk_bond,360 DIV 7-(c-8))
- for i==1 upto 4:: PA(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor
- elseif b==8:: PA(_mk_bond,45-(c-8)) for i==1 upto 5:: PA(_mk_bond,45+((c-8) DIV 3)) endfor
- fi
- PA(_pop,0) if a>=1:: PA(_cyc_eB,0) else:: PA(_cyc_eB,list) fi
+ CP(_jp_bond,a) CP(_rot_ang,180) CP(_com,5) CP(_chg_len,c DIV 10)
+ if b==5:: CP(_mk_bond,72-((c-9) MUL 1.5)) CP(_mk_bond,72+(c-9)) CP(_mk_bond,72+(c-9))
+ elseif b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor
+ elseif b==7:: CP(_mk_bond,360 DIV 7-(c-8))
+ for i==1 upto 4:: CP(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor
+ elseif b==8:: CP(_mk_bond,45-(c-8)) for i==1 upto 5:: CP(_mk_bond,45+((c-8) DIV 3)) endfor fi
+ CP(_com,6) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
enddef;
%==================================================================================================
vardef change_bond(expr a,b) =
- sub_int:=sub_int+1;
- cntD[sub_int]:=0;
- 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
+ if known b::
+ sub_int:=sub_int+1; cntD[sub_int]:=0;
+ if numeric b::
+ if (b>=si)and(b<=bd_):: CPe(a)(_set_line,b)
elseif (b>=?3)and(b<=?20)::
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:: 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 b==Ph1:: fuse_ring(a,6) CP(_dl,-2) CP(_dl,-4)
+ elseif b==Ph2:: fuse_ring(a,6) CP(_dl,-1) CP(_dl,-3) CP(_dl,-5)
+ elseif b==_jump_at:: CP(_jp_bond,a)
+ elseif b==_connect_at:: CP(_cyc_sB,a)
elseif comD[b][1]==_fuse::
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)
- fi fi
+ elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
+ fi
sub_int %------- Retern value -------
+ fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef change_atom(expr a,b)=
- sub_int:=sub_int+1;
- cntD[sub_int]:=0;
- if known b:: if numeric 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
- ef b==NH:: PA(_set_clr,1) PP(a,_N) PX(a)(_substH,H) PA(_set_clr,0)
- ef b==_jump_at:: PA(_jp_atom,a)
- ef b==_connect_at:: PA(_cyc,a)
+ if known b::
+ sub_int:=sub_int+1; cntD[sub_int]:=0;
+ if numeric b::
+ if (b>=H)and(b<=U):: CPe(a)(_chg_atom,b)
+ ef b==NH:: CPe(a)(_chg_atom,N) CP(_set_clr,1) CPx(a)(_substH,H) CP(_set_clr,0)
+ ef b==_jump_at:: CP(_jp_atom,a)
+ ef b==_connect_at:: CP(_cyc,a)
fi
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)
+ if xpart(b)==_set_and:: CP(_set_and,ypart(b)) CP(_chg_charge,a)
+ else:: CP(_set_clr,1) CPx(a)(xpart(b),ypart(b)) CP(_set_clr,0)
fi
- ef color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC)
- fi fi
+ ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
+ fi
sub_int %------- Retern value -------
+ fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def puts(expr POS)(expr STR)=
begingroup
- save pA,sA,bA,nB,nC;
+ save pA,sA,bA;
pair pA;
string sA;
picture bA;
@@ -546,7 +529,7 @@ def add_mole(text TXT)=
begingroup
save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,**,<<,/*;
numeric A[]dir,B[]up,A[]ang,B[]ang;
- pair p[],A[],B[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,
+ pair p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,
B[]up,B[]left,B[]right,B[]down;
path B[];
ext_setup;
@@ -733,29 +716,25 @@ enddef;
arrow_head:=(0,0)--(ahlength,-(sind 0.5ahangle)*ahlength)--
(ahlength, (sind 0.5ahangle)*ahlength)--cycle;
%-------------------------------------------------------------------------------------------------
-def ahead_angle(expr p) =
- angle direction .5ahlength/length(point 1 of p - point 0 of p) of p
+def ahead_angle(expr p)=
+ angle direction .5ahlength/length(point 1 of p - point 0 of p) of p
enddef;
%=================================================================================================
-def sub_add(expr a,b)=
- cntD[sub_int]:=cntD[sub_int]+1; comD[sub_int][cntD[sub_int]]:=a; parD[sub_int][cntD[sub_int]]:=b;
+def com_par(expr a,b)=
+ cntD[sub_int]:=cntD[sub_int]+1; comD[sub_int][cntD[sub_int]]:=a; parD[sub_int][cntD[sub_int]]:=b;
enddef;
%-------------------------------------------------------------------------------------------------
-def sub_add_op(expr a,b)=
+def com_par_op(expr a,b)=
op_cnt[cntS]:=op_cnt[cntS]+1; op_com[cntS][op_cnt[cntS]]:=a; op_par[cntS][op_cnt[cntS]]:=b;
enddef;
%-------------------------------------------------------------------------------------------------
-def sub_pro(expr a,b)=
- if a>=sub_int_start:: for i==1 upto cntD[a]:: sub_add(b,parD[a][i]) endfor else:: sub_add(b,a) fi
-enddef;
-%-------------------------------------------------------------------------------------------------
-def sub_ext(expr c)(expr a,b)=
+def com_par_ext(expr f)(expr c)(expr a,b)=
if c>=sub_int_start::
for i==1 upto cntD[c]::
- if comD[c][i]==_numeric:: sub_add(_set_adr,parD[c][i]) sub_add(a,b)
- else:: sub_add(comD[c][i],parD[c][i]) fi
+ if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
+ ef f==1:: com_par(comD[c][i],parD[c][i]) fi
endfor
- else:: sub_add(_set_adr,c) sub_add(a,b)
+ else:: com_par(_set_adr,c) com_par(a,b)
fi
enddef;
%=================================================================================================
@@ -768,18 +747,17 @@ enddef;
%-------------------------------------------------------------------------------------------------
def MC(text TXT)=
begingroup
- save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntS,bondL,temp_len,
- temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA,
+ save markA,markB,f_bra,envT,envB,lenT,lineT,strAT,cntS,bondL,temp_lenE,temp_lenF,
+ temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
maxX,maxY,f_char,ps_adr,ps_com,sA,sC,sD,pA,pB,factor,m_wd,m_ht,
- op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX,defaultsize,defaultscale;
+ op_com,op_par,op_cnt,crR,colorA,colorB,CP,CPo,CPe,CPx,defaultsize,defaultscale;
%-----------------------------------------------------------------------------------------------
- def PA= sub_add enddef;
- def PO= sub_add_op enddef;
- def PP= sub_pro enddef;
- def PX= sub_ext enddef;
+ def CP= com_par enddef;
+ def CPo= com_par_op enddef;
+ def CPe= com_par_ext(0) enddef;
+ def CPx= com_par_ext(1) enddef;
%-----------------------------------------------------------------------------------------------
- numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[],
- op_com[][],op_par[][],op_cnt[];
+ numeric f_char[],ps_adr[],ps_com[],colorA[],colorB[],op_com[][],op_par[][],op_cnt[];
string sA,sC,sD;
pair pA,pB;
%-----------------------------------------------------------------------------------------------
@@ -794,7 +772,7 @@ def MC(text TXT)=
margin_lr:=xpart(fmargin);
margin_tb:=ypart(fmargin);
%===============================================================================================
- read_command(0)(TXT,(_term,0));
+ read_command(0)(TXT,|||);
%-----------------------------------------------------------------------------------------------
proc_bond_atom(1);
%-----------------------------------------------------------------------------------------------
@@ -905,31 +883,28 @@ def MC(text TXT)=
enddef;
%-------------------------------------------------------------------------------------------------
def subst_put=
- begingroup
- save nA;
- if f_at=1: nA:=getA(adrT); check_adrA(nA); else: nA:=cntA+1; fi
- cntS:=cntS+1; ps_adr[cntS]:=nA; ps_com[cntS]:=par; op_cnt[cntS]:=0;
- if lineT<>0: PO(_tmp_line,lineT) fi
- if rotT<>0: PO(_rot_ang,rotT) fi
- if lenT<>crR: PO(_chg_len,lenT) fi
- if envT<>hz: PO(_chg_env,envT) fi
- if lineT=nl: PO(_chg_len,_size_a) PO(_adj_ang,0) fi
- if lineT<>0: PO(_mk_bond,0) fi
+ if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
+ cntS:=cntS+1; ps_adr[cntS]:=nE; ps_com[cntS]:=par; op_cnt[cntS]:=0;
+ if lineT<>0: CPo(_tmp_line,lineT) fi
+ if rotT<>0: CPo(_rot_ang,rotT) fi
+ if lenT<>crR: CPo(_chg_len,lenT) fi
+ if envT<>hz: CPo(_chg_env,envT) fi
+ if lineT=nl: CPo(_chg_len,_size_atom) CPo(_adj_ang,0) fi
+ if lineT<>0: CPo(_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
- endgroup
enddef;
%-------------------------------------------------------------------------------------------------
def subst_get(expr n)=
sub_int:=0;
nA:=cntS; nB:=cntD[0];
for i=n upto cntS:
- PA(_jp_atom_abs,ps_adr[i]) PA(_push,1)
- for j=1 upto op_cnt[i]: PA(op_com[i][j],op_par[i][j]) endfor
- for j=1 upto cntD[ps_com[i]]: PA(comD[ps_com[i]][j],parD[ps_com[i]][j]) endfor
- PA(_pop,1) PA(_term,0)
+ CP(_jp_A_abs,ps_adr[i]) CP(_com,5)
+ for j=1 upto op_cnt[i]: CP(op_com[i][j],op_par[i][j]) endfor
+ for j=1 upto cntD[ps_com[i]]: CP(comD[ps_com[i]][j],parD[ps_com[i]][j]) endfor
+ CP(_com,6) CP(_com,3)
endfor
proc_bond_atom(nB+1); if cntS>nA: subst_get(nA+1); fi
enddef;
@@ -939,10 +914,8 @@ def draw_frame(expr PS,LX,LY,PN)=
enddef;
%-------------------------------------------------------------------------------------------------
def proc_size_setup=
- if (blen*ratio_atom_bond+offset_atom)<.8blen:
- atom_wd:=blen*ratio_atom_bond+offset_atom;
- else:
- atom_wd:=.8blen; ratio_chain_ring:= .5;
+ if (blen*ratio_atom_bond+offset_atom)<.8blen: atom_wd:=blen*ratio_atom_bond+offset_atom;
+ else: atom_wd:=.8blen; ratio_chain_ring:= .5;
fi
wedge_wd:= blen*ratio_wedge_bond+offset_wedge;
zebra_gap:= blen*ratio_zebragap_bond+offset_zebra_gap;
@@ -995,73 +968,60 @@ 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; andAT:=0;
- for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
+ bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
+ andAT:=markA:=markB:=0;
%-----------------------------------------------------------------------------------------------
for i=n upto cntD[0]:
- nC:=comD[0][i]; par:=parD[0][i];
- if nC=_push:
- if par=1: stkL[adrS]:=bondL; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB;
- elseif par=0: temp_len:=bondL;
- elseif par=2: stkA[adrS+1]:=cntA; stkB[adrS+1]:=cntB;
- fi
- ef nC=_pop: if par=1: adrS:=adrS-1; adrA:=stkA[adrS]; adrB:=stkB[adrS]; bondL:=stkL[adrS];
- ef par=0: bondL:=temp_len;
- ef par=2: stkA[adrS+1]:=0;
- fi
- ef nC=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
- ef nC=_set_adr: adrT:=par;
- ef nC=_set_atom: strAT:=par;
- ef nC=_substA: subst_put;
- ef nC=_substB: lineT:=dm; subst_put;
- ef nC=_substC: lineT:=wf; subst_put;
- ef nC=_substD: lineT:=zf; subst_put;
- ef nC=_substE: lineT:=nl; subst_put;
- ef nC=_substF: lineT:=0; subst_put;
- ef nC=_substG: lineT:=wv; subst_put;
- ef nC=_substH: lineT:=nl; lenT:=_size_a; subst_put;
- ef nC=_jp_bond: termA; tempB:=getB(par); check_adrB(tempB); sB[cntB+1]:=sB[tempB]; f_bra:=1;
- ef nC=_jp_atom: termA; tempA:=getA(par); check_adrA(tempA); sB[cntB+1]:=tempA; f_bra:=1;
- ef nC=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
- ef nC=_chg_atom: numS[getA(adrT)]:=parD[par][1];
- ef nC=_N: numS[getA(par)]:=parD[N][1];
- ef nC=_O: numS[getA(par)]:=parD[O][1];
- ef nC=_S: numS[getA(par)]:=parD[S][1];
- ef nC=_chg_len: if par=_ring_len: bondL:=ringL;
- ef par=0: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
- else: bondL:=par; fi
- ef nC=_get_len: if par=0: if bondL=crR: bondL:=lenT; fi else: ringL:=lenB[getB(par)]; fi
- ef nC=_tmp_len: lenT:=par;
- ef nC=_set_line: lineB[getB(adrT)]:=par;
- 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=_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;
- ef nC=_chg_env: envB:=par;
- ef nC=_tmp_env: envT:=par;
- ef nC=_set_clr:
+ com:=comD[0][i]; par:=parD[0][i];
+ if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
+ ef com=_set_adr: adrT:=par;
+ ef com=_com: if par=1: markA:=cntA; markB:=cntB; elseif par=2: markA:=markB:=0;
+ elseif par=3: termA;
+ elseif par=5: temp_lenE:=bondL; elseif par=6: bondL:=temp_lenE;
+ elseif par=7: temp_lenF:=bondL; elseif par=8: bondL:=temp_lenF; fi
+ ef com=_set_clr:
f_at:=par;
- if par=1: if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
+ if par=1: if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
if lenT<>crR: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
- ef par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=crR;
- fi
- 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
+ ef par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=crR; fi
+ ef com=_set_atom: strAT:=par;
+ ef com=_substA: subst_put;
+ ef com=_substB: lineT:=dm; subst_put;
+ ef com=_substC: lineT:=wf; subst_put;
+ ef com=_substD: lineT:=zf; subst_put;
+ ef com=_substE: lineT:=nl; subst_put;
+ ef com=_substF: lineT:=0; subst_put;
+ ef com=_substG: lineT:=wv; subst_put;
+ ef com=_substH: lineT:=nl; lenT:=_size_atom; subst_put;
+ ef com=_jp_bond: termA; nA:=getB(par); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
+ ef com=_jp_atom: termA; nA:=getA(par); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
+ ef com=_jp_A_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
+ ef com=_chg_atom: numS[getA(adrT)]:=parD[par][1];
+ ef com=_chg_len: if par=_ring_len: bondL:=ringL; else: bondL:=par; fi
+ ef com=_get_len: if par=_tmp_len: if bondL=crR: bondL:=lenT; fi
+ ef par=_ring_len: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
+ else: ringL:=lenB[getB(par)]; fi
+ ef com=_tmp_len: lenT:=par;
+ ef com=_set_line: lineB[getB(adrT)]:=par;
+ ef com=_dl: lineB[getB(par)]:=dl;
+ ef com=_tmp_line: lineT:=par;
+ ef com=_tmp_rot: rotT:=par;
+ ef com=_cyc: f_end:=getA(par); check_adrA(f_end); add_atom;
+ ef com=_cyc_eB: f_end:=eB[getB(par)]; add_atom;
+ ef com=_cyc_sB: f_end:=sB[getB(par)]; add_atom;
+ ef com=_chg_env: envB:=par;
+ ef com=_tmp_env: envT:=par;
+ ef com=_set_colorA: colorA[getA(adrT)]:=par;
+ ef com=_set_colorB: colorB[getB(adrT)]:=par;
+ ef com=_set_and: andAT:=par;
+ ef com=_chg_charge: andA[getA(par)]:=andAT; andAT:=0; if rotT<>0: and_rot[getA(par)]:=rotT; fi
else:
fi
endfor
enddef;
%-------------------------------------------------------------------------------------------------
def add_atom=
- cntB:=cntB+1;
- lineB[cntB]:=lineT;
- lineT:=si;
+ cntB:=cntB+1; lineB[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;
andA[cntA]:=andAT; andAT:=strAT:=and_rot[cntA]:=0;
@@ -1071,48 +1031,38 @@ def add_atom=
enddef;
%--------------------------------------------------------------------------------------------------
def check_adrA(expr n)=
- if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("adrA=[ "&decimal(n)&" ]"); fi enddef;
-def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("adrB=[ "&decimal(n)&" ]"); fi enddef;
+ if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi
+enddef;
+def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton=
begingroup
- save posBs,posBe,nC;
+ save posBs,posBe;
pair posBs,posBe;
- adrA:=adrB:=cntA:=cntB:=adrS:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
- envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=stkM[0]:=0; lineT:=si; angT:=mangle;
+ markA:=markB:=cntA:=cntB:=adrS:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
+ envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
angA[0]:=angB[0]:=angX[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]:
- nC:=comD[0][i]; par:=parD[0][i];
- if nC=_push: if par=1: stkM[adrS]:=envB; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA;
- stkB[adrS]:=adrB:=cntB;
- ef par=0: temp_len:=bondL;
- ef par=2: stkA[adrS+1]:=cntA; stkB[adrS+1]:=cntB;
- fi
- ef nC=_pop: if par=1: adrS:=adrS-1; adrA:=stkA[adrS]; adrB:=stkB[adrS]; envB:=stkM[adrS];
- ef par=0: temp_len:=bondL;
- ef par=2: stkA[adrS+1]:=0;
- fi
- ef nC=_jp_bond: termB; tempB:=getB(par); posBs:=posA[sB[tempB]];
- angT:=angB[tempB]; f_bra:=1; rotT:=0;
- ef nC=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT];
- angT:=angX[adrT]; f_bra:=1; rotT:=0;
- ef nC=_jp_atom_abs: adrT:=par; posBs:=posA[adrT];
+ com:=comD[0][i]; par:=parD[0][i];
+ if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
+ ef com=_com: if par=1: markA:=cntA; markB:=cntB; elseif par=2: markA:=markB:=0;
+ elseif par=3: termB; fi
+ ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
+ ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
+ ef com=_jp_A_abs: adrT:=par; posBs:=posA[adrT];
angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
- ef nC=_adj_ang: if (angT<40)or(angT>320): angT:=0;
+ ef com=_adj_ang: if (angT<40)or(angT>320): angT:=0;
ef angT<140: angT:=90; ef angT<220: angT:=180; else: angT:=270; fi
- ef nC=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
- ef nC=_rot_ang: angT:=(angT+par) mod 360;
- ef nC=_tmp_rot: rotT:=par;
- ef (nC>=_substA)and(nC<=_substH): rotT:=0;
- ef nC=_chg_env: envB:=par;
- ef nC=_tmp_env: envT:=par;
- ef nC=_set_clr: f_at:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
- ef nC=_cyc: f_end:=1; proc_cyc(getA(par));
- ef nC=_cyc_sB: f_end:=1; proc_cyc(sB[getB(par)]);
- ef nC=_cyc_eB: f_end:=1; proc_cyc(eB[getB(par)]);
- ef nC=_term: termB;
+ ef com=_rot_ang: angT:=(angT+par) mod 360;
+ ef com=_tmp_rot: rotT:=par;
+ ef (com>=_substA)and(com<=_substH): rotT:=0;
+ ef com=_chg_env: envB:=par;
+ ef com=_tmp_env: envT:=par;
+ ef com=_set_clr: f_at:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
+ ef com=_cyc: f_end:=1; proc_cyc(getA(par));
+ ef com=_cyc_sB: f_end:=1; proc_cyc(sB[getB(par)]);
+ ef com=_cyc_eB: f_end:=1; proc_cyc(eB[getB(par)]);
else:
fi
endfor
@@ -1120,8 +1070,6 @@ def proc_skeleton=
enddef;
%-------------------------------------------------------------------------------------------------
def add_bond(expr ROT)=
- begingroup
- save nA,nB;
if ROT=_arg_ang: nA:=proc_env(angT,envB); else: nA:=ROT; fi
if f_bra=0:
adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
@@ -1130,7 +1078,7 @@ def add_bond(expr ROT)=
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);
+ if lenB[cntB+1]=_size_atom: posBe:=sfB(posBs,atom_wd,angT);
else:
nA:=lenB[cntB+1];
if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA);
@@ -1143,16 +1091,10 @@ def add_bond(expr ROT)=
f_end:=0; f_term:=1;
fi
cntB:=cntB+1; posBs:=posBe;
- endgroup
enddef;
%==================================================================================================
-vardef getA(expr ADR)=
- if ADR>=0: stkA[adrS+1]+ADR ef ADR>=-999: cntA+ADR+1 else: stkA[adrS]+ADR+4095 fi
-enddef;
-%--------------------------------------------------------------------------------------------------
-vardef getB(expr ADR)=
- if ADR>=1: stkB[adrS+1]+ADR ef ADR=0: tempB ef ADR>=-999: cntB+ADR+1 else: stkB[adrS]+ADR+4095 fi
-enddef;
+vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef;
+vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi enddef;
%--------------------------------------------------------------------------------------------------
def termA=
if f_term=0:
@@ -1173,26 +1115,24 @@ def termB=
fi
enddef;
%--------------------------------------------------------------------------------------------------
-def proc_cyc(expr ADR)= add_bond(angle(posA[ADR]-posBs)-angT); enddef;
+def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT); enddef;
%--------------------------------------------------------------------------------------------------
vardef glu_atom(expr NUM)=
- save nB,nC;
if numS[NUM]<>0:
- nB:=angT mod 90; nC:=0.5atom_wd;
- (iif(nB<45,sind(nB),cosd(nB))*nC)++nC
- else: 0
+ nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind(nE),cosd(nE))*nF)++nF
+ else: 0
fi
enddef;
%--------------------------------------------------------------------------------------------------
vardef proc_env(expr ANG,ENV)=
- save nA,nCW,nCC;
+ save nANG,nCW,nCC;
nCC:=60; nCW:=-nCC;
- nA:=(ANG mod 360);
+ nANG:=(ANG mod 360);
if ENV>=sub_emb_start:
parD[ENV][cntB-temp_cntB]
else:
- if ENV=hz: if nA=0:nCC ef nA<=90:nCW ef nA<=180:nCC ef nA<270:nCW else:nCC fi
- ef ENV=vt: if nA=0:nCW ef nA<90:nCC ef nA<=180:nCW ef nA<=270:nCC else:nCW fi
+ if ENV=hz: if nANG=0:nCC ef nANG<=90:nCW ef nANG<=180:nCC ef nANG<270:nCW else:nCC fi
+ ef ENV=vt: if nANG=0:nCW ef nANG<90:nCC ef nANG<=180:nCW ef nANG<=270:nCC else:nCW fi
ef (ENV>=-180)and(ENV<=180): ENV
fi
fi
@@ -1200,7 +1140,7 @@ enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_atom(expr NUM)=
begingroup
- save slen,f_wd,f_ht,r_ff,pA,pB,bA,sA,sB,dx,nA,nB,nC,nD;
+ save slen,f_wd,f_ht,r_ff,pA,pB,bA,sA,sB,dx;
string sA,sB;
pair pA,pB;
picture bA;
@@ -1248,7 +1188,7 @@ enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_bond(expr NUM)=
begingroup
- save ww,ap,am,ang,col,len,Ls,Le,nA,nB,nC,nD,nL,nS,nE,pA,zA,zL,wpcs;
+ save ww,ap,am,ang,col,len,Ls,Le,nL,nS,nE,pA,zA,zL,wpcs;
pair pA,Ls,Le;
path zA,zL;
def wpcs expr n= withpen pencircle scaled n enddef;
@@ -1320,16 +1260,15 @@ vardef frame_str(expr NUM)=
(posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA))
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-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;
-%-------------------------------------------------------------------------------------------------
sub_usr:=sub_emb_start;
%-------------------------------------------------------------------------------------------------
lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
-for i=3 upto 20: ?[i]:='(|:,ring i,:|); endfor
+for i=3 upto 20: ?[i]:='(|:,(_get_len,_ring_len),<((-180 DIV i)-90)
+ for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),:|); endfor
Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
-!:=!1:='((_mk_bond,_arg_ang)); !!:='(!,(_mb,db)); !!!:='(!,(_mb,tm)); !0:='(<180,180);
-for i=2 upto 20: ![i]:='(|:,(_get_len,0),! for j==2 upto i::,! endfor,:|); endfor
+!:=!1:='((_mk_bond,_arg_ang)); !!:='(!,(_set_adr,-1),(_set_line,db));
+!!!:='(!,,(_set_adr,-1),(_set_line,tm)); !0:='(<180,180);
+for i=2 upto 20: ![i]:='(|:,(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,:|); endfor
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
@@ -1373,9 +1312,7 @@ enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr WD)(expr HT)(expr STR)=
for j=0 upto length(STR)-1:
- nA:=ASCII(pic_c(j,STR));
- tbl_char_wd[nA]:=WD;
- tbl_char_ht[nA]:=HT;
+ nA:=ASCII(pic_c(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT;
endfor
enddef;
%-------------------------------------------------------------------------------------------------
@@ -1707,7 +1644,7 @@ def proc_report_out=
printf "------------------------------------------------------------------";
printf "< 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
+ nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
if lineB[i]<>0:
nB:=angB[i]; if nB>180: nB:=nB-360; fi
printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
@@ -1750,9 +1687,7 @@ def proc_mol_out=
out_file_name:=out_file_mol;
if sw_mol_out<=2:
out_file_name:=out_file_mol;
- if sw_mol_out=1: proc_vdk;
- elseif sw_mol_out=2: proc_vtk;
- fi
+ if sw_mol_out=1: proc_vdk; elseif sw_mol_out=2: proc_vtk; fi
fi
endgroup
enddef;