diff options
Diffstat (limited to 'Master/texmf-dist/metapost')
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 215 |
1 files changed, 122 insertions, 93 deletions
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index c7beb8ad15a..2bc472f6efd 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 3.61 Copyright (c) 2013-2015 Akira Yamaji +% mcf2graph ver 3.63 Copyright (c) 2013-2015 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, @@ -46,6 +46,7 @@ sw_numberA:=sw_numberB:=sw_mol_frame:=sw_logout:=sw_solid:=sw_expand:=sw_start_v sw_font_frame:=sw_atom_frame:=sw_checklist:=sw_MOLfile:=0; sw_info_file:=sw_info_char:=1; sw_info_lenx:=sw_info_leny:=sw_info_weight:=sw_info_formula:=0; char_num:=str_cnt:=proc_end:=0; +numberA_start:=1; numberA_end:=4095; numberB_start:=1; numberB_end:=4095; if known green: f_MP:=1; mp_log_name:=jobname&"-info.aux"; if ahlength=1: proc_end:=1; fi % first molecular only @@ -82,6 +83,7 @@ def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; e def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_chg_line, _dl,_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, + _skeletonA_end,_skeletonB_end, _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,zf,zb,ov,dt,no,ar,vf,vb,wv,nl); %------------------------------------------------------------------------------------------------- @@ -92,7 +94,7 @@ def parameter_list= ratio_chain_ring,offset_atom,offset_atom#,max_bond_width,ratio_bondgap_bond,ratio_zebra_black, ratio_zebragap_bond,ratio_wedge_bond,ratio_atomgap_atom,offset_wedge,offset_wedge#, offset_zebra_gap,offset_zebra_gap#,offset_bond_gap,offset_bond_gap#, - offset_thickness,offset_thickness# + offset_thickness,offset_thickness#,numberA_start,numberA_end,numberB_start,numberB_end enddef; %------------------------------------------------------------------------------------------------- nA:=0; for list=parameter_list: stock_p[incr nA]:=list; endfor @@ -126,15 +128,16 @@ def endfont= if proc_end=1: scantokens("bye"); fi enddef; %------------------------------------------------------------------------------------------------- -def size_setup= BL# := font_wd#*ratio_bond_width; - wedge_wd# := ratio_wedge_bond*BL#+offset_wedge#; - zebra_gap# := ratio_zebragap_bond*BL#+offset_zebra_gap#; - AL# := ratio_atom_bond*BL#+offset_atom#; - gap# := ratio_bondgap_bond*BL#+offset_bond_gap#; - bond_pen_wd# := ratio_thickness_bond*BL#+offset_thickness#; - char_pen_wd# := ratio_char_bond*bond_pen_wd#; - define_pixels(BL,zebra_gap,wedge_wd,AL,gap,bond_pen_wd,char_pen_wd,font_wd,font_ht); - font_size_setup; +def size_setup= + BL# := font_wd#*ratio_bond_width; + wedge_wd# := ratio_wedge_bond*BL#+offset_wedge#; + zebra_gap# := ratio_zebragap_bond*BL#+offset_zebra_gap#; + AL# := ratio_atom_bond*BL#+offset_atom#; + gap# := ratio_bondgap_bond*BL#+offset_bond_gap#; + bond_pen_wd# := ratio_thickness_bond*BL#+offset_thickness#; + char_pen_wd# := ratio_char_bond*bond_pen_wd#; + define_pixels(BL,zebra_gap,wedge_wd,AL,gap,bond_pen_wd,char_pen_wd,font_wd,font_ht); + font_size_setup; enddef; %------------------------------------------------------------------------------------------------- def scaling= min_x:=min_y:= 4095.999; max_x:=max_y:=-4095.999; @@ -167,7 +170,7 @@ enddef; for i=1 upto 128: f_FON[i]=0; endfor asc0:=ASCII("0"); asc9:=ASCII("9"); def font_use_check= for i=1 upto 128: if f_FON[i]<>0: f_FON[i]:=0; fi endfor - if (sw_numberA=1)or(sw_numberB=1): for j=asc0 upto asc9: f_FON[j]:=1; endfor + if (sw_numberA>=1)or(sw_numberB>=1): for j=asc0 upto asc9: f_FON[j]:=1; endfor else: for i=1 upto cntA: if strA[i]<>0: for j=0 upto length(com_str[strA[i]])-1: f_FON[ASCII(pic_c(j,com_str[strA[i]]))]:=1; endfor fi endfor fi enddef; @@ -243,7 +246,8 @@ def $$(text t)(expr e) = begingroup save cntBS; cntBS:=0; ab_num:=ab_num+1; enddef; %------------------------------------------------------------------------------------------------- def PA(expr b,c)= comMC[ab_num][incr cntAS]:=b; parMC[ab_num][cntAS]:=c; enddef; -def @@(text t)(expr s)= begingroup save cntAS; cntAS:=0; ab_num:=ab_num+1; +def @@(text t)(expr s)= + begingroup save cntAS; cntAS:=0; ab_num:=ab_num+1; if known s:: if numeric s:: if (s>=H)and(s<=U):: for list==t:: PA(_set_adr,list) PA(_chg_atom,s) endfor elseif s==NH:: for list==t:: @@ -277,37 +281,46 @@ def ps_get(expr n)= cntC:=cntMC[0]; cntPS:=cntP; if ps_rot[i]<>0: PS(_rot_ang,ps_rot[i]) fi if ps_env[i]<>hz: PS(_chg_env,ps_env[i]) fi if (ps_line[i]<>0)and(ps_line[i]<>nl): PS(_tmp_line,ps_line[i]) fi - if ps_len[i]<>chainRT: PS(_tmp_len,ps_len[i]) fi PS(_chg_len,chainRT) + if ps_len[i]<>crR: PS(_tmp_len,ps_len[i]) fi PS(_chg_len,crR) if ps_line[i]<>nl: if ps_line[i]=no: PS(_adj_ang,0) fi PS(_mk_bond,0) fi for j=1 upto cntMC[ps_com[i]]: PS(comMC[ps_com[i]][j],parMC[ps_com[i]][j]) endfor PS(_pop,1) PS(_term,0) endfor - proc_atom(cntC+1); if cntP>cntPS: ps_get(cntPS+1); fi + proc_bond_atom(cntC+1); if cntP>cntPS: ps_get(cntPS+1); fi enddef; %------------------------------------------------------------------------------------------------- def AUX(expr a,b)(text s)=s addto chem_structure also currentpicture shifted(a,b); clearit; enddef; -def MCf(text s)= MCd(1,1)(.5,.5)(s); enddef; -%------------------------------------------------------------------------------------------------- +def MCf(text s)= MCd(1,1)(.5,.5)(s); enddef; % MC fill draw +%-- MC draw -------------------------------------------------------------------------------------- def MCd(expr RW,RH)(expr FW,FH)(text s)= if f_beginchar=0: beginchar(char_num,font_wd#,font_ht#,0); clearit; f_beginchar:=1; fi - mc_num:=user_def_number; ab_num:=ab_def_number; chainRT:=-ratio_chain_ring; + mc_num:=user_def_number; ab_num:=ab_def_number; crR:=-ratio_chain_ring; adrA:=adrB:=cntA:=cntB:=adrS:=cntPS:=angA[0]:=angB[0]:=br_ang[0]:=sB[0]:=cntC:=cntP:=0; stkA[0]:=stkB[0]:=stkL[0]:=stkM[0]:=strAT:=f_lineT:=f_lenT:=f_envT:=f_rotT:=0; eB[0]:=1; com_str[0]:=""; lineT:=si; str_cnt:=2000; posA[0]:=posB[0]:=posB[1]:=(0,0); - if (sw_numberA=1)or(sw_numberB=1): - ratio_atom_bond:=0.25; ratio_thickness_bond:=0.005; offset_atomn:=0; fi + if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi if (sw_expand=1)or(sw_MOLfile=1): expand_set; fi - ''(0)(s,(_term,0)); proc_atom(1); if cntP>0: ps_get(1); fi font_use_check; - if sw_solid=1: size_setup; proc_skelton; scaling; - else: size_setup; proc_skelton; scaling; resize(RW,RH); size_setup; + ''(0)(s,(_term,0)); proc_bond_atom(1); cntA_skeleton:=cntA; cntA_skeleton:=cntB; + if cntP>0: ps_get(1); fi + font_use_check; + if sw_solid=1: size_setup; proc_skeleton; scaling; + else: size_setup; proc_skeleton; scaling; resize(RW,RH); size_setup; if ratio_bond_width>max_bond_width: - ratio_bond_width:=max_bond_width; size_setup; proc_skelton; scaling; - else: for i=1 upto 4: proc_skelton; scaling; resize(RW,RH); size_setup; endfor fi fi + ratio_bond_width:=max_bond_width; size_setup; proc_skeleton; scaling; + else: for i=1 upto 4: proc_skeleton; scaling; resize(RW,RH); size_setup; endfor fi fi font_setup; - for i=1 upto cntB: put_bond(i,sB[i],eB[i],angB[i],lineB[i]); endfor + for i=1 upto cntB: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); endfor for i=1 upto cntA: - if sw_numberA=1: put_string(i,posA[i],0,decimal(i),1); elseif sw_numberB=1: - else: put_string(i,posA[i],br_ang[i],com_str[strA[i]],strW[strA[i]]); fi endfor + if numberA_end=_skeletonA_end: numberA_end:=cntA_skeleton; 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 + draw_atom(i,posA[i],0,decimal(nA),1); + elseif sw_numberB>=1: + else: draw_atom(i,posA[i],br_ang[i],com_str[strA[i]],strW[strA[i]]); + fi + endfor sft_X:=-min_x+(font_wd-len_x)*FW; sft_Y:=-min_y+(font_ht-len_y)*FH; if sw_mol_frame=1: AUX(sft_X,sft_Y)(draw_frame(len_x,len_y,(min_x,min_y),0.2pt);) fi if sw_start_vector=1: AUX(sft_X,sft_Y)(start_vector) fi @@ -322,15 +335,15 @@ def start_vector= draw (posA[1] shifted (-1mm,0))--(posA[1] shifted (-4mm,0)) fill (posA[1] shifted (-2mm,-1mm))--posA[1]--(posA[1] shifted (-2mm,1mm))--cycle; enddef; %------------------------------------------------------------------------------------------------ -def proc_atom(expr n)= - f_Br:=f_En:=f_T:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=env:=0; - stkL[0]:=B_len:=chainRT; lenT:=chainRT; stkA[1]:=stkB[1]:=1; +def proc_bond_atom(expr n)= + f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=env:=0; + stkL[0]:=bondL:=crR; lenT:=crR; stkA[1]:=stkB[1]:=1; for i=n upto cntMC[0]: com:= comMC[0][i]; par:=parMC[0][i]; if com=_push: - if par=1: stkL[adrS]:=B_len; stkA[incr adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB; - elseif par=0: temp_len:=B_len; fi - elseif com=_pop: if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; B_len:=stkL[adrS]; - elseif par=0: B_len:=temp_len; fi + if par=1: stkL[adrS]:=bondL; stkA[incr 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]; 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; @@ -339,30 +352,28 @@ def proc_atom(expr n)= 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=_jp_bond: tempB:=getB(par); sB[cntB+1]:=sB[tempB]; f_Br:=1; - elseif com=0or_jp_atom: termA; sB[cntB+1]:=getA(par); f_Br:=1; - elseif com=_jp_atom_abs: sB[cntB+1]:=par; f_Br:=1; temp_cntB:=cntB; + 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; elseif com=_chg_atom: strA[getA(adrT)]:=parMC[par][1]; - elseif com=_chg_len: if par=_ring_len: B_len:=ring_len; - elseif par=0: - if lenT<>chainRT: B_len:=lenT; else: if B_len<0: B_len:=1; fi fi - else: B_len:=par; fi - elseif com=_get_len: if par=0: if B_len=chainRT: B_len:=lenT; fi - else: ring_len:=lenB[getB(par)]; fi - elseif com=_tmp_len: lenT:=par; + elseif com=_chg_len: if par=_ring_len: bondL:=ringL; + elseif par=0: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi + else: bondL:=par; fi + elseif com=_get_len: if par=0: if bondL=crR: bondL:=lenT; fi else: ringL:=lenB[getB(par)]; fi + elseif com=_tmp_len: lenT:=par; elseif com=_set_line: lineB[getB(adrT)]:=par; elseif com=_dl: lineB[getB(par)]:=dl; elseif (com=_chg_line)or(com=_tmp_line): lineT:=par; elseif com=_tmp_rot: rotT:=par; - elseif com=_cyc: f_En:=getA(par); add_atom; - elseif com=_cyc_eB: f_En:=eB[getB(par)]; add_atom; - elseif com=_cyc_sB: f_En:=sB[getB(par)]; add_atom; + elseif com=_cyc: f_end:=getA(par); add_atom; + elseif com=_cyc_eB: f_end:=eB[getB(par)]; add_atom; + elseif com=_cyc_sB: f_end:=sB[getB(par)]; add_atom; elseif com=_chg_env: env:=par; elseif com=_tmp_env: envT:=par; elseif com=_set_clr: if par=1: if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi - if lenT<>chainRT: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi fi - if par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=chainRT; fi + if lenT<>crR: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi fi + if par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=crR; fi elseif com=_term: termA; elseif com=_set_colorA: colorA[getA(adrT)]:=par; elseif com=_set_colorB: colorB[getB(adrT)]:=par; @@ -370,45 +381,48 @@ def proc_atom(expr n)= endfor enddef; %------------------------------------------------------------------------------------------------- -def ps_put(expr n,p)= ps_adr[incr cntP]:=n; ps_com[cntP]:=p; ps_len[cntP]:=lenT; +def ps_put(expr n,p)= + ps_adr[incr cntP]:=n; ps_com[cntP]:=p; ps_len[cntP]:=lenT; ps_line[cntP]:=lineT; ps_rot[cntP]:=rotT; ps_env[cntP]:=envT; - if f_lineT=0: lineT:=si; fi if f_lenT=0: lenT:=chainRT; 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 add_atom= lineB[incr cntB]:=lineT; lineT:=si; - if lenT=chainRT: lenB[cntB]:=B_len; else: lenB[cntB]:=lenT; lenT:=chainRT; fi - if f_Br=0: cntA:=cntA+1; sB[cntB]:=cntA; strA[cntA]:=strAT; strAT:=0; - if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_Br:=0; fi - if f_En=0: eB[cntB]:=cntA+1; f_T:=0; else: eB[cntB]:=f_En; f_En:=0; f_T:=1; fi +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; strA[cntA]:=strAT; strAT:=0; + 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; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def proc_skelton= stkA[1]:=stkB[1]:=1; envT:=env:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; - adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_En:=f_Br:=rotT:=f_T:=0; +def proc_skeleton= + stkA[1]:=stkB[1]:=1; envT:=env:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; + adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=0; for i=1 upto cntMC[0]: com:=comMC[0][i]; par:=parMC[0][i]; if com=_push: if par=1: stkM[adrS]:=env; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB; - elseif par=0: temp_len:=B_len; fi + elseif par=0: temp_len:=bondL; fi elseif com=_pop: if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; env:=stkM[adrS]; - elseif par=0: temp_len:=B_len; fi + 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_Br:=1; rotT:=0; + angT:=angB[tempB]-180; f_bra:=1; rotT:=0; elseif com=0or_jp_atom: termB; adrT:=getA(par); posB[cntB+1]:=posA[adrT]; - angT:=br_ang[adrT]; f_Br:=1; rotT:=0; + angT:=br_ang[adrT]; f_bra:=1; rotT:=0; elseif com=_jp_atom_abs: adrT:=par; posB[cntB+1]:=posA[adrT]; - angT:=br_ang[adrT]; f_Br:=1; rotT:=0; temp_cntB:=cntB; + angT:=br_ang[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_B(par); + 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=_chg_env: env:=par; elseif com=_tmp_env: envT:=par; - elseif com=_set_clr: f_clr:=par; if par=0: lineT:=si; lenT:=chainRT; rotT:=envT:=0; fi - elseif com=_cyc: f_En:=1; proc_cyc(getA(par)); - elseif com=_cyc_sB: f_En:=1; proc_cyc(sB[getB(par)]); - elseif com=_cyc_eB: f_En:=1; proc_cyc(eB[getB(par)]); + elseif com=_set_clr: f_clr:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi + elseif com=_cyc: f_end:=1; proc_cyc(getA(par)); + elseif com=_cyc_sB: f_end:=1; proc_cyc(sB[getB(par)]); + elseif com=_cyc_eB: f_end:=1; proc_cyc(eB[getB(par)]); elseif com=_term: termB; fi endfor @@ -418,29 +432,31 @@ vardef getA(expr n)= if n>=1: stkA[adrS+1]+n elseif n<=-1: cntA+n+1 elseif n>0: stkA[adrS]+2048n elseif n<0: -2048n fi enddef; vardef getB(expr n)= if n>=1: stkB[adrS+1]+n elseif n<=-1: cntB+n+1 elseif n=0: tempB elseif n>0: stkB[adrS]+2048n elseif n<0: -2048n fi enddef; -def termA= if f_T=0: if f_Br=0: strA[incr cntA]:=strAT; strAT:=0; - if f_MP=1: colorA[cntA]:=0; fi else: f_Br:=0; fi f_T:=1; fi enddef; -def termB= if f_T=0: if f_Br=0: br_ang[incr cntA]:=angT; else: f_Br:=0; fi f_T:=1; fi enddef; -def proc_cyc(expr n)= add_B(angle(posA[n]-posB[cntB+1])-angT); enddef; +def termA= if f_term=0: if f_bra=0: strA[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: br_ang[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 glu_c(expr n)= if strA[n]<>0: nB:=angT mod 180; nC:=.5strW[strA[n]]*AL; if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC); else :glu:=glu+((cosd(nB)*.5AL)++.5AL) fi fi enddef; %------------------------------------------------------------------------------------------------- -def add_B(expr m)= +def add_bond(expr m)= cntB:=cntB+1; if m=_arg_ang: tn:=proc_env(angT,env,60,-60); else: tn:=m; fi - if f_Br=0: adrT:=cntA:=cntA+1; posA[cntA]:=posB[cntB]; angA[cntA]:=angT; + if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posB[cntB]; angA[cntA]:=angT; if tn>=0: br_ang[cntA]:=angT+tn/2-90; else: br_ang[cntA]:=angT+tn/2+90; fi - else: f_Br:=0; fi + else: f_bra:=0; fi angB[cntB]:=angT:=(angT+tn) mod 360; - if f_En=0: if lenB[cntB]=_size_a: posB[cntB+1]:=sfB(posB[cntB],AL,angT); + if f_end=0: if lenB[cntB]=_size_a: posB[cntB+1]:=sfB(posB[cntB],AL,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*BL+glu,angT); fi - posA[cntA+1]:=posB[cntB+1]; f_T:=0; - else: f_En:=0; f_T:=1; fi + posA[cntA+1]:=posB[cntB+1]; f_term:=0; + else: f_end:=0; f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- -vardef proc_env(expr n,m,a,b)= r:=(n mod 360); +vardef proc_env(expr n,m,a,b)= + r:=(n mod 360); if m>=first_def_number: parMC[m][cntB-temp_cntB-1] 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 @@ -448,7 +464,7 @@ vardef proc_env(expr n,m,a,b)= r:=(n mod 360); enddef; %------------------------------------------------------------------------------------------------- def pic_c(expr i,s)= substring(i,i+1) of s enddef; -def put_string(expr n,p,r,s,w)= +def draw_atom(expr n,p,r,s,w)= if ((r mod 360)<=90+1)or((r mod 360)>=270-1): dx:=1; else: dx:=-1; fi pairT:=p-(.5AL*w*dx,.5AL); u:=j:=0; for i=0 upto length(s)-1: nB:=ASCII(pic_c(i,s)); @@ -458,7 +474,7 @@ def put_string(expr n,p,r,s,w)= elseif nB=hat: if u=0: u:= .5; else:u:=0; fi; elseif (nB<>par_s)and(nB<>par_e): nA:=atom_w[nB]; pairA:=pairT+(.5*((dx-1)*nA),u*AL); if sw_atom_frame=1: draw_frame(nA,AL,pairA,0.01pt); fi - if (sw_numberA=1)or(sw_numberB=1): + if (sw_numberA>=1)or(sw_numberB>=1): erase fill unitsquare xscaled nA yscaled AL shifted pairA wpcs 0.01pt; fi addto currentpicture also atom_font[nB] shifted (pairA-(0,atom_d[nB])) Cp(colorA[n]); pairT:=pairT+(nA*dx,0); fi endfor @@ -474,7 +490,8 @@ def z_put(expr PA,PB,PD,CL)= save nA,nC,nD; nC:=length(Le-Ls); fill nA[PB,PA]--nA[PD,PA]--nD[PD,PA]--nD[PB,PA]--cycle Cp(CL); endfor enddef; def cut_off(expr p,w,h,s)= p intersectionpoint sqr(1.1w,1.1h) shifted (s-(.5(1.1w),.5(1.1h))); enddef; -def clipping(expr SA,SB,PA,PB,LEN)= pT:=PA--PB; tn:=0.6AL/LEN; +def clipping(expr SA,SB,PA,PB,LEN)= + pT:=PA--PB; tn:=0.6AL/LEN; if (SA=0)and(SB=0): Ls:=PA; Le:=PB; pA:=pB:=pT; pC:=0.1[PA,PB]--0.1[PB,PA]; elseif SA=0: Ls:=PA; Le:=cut_off(pT,AL*strW[SB],AL,PB); pA:=Ls--Le; pB:=Ls--tn[PB,PA]; pC:=0.1[PA,PB]--Le; @@ -484,14 +501,17 @@ def clipping(expr SA,SB,PA,PB,LEN)= pT:=PA--PB; tn:=0.6AL/LEN; pB:=tn[PA,PB]--tn[PB,PA]; pC:=pA:=Ls--Le; fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def draw_wv= nB:=3bond_pen_wd; nA:=nB/length(Le-Ls); +def draw_wv= + nB:=3bond_pen_wd; nA:=nB/length(Le-Ls); draw Le for i=1 upto 1/nA: if odd(i): ..controls(((i-.5)*nA)[sfB(Le,nB,ap),sfB(Ls,nB,ap)]) else: ..controls(((i-.5)*nA)[sfB(Le,nB,am),sfB(Ls,nB,am)]) fi ..(i*nA)[Le,Ls] endfor ..Ls; enddef; %------------------------------------------------------------------------------------------------- -def put_bond(expr n,BP,EP,ANG,LN)= nC:=length(posA[EP]-posA[BP]); -if (nC>0)and(LN<>0): ww:=wedge_wd; hpt:=.5bond_pen_wd; ap:=ANG+90; am:=ANG-90; - if sw_numberB=1: clipping(0,0,posA[BP],posA[EP],nC); +def draw_bond(expr n,BP,EP,ANG,LN)= +nC:=length(posA[EP]-posA[BP]); +if (nC>0)and(LN<>0): + ww:=wedge_wd; hpt:=.5bond_pen_wd; ap:=ANG+90; am:=ANG-90; + if sw_numberB>=1: clipping(0,0,posA[BP],posA[EP],nC); else: clipping(strA[BP],strA[EP],posA[BP],posA[EP],nC); fi pickup pencircle scaled bond_pen_wd; if known colorB[n]: nB:=colorB[n]; fi @@ -510,7 +530,12 @@ if (nC>0)and(LN<>0): ww:=wedge_wd; hpt:=.5bond_pen_wd; ap:=ANG+90; am:=ANG-90; elseif LN=ov:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs gap; draw pA Cp(nB); elseif LN=vf:draw pA Cp(nB);draw sfB(Le,gap,ANG-150)--Le--sfB(Le,gap,ANG+150) Cp(nB); elseif LN=vb:draw pA Cp(nB);draw sfB(Ls,gap,ANG-30)--Ls--sfB(Ls,gap,ANG+30) Cp(nB); fi - if sw_numberB=1: put_string(n,.5[posA[BP],posA[EP]],0,decimal(n),1); fi fi + if (sw_numberB>=1)and(n>=numberB_start)and(n<=numberB_end): + if sw_numberB=2: nB:=n-numberB_start+1; + elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-n+1; else: nB:=cntB-n+1; fi + else: nB:=n; fi + draw_atom(n,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi +fi enddef; %------------------------------------------------------------------------------------------------- vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef; @@ -563,7 +588,7 @@ def expand_set= save CH,NH,NO,OH,CHO,COOH,CN,SH; CH3:=C_HHH; NH:=N_H; NH2:=N_HH; NO2:=N_OO; OH:=O_H; CHO:=CO_H; COOH:=CO_OH; CN:=C_N; SH:=S_H; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def font_size_set(expr m)(expr n)(expr o)(expr s)=% +def font_size_set(expr m)(expr n)(expr o)(expr s)= for j=0 upto length(s)-1: num_a:=ASCII(pic_c(j,s)); if f_FON[num_a]=1: atom_w[num_a]:=m*AL; atom_h[num_a]:=n*AL; atom_d[num_a]:=o*AL; fi endfor @@ -593,7 +618,8 @@ if f_FON[ASCII(c)]=1: clearxy; save x,y; clearit; fi enddef; %------------------------------------------------------------------------------------------------- -def font_setup= pickup pencircle scaled char_pen_wd; fP:=char_pen_wd; hP:=.5char_pen_wd; +def font_setup= +pickup pencircle scaled char_pen_wd; fP:=char_pen_wd; hP:=.5char_pen_wd; FD(" ")(); FD(".")(drawdot z19 wpcs fP); FD(",")(drawdot z19 wpcs fP; draw (hW+.5fP,hP)..(hW+.3fP,-fP)..(hW-.5fP,hP-2fP)); @@ -707,7 +733,8 @@ 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 mol_check= hide_H:=warning_cnt:=calc_weight:=calc_weightp:=0; calc_formula:=""; +def mol_check= + hide_H:=warning_cnt:=calc_weight:=calc_weightp:=0; calc_formula:=""; for i=1 upto tbl_max: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=nA:=0; for j=1 upto cntB: if (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): nB:=2; @@ -737,7 +764,8 @@ def mol_check= hide_H:=warning_cnt:=calc_weight:=calc_weightp:=0; calc_formula endfor enddef; %------------------------------------------------------------------------------------------------- -def checklist_out= nA:=0; calc_weight_str:=""; +def checklist_out= + nA:=0; calc_weight_str:=""; message "% Molecular name = "& mol_name; message "% There were "&fdr(3)(warning_cnt)&" warnings"; message "% width * height = " & fdr(8)(max_x-min_x)&" * "&fdr(8)(max_y-min_y); @@ -767,7 +795,8 @@ def checklist_out= nA:=0; calc_weight_str:=""; message "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"; enddef; %------------------------------------------------------------------------------------------------ -def MOL_out= mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&mol_name&".mol"; +def MOL_out= + mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&mol_name&".mol"; printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf ""; printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/BL)& fdr(10)(ypart(posA[i])/BL)& |