%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % mcf2graph ver 3.53 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, % including without limitation the rights to use, copy, modify, merge, publish, distribute, % sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is % furnished to do so, subject to the following conditions: % % The above copyright notice and this permission notice shall be included in all copies % or substantial portions of the Software. % % THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,EXPRESS OR IMPLIED, % INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,FITNESS FOR A PARTICULAR PURPOSE % AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, % DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, % OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % mcf2graph is METAFONT/METAPOST macro package convert % Molecular Coding Format(MCF) to font/eps/sgv/png/mdl molfile(V2000) %---------------------------------------------------------------------------------------------- % This package is located at : http://mirror.ctan.org/pkg/graphics/mcf2graph % Suggestion or request mail to : akira.yamaji5@gmail.com %---------------------------------------------------------------------------------------------- % Set outputformat to "png" : mpost -s ahangle=1 FILENAME % Set outputformat to "svg" : mpost -s ahangle=2 FILENAME % Set outputformat to MDL Molfile : mpost -s ahangle=3 FILENAME % Set output no image file : mpost -s ahangle=0 FILENAME % Set first font only (for test) : mpost -s ahlength=1 FILENAME % Set output checklist : mpost -s ahlength=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; message " This is mcf2graph ver 3.5 2015.7 "; newinternal com,par,cntA,cntB,adrS,adrA,adrB,dx,nX,i,u,j,k,v,xp,yp,nA,nB; %------------------------------------------------------------------------------------------------- pair posB[],posA[],pairT,Ls,Le,pairA; numeric angB[],angA[],br_ang[],sB[],eB[],f_FON[],atom_w[],atom_h[],atom_d[],strA[],stkB[], stkA[],stkL[],stkM[],strW[],lineB[],lenB[],ps_com[],ps_adr[],ps_len[],ps_rot[], ps_env[],comMC[][],parMC[][],stock_p[],cntMC[],colorA[],colorB[],tblN[],tblB[][], wtA[],sumA[],CH[],NH[],NO[],SO[],CCl[],CF[],CBr[],?[],??[],![],!![],Ph[],ph[]; path pA,pB,pC,pT; string info[],tblA[],com_str[],fomula_str,mp_log_name,mol_name; picture atom_font[],chem_structure,temp_picture; %------------------------------------------------------------------------------------------------- sw_numberA:=sw_numberB:=sw_frame:=sw_logout:=sw_solid:=sw_expand:=sw_start_vector:=0; sw_atom_frame:=sw_checklist:=sw_MOLfile:=char_num:=str_cnt:=size_changed:=proc_end:=0; if known green: f_MP:=1; mp_log_name:=jobname&"-info.log"; if ahlength=1: proc_end:=1; fi % first molecular only if ahlength=2: sw_checklist:=1; def shipit = enddef; fi % checklist on if ahangle=0: def shipit = enddef; % No image file elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.1; % PNG format elseif ahangle=2: outputformat:="svg"; % SVG format elseif ahangle=3: sw_MOLfile:=1; def shipit = enddef; % MDL Molefile on fi outputtemplate:="%j-%3c."&outputformat; def beginchar(text s)= beginfig(char_num) enddef; def endchar = endfig enddef; vardef mp_filename = jobname&"-"&fit_zero(char_num)&decimal(char_num)&"."&outputformat enddef; def printf expr s= write s to mp_log_name enddef; ahangle:=45; ahlength:=4; def # = enddef; color color_list[]; def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef; def define_pixels(text s) = enddef; else: f_MP:=0; def Cp(expr s) = enddef; def color = transform enddef; mode_setup; def printf expr s= message s enddef; def mp_filename= "" enddef; fi clearit; chem_structure:=currentpicture; %------------------------------------------------------------------------------------------------- let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; ?3:=?20:=??3:=??20:=Ph:=Ph1:=Ph2:=ph:=ph1:=ph2:=hz:=0; vt:=1; first_def_number:=500; user_def_number:=2500; ab_def_number:=3000; unit_e:=1/2048; lr_margin:=tb_margin:=0.4mm; ratio_cr:=-0.66; ratio_atom_bond:=0.33; ratio_thickness_bond:=0.015; offset_atom#:=0.7pt#; max_bond_width:=0.15; ratio_pen_wd:=1.4; ratio_bondgap_bond:=0.15; ratio_zebra_gap:=0.12; ratio_zebra_black:=0.4; ratio_wedge_bond:=0.15; font_gap:=.066; offset_thick#:=0.2pt#; offset_gap#:=0.3pt#; offset_zebra_gap#:=0.1pt#; par_s=ASCII("{"); par_e=ASCII("}"); score_u=ASCII("_"); hat=ASCII("^"); for i:=1 upto 16: info[i]:=":"; endfor 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,_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, _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); %------------------------------------------------------------------------------------------------- def parameter_list= sw_checklist,sw_numberA,sw_numberB,sw_frame,sw_logout,sw_solid,sw_expand, sw_MOLfile,sw_start_vector,sw_atom_frame,lr_margin,tb_margin,ratio_atom_bond,ratio_thickness_bond, ratio_cr,offset_atom,max_bond_width,ratio_pen_wd,ratio_bondgap_bond,ratio_zebra_black, ratio_zebra_gap,ratio_wedge_bond,font_gap,offset_zebra_gap,offset_gap,offset_thick enddef; %------------------------------------------------------------------------------------------------- nA:=0; for list=parameter_list: st_p[incr nA]:=list; endfor def store_par(text t)= nA:=0; for list=t: if st_p[incr nA]<>list: st_p[nA]:=list; fi endfor enddef; def restore_par(text t)= nA:=0; forsuffixes list=t: if list<>st_p[incr nA]: list:=st_p[nA]; fi endfor enddef; %------------------------------------------------------------------------------------------------- def beginfont(text s)= mol_name:=""; len_x:=len_y:=cntA:=0; store_par(parameter_list); ratio_bond_width:=1mm#/font_wd#; for i:=1 upto 12: if info[i]<>":": info[i]:=":"; fi endfor for list=s: cntA:=cntA+1; info[cntA]:=list; if substring (0,2) of list="EN": mol_name:=substring (3,length(list)) of list; fi exitif cntA=11; endfor beginchar(char_num,font_wd#,font_ht#,0); clearit; enddef; %------------------------------------------------------------------------------------------------- def endfont= if sw_frame=1: AUX(draw_frame(len_x,len_y,(min_x,min_y),0.2pt);) fi if sw_start_vector=1: AUX(start_vector) fi if sw_logout=1: logfile_out; fi if sw_checklist=1: mol_check; checklist_out; fi if sw_MOLfile=1: mol_check; MOL_out; fi char_num:=char_num+1; currentpicture:=chem_structure; chem_structure:=nullpicture; restore_par(parameter_list); if size_changed=1: font_wd#:=stock_wd#; font_ht#:=stock_ht#; size_changed:=0; fi endchar; if proc_end=1: scantokens("bye"); fi enddef; %------------------------------------------------------------------------------------------------- def size_setup= BL# := font_wd#*ratio_bond_width; wedge_wd# := ratio_wedge_bond*BL#; zebra_gap# := ratio_zebra_gap*BL#+offset_zebra_gap#; AL# := ratio_atom_bond*BL#+offset_atom#; gap# := ratio_bondgap_bond*BL#+offset_gap#; pen_wd# := ratio_thickness_bond*BL#+offset_thick#; Apen_wd# := ratio_pen_wd*pen_wd#; define_pixels(BL,zebra_gap,wedge_wd,AL,gap,pen_wd,Apen_wd,font_wd,font_ht); font_size_setup; enddef; %------------------------------------------------------------------------------------------------- def scaling= min_x:=min_y:= 4095.999; max_x:=max_y:=-4095.999; for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]); if strA[i]<>0: str_len:=nC:=num_d:=0; for j=0 upto length(com_str[strA[i]])-1: nA:=ASCII(pic_c(j,com_str[strA[i]])); if (nA=score_u)or(nA=hat)or(nA=par_s)or(nA=par_e): if (nA=hat)and(nC<.5AL): nC:=.5AL; fi; if (nA=score_u)and(num_d<.5AL): num_d:=.5AL; fi; else: str_len:=str_len+atom_w[nA]; fi endfor str_ang:=(br_ang[i] mod 360); num_f:=str_len; if (str_ang<=91)or(str_ang>=269): num_f:=0; else: str_len:=0; fi if (xpos-num_f+.5AL)max_x: max_x:=xpos+str_len-.5AL; fi if (ypos-num_d-.5AL)max_y: max_y:=ypos+nC+.5AL; fi else: if xposmax_x: max_x:=xpos; fi if yposmax_y: max_y:=ypos; fi fi endfor len_x:=max_x-min_x; len_y:=max_y-min_y; enddef; %------------------------------------------------------------------------------------------------- def resize(expr WD,HT)= if (len_y/len_x)>(font_ht/font_wd): factor:=(font_ht*HT-2tb_margin)/len_y; else: factor:=(font_wd*WD-2lr_margin)/len_x; fi ratio_bond_width:=ratio_bond_width*factor; len_x:=len_x*factor; len_y:=len_y*factor; 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 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; %------------------------------------------------------------------------------------------------- vardef '(text s)= ''(incr mc_num)(s); mc_num enddef; def set_def_MC= save /,*,//,/*,*/,**,~,^,`,{,},<,>,&,:,=,\,\\,*\,\*,@,$,#,##,d,w,z,inside_def_MC; inside_def_MC:=1; d:=dl; w:=wf; z:=zf; vardef $(text a)tertiary b == $$(a)(b) enddef; vardef @(text a)tertiary b == @@(a)(b) enddef; vardef #primary n == n MUL unit_e enddef; vardef ##primary n == -n MUL unit_e enddef; tertiarydef a^b == (_tmp_rot,b),a enddef; tertiarydef a`b == (_tmp_len,b),a enddef; tertiarydef a>b == (_tmp_env,b),a enddef; tertiarydef a~b == (_tmp_line,b),a enddef; tertiarydef a=b == $$(a)(b) enddef; tertiarydef a:b == @@(a)(b) enddef; def &primary n ==(_cyc,n) enddef; def /primary n ==(_postA,n) enddef; def * == (0,1) enddef; def \ == *,0 enddef; def \\ == *,0~dm enddef; def *\ == (0,1),0~wf enddef; def \* == (0,1),0~zf enddef; def { == (_push,1) enddef; def } == (_pop,1) enddef; def {{ == (_push,0) enddef; def }} == (_pop,0) enddef; def >>primary n == (_chg_env,n) enddef; def ``primary n == (_chg_len,n) enddef; def ^^primary n == (_rot_ang,n) enddef; def ~~primary n == (_chg_line,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; %------------------------------------------------------------------------------------------------- def PM(expr a,b,c)= comMC[a][incr cntMC[a]]:=b; parMC[a][cntMC[a]]:=c; enddef; def ''(expr k)(text s)= begingroup if unknown inside_def_MC:: set_def_MC fi cntMC[k]:=0; for list==s:: if known list:: if pair list:: PM(k,xpart(list),ypart(list)) elseif numeric list:: if list>=first_def_number:: for i==1 upto cntMC[list]:: PM(k,comMC[list][i],parMC[list][i]) endfor else:: PM(k,_mk_bond,list) fi elseif string list:: com_str[incr str_cnt]:=list; PM(k,_set_atom,str_cnt) if pic_c(0,list)=="{":: strW[str_cnt]:=1.7; else:: strW[str_cnt]:=1; fi fi fi endfor endgroup enddef; %------------------------------------------------------------------------------------------------- def !?(expr a)(expr b)(expr c) = PB(_jp_bond,a) PB(_get_len,a) PB(_push,c) PB(_chg_len,_ring_len) for i==1 upto b-2:: PB(_mk_bond,360 DIV b) endfor PB(_pop,c) if a>=1:: PB(_cyc_eB,0) elseif a<=0:: PB(_cyc_eB,a-b+2) else:: PB(_cyc_eB,a) fi enddef; %------------------------------------------------------------------------------------------------- def !!?(expr a)(expr b)(expr c)(expr n) = PB(_jp_bond,xpart(a)) PB(_push,n) if b==6:: PB(_chg_len,0) for i==1 upto c-1:: PB(_mk_bond,60) endfor elseif b==5:: if c==2:: PB(_chg_len,1.25) PB(_mk_bond,80) elseif c==3:: PB(_chg_len,1.1) PB(_mk_bond,78) PB(_mk_bond,72) fi elseif b==4:: PB(_chg_len,1.225) PB(_mk_bond,105) fi PB(_pop,n) if ypart(a)<=0:: PB(_cyc_eB,ypart(a)-c+1) else:: PB(_cyc_eB,ypart(a)) fi enddef; %------------------------------------------------------------------------------------------------- def PB(expr b,c)= comMC[ab_num][incr cntBS]:=b; parMC[ab_num][cntBS]:=c; enddef; def $$(text t)(expr e) = begingroup save cntBS; cntBS:=0; ab_num:=ab_num+1; if known e:: if numeric e:: if (e>=si)and(e<=nl):: if e==dl:: for list==t:: PB(_dl,list) endfor else:: for list==t:: PB(_set_adr,list) PB(_set_line,e) endfor fi elseif (e>=?3)and(e<=?20):: for list==t:: !?(list)(e-?3+3)(1) endfor elseif (e>=??3)and(e<=??20):: for list==t:: !?(list)(e-??3+3)(0) endfor elseif e==Ph1:: !?(t)(6)(1) PB(_dl,-2) PB(_dl,-4) elseif e==Ph2:: !?(t)(6)(1) PB(_dl,-1) PB(_dl,-3) PB(_dl,-5) elseif e==ph1:: !?(t)(6)(0) PB(_dl,-2) PB(_dl,-4) elseif e==ph2:: !?(t)(6)(0) PB(_dl,-1) PB(_dl,-3) PB(_dl,-5) elseif comMC[e][1]==_fuse:: for list==t:: !!?(list)(parMC[e][1])(comMC[e][2])(parMC[e][2]) endfor fi elseif color e:: color_list[incr cntC]:=e; for list==t:: PB(_set_adr,list) PB(_set_colorB,cntC) endfor fi fi cntMC[ab_num]:=cntBS; ab_num %--- Retern value ------- endgroup 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; 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:: if numeric list:: PA(_set_adr,list) PA(_chg_atom,N) PA(_tmp_line,no) PA(_tmp_len,_size_a) PA(_set_psA,H) elseif pair list:: PA(xpart(list),ypart(list)) fi endfor elseif s==SOO:: for list==t:: PA(_set_adr,list) PA(_chg_atom,S) PA(_tmp_rot,35) PA(_tmp_line,dm) PA(_set_psA,O) PA(_tmp_rot,-35) PA(_tmp_line,dm) PA(_set_psA,O) endfor fi elseif pair s:: xs:=xpart(s); ys:=ypart(s); PA(_set_clr,1) for list==t:: if numeric list:: if xs==_postA:: elseif xs==_postB:: PA(_tmp_line,dm) elseif xs==_postC:: PA(_tmp_line,wf) elseif xs==_postD:: PA(_tmp_line,zf) elseif xs==_postE:: PA(_tmp_line,nl) elseif xs==_postF:: PA(_tmp_line,no) fi PA(_set_adr,list) PA(_set_psA,ys) elseif pair list:: PA(xpart(list),ypart(list)) fi endfor PA(_set_clr,0) elseif color s:: color_list[incr cntC]:=s; for list==t:: PA(_set_adr,list) PA(_set_colorA,cntC) endfor fi fi cntMC[ab_num]:=cntAS; ab_num %--- Retern value ------- endgroup enddef; %------------------------------------------------------------------------------------------------- def PS(expr a,b)= comMC[0][incr cntMC[0]]:=a; parMC[0][cntMC[0]]:=b; enddef; def ps_get(expr n)= cntC:=cntMC[0]; cntPS:=cntP; for i=n upto cntP: PS(_jp_atom_abs,ps_adr[i]) PS(_push,1) 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]<>ratio_cr: PS(_tmp_len,ps_len[i]) fi PS(_chg_len,ratio_cr) 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 enddef; %------------------------------------------------------------------------------------------------- def AUX(text s)=s addto chem_structure also currentpicture shifted(sft_X,sft_Y); clearit; enddef; def MCf(text s)= MCd(1,1)(.5,.5)(s); enddef; %------------------------------------------------------------------------------------------------- def MCd(expr RW,RH)(expr FW,FH)(text s)= mc_num:=user_def_number; ab_num:=ab_def_number; 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_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; 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 font_setup; for i=1 upto cntB: put_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 sft_X:=-min_x+(font_wd-len_x)*FW; sft_Y:=-min_y+(font_ht-len_y)*FH; addto chem_structure also currentpicture shifted (sft_X,sft_Y); clearit; enddef; %------------------------------------------------------------------------------------------------ def draw_frame(expr LX,LY,PS,PN)= draw unitsquare xscaled LX yscaled LY shifted PS wpcs PN; enddef; def start_vector= draw (posA[1] shifted (-1mm,0))--(posA[1] shifted (-4mm,0)) withpen penrazor rotated 90 scaled .8mm; 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:=ratio_cr; lenT:=ratio_cr; 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 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=_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=_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<>ratio_cr: 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=ratio_cr: B_len:=lenT; fi else: ring_len:=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=_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<>ratio_cr: 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:=ratio_cr; fi elseif com=_term: termA; elseif com=_set_colorA: colorA[getA(adrT)]:=par; elseif com=_set_colorB: colorB[getB(adrT)]:=par; fi endfor enddef; %------------------------------------------------------------------------------------------------- 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:=ratio_cr; 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=ratio_cr: lenB[cntB]:=B_len; else: lenB[cntB]:=lenT; lenT:=ratio_cr; 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 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; 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 com=_pop: if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; env:=stkM[adrS]; elseif par=0: temp_len:=B_len; fi elseif com=_jp_bond: tempB:=getB(par); posB[cntB+1]:=posA[sB[tempB]]; angT:=angB[tempB]-180; f_Br:=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; elseif com=_jp_atom_abs: adrT:=par; posB[cntB+1]:=posA[adrT]; angT:=br_ang[adrT]; f_Br:=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=_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:=ratio_cr; 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=_term: termB; fi endfor enddef; %------------------------------------------------------------------------------------------------- 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 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)= 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 tn>=0: br_ang[cntA]:=angT+tn/2-90; else: br_ang[cntA]:=angT+tn/2+90; fi else: f_Br:=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); 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 enddef; %------------------------------------------------------------------------------------------------- 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 elseif (m>=-180)and(m<=180): m fi fi enddef; %------------------------------------------------------------------------------------------------- def pic_c(expr i,s)= substring(i,i+1) of s enddef; def put_string(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)); if dx<0: if nB=par_s:k:=i+1;j:=1;forever:exitif pic_c(i+(incr j),s)="}";endfor fi if j>0: nB:=ASCII(pic_c(k+(decr j),s)); fi fi if nB=score_u: if u=0: u:=-.5; else:u:=0; fi; 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): 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 enddef; %------------------------------------------------------------------------------------------------- def wpcs expr n= withpen pencircle scaled n enddef; def sqr(expr WD,HT)= ((0,0)--(WD,0)--(WD,HT)--(0,HT)--cycle) enddef; def sfB(expr p,l,r)= p shifted ((l,0) rotated r) enddef; def z_put(expr PA,PB,PD,CL)= save nA,nC,nD; nC:=length(Le-Ls); for i=0 upto nC/zebra_gap: nA:=zebra_gap*i/nC; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/nC; if nD>((nC-zebra_gap)/nC): nD:=1; fi 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; 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; elseif SB=0: Ls:= cut_off(pT,AL*strW[SA],AL,PA); Le:=PB; pA:=Ls--Le; pB:=tn[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA]; else: Ls:=cut_off(pT,AL*strW[SA],AL,PA); Le:=cut_off(pT,AL*strW[SB],AL,PB); pB:=tn[PA,PB]--tn[PB,PA]; pC:=pA:=Ls--Le; fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_wv= nB:=3pen_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:=.5pen_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 pen_wd; if known colorB[n]: nB:=colorB[n]; fi if LN=si:draw pA Cp(nB); elseif LN=dl:draw pA Cp(nB); draw sfB(pC,gap,ap) Cp(nB); elseif LN=dr:draw pA Cp(nB); draw sfB(pC,gap,am) Cp(nB); elseif LN=dm:draw sfB(pB,gap/1.75,ap) Cp(nB); draw sfB(pB,gap/1.75,am) Cp(nB); elseif LN=tm:draw pA Cp(nB);draw sfB(pA,gap,ap) Cp(nB); draw sfB(pA,gap,am) Cp(nB); elseif LN=wf:fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; elseif LN=wb:fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; elseif LN=bd:draw pA withpen penrazor rotated ap scaled gap Cp(nB); elseif LN=zf:z_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB); elseif LN=zb:z_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB); elseif LN=dt:for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor elseif LN=wv:draw_wv; 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 enddef; %------------------------------------------------------------------------------------------------- vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef; def logfile_out= printf "%------------------------------------------------------------------"; printf "\MOLinfo{"&info[1]&"}{"&info[2]&"}{"&info[3]&"}{"&info[4]&"}%"; printf "{"&info[5]&"}{"&info[ 6]&"}{"&info[ 7]&"}{"&info[ 8]&"}"& "{"&info[9]&"}{"&info[10]&"}{"&info[11]&"}{"&info[12]&"}%"; printf "\MCFinfo{"&jobname&"}"&"{"&decimal(char_num)&"}"&"{"&mp_filename&"}"&"{"&decimal(len_x) &"}"&"{"&decimal(len_y)&"}"&"{"&decimal(ratio_bond_width)&"}"&"{"&decimal(cntA)&"}"&"{}{}%"; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% mc_num:=first_def_number; lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr); 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; for i=3 upto 20: ??[i]:='({{,ring i,}}); endfor for i=3 upto 20: ?[i]:='({,ring i,}); endfor Ph:=Ph1:='( ?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='( ?6,(_dl,-1),(_dl,-3),(_dl,-5)); ph:=ph1:='(??6,(_dl,-2),(_dl,-4),(_dl,-6)); ph2:='(??6,(_dl,-1),(_dl,-3),(_dl,-5)); !:='((_mk_bond,_arg_ang)); !0:='(^^180,180); for i=1 upto 20: !![i]:='(! for j==2 upto i::,! endfor); endfor for i=1 upto 20: ![i]:='({,(_get_len,0),!![i],}); endfor !!:=!!1; Me:='(); Et:=!; Pr:='(!,!); Bu:='(!,!,!); for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,1)); endfor endfor for i=4,5,6: for j=2 upto i-2: ??[i][j]:='((_fuse,i),(j,0)); endfor endfor %------------------------------------------------------------------------------------------------- H :='("H");C:='("C");N:='("N");O:='("O");F:='("F");S:='("S");P:='("P");I:='("I"); Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu}"); Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}"); Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U"); %------------------------------------------------------------------------------------------------- plus:='("+"); minus:='("-"); HH:='("H{_2_}"); NH:='(N,*/*H); NnoH:='(); SO:='(S,//O); SOO :='(S,//O^-35,//O^35); CHO:='("CHO"); OH:='("OH"); COOH:='("COOH"); CH2:='("C{H_2_}"); CH3:='("C{H_3_}"); CN:='("CN"); NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NMe:='(N,/Me); tBu:='(60,-2\,-3*,60); iPr:='(60,-2\); OMe:='(O,!); SMe:='(S,!); OEt:='(O,!,Et); SEt:='(S,!,Et); OiPr:='(O,!,iPr); SiPr:='(S,!,iPr); OPr:='(O,!,Pr); SPr:='(S,!,Pr); COO:='(//O,!,O); COOMe:='(COO,!); COMe:='(//O,!); OCOMe:='(O,!,//O,!); COOEt:='(COO,!,Et); COOiPr:='(COO,!,iPr); COOPr:='(COO,!,Pr); COOtBu:='(COO,!,tBu); NMeMe:='(N,/Me,!); NHCOMe:='(NH,!,//O,!); NHiPr:='(NH,!,iPr); NHtBu:='(NH,!,tBu);NHH:='(N,/H,!,H); NHMe:='(NH,!); NHEt:='(NH,!,Et); CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl);CBr3:='(/Br,/Br^60,60,Br);O_H:='(O,!,H);CO_H:='(//O,!,H); %------------------------------------------------------------------------------------------------ CO_OH:='(//O,!,O,!,H); C_N:='(!~tm,N); N_HH:='(N,/H,60,H); N_OO:='(N,//O,60~dm,O); S_H:='(S,!,H); N_H:='(N,/H); C_HHH:='(/H,/H^60,60,H); %------------------------------------------------------------------------------------------------ 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)=% 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 enddef; def font_size_setup= font_size_set( 1)( 1)(0)("CGHMNOQ"); font_size_set( .9)( 1)(0)("ABDEFIJKLPRSTUVWXYZ-+/>")(cutdraw z01--(aW,hH)--z12); FD("<")(cutdraw z16--z08--z05); FD("0")(draw z09...z14...z10...z19...cycle); FD("1")(draw (hW, 0)--(hW,aH)--(hW-hP,fH)--(hW-hP,aH-2.5hP) vL); FD("2")(cutdraw SP(0,.71)(hP,1.3hP)--(fW,.55aH)..z14..(hP,.5aH)..(hW,.27aH); draw z05--z01 hL); FD("3")(cutdraw SP(0,.77)POh; cutdraw SP(.23,.95)POh sH .5aH-hP; draw (.3aW,hH)--(hW,hH) hL); FD("4")(draw (0,.3aH)--(aW,.3aH) hL; draw (.7aW,0)--(.7aW,aH)--(1.2hP,.3aH+hP) vL); FD("5")(draw z12--z16 hL; draw z13--(hP,.49aH) vL; cutdraw (.5hP,.15aH)..(.65aW,1.3hP)..(fW,.3aH)..(hW,.6aH)..(.6hP,.53aH)); FD("6")(draw z19..(fW,.5fW)..(hW,fW)..(hP,.5fW)..cycle; cutdraw (hP,.4aH)--(hW,aH)); FD("7")(draw (0,.fH)--(aW,fH) hL; draw (aW-1.2hP,aH-fP)--(.4aW,0) vL scaled 1.2); FD("8")(draw POh; draw (hP,.75aH)...z14...(fW,.75aH)...(hW,hH)...cycle;); FD("9")(draw z19..(fW,.5fW)..(hW,fW)..(hP,.5fW)..cycle sH .32aH; cutdraw (fW,.6aH)--(hW, 0)); FD("A")(draw z02--(hW,aH)--z07 vL scaled 1.14; draw .33[z02,(hW,aH)]--.33[z07,(hW,aH)]); FD("B")(draw z13--z14{right}..(.9fH,.75aH)..{left}(.5aW,hH)--z09--(.5aW,hH){right}.. (.9fH,.25aH)..{left}z19--z03; draw z02--z18 vL); FD("C")(cutdraw SP(.05,.95)PO); FD("D")(draw z13--z14..z10..z19--z03; draw z02--z18 vL); FD("E")(draw z05--z01 hL;draw z12--z16 hL;draw z08--(aW,hH) hL;draw z02--z18 vL); FD("F")(draw z12--z16 hL; draw (0,.45aH)--(fW,.45aH) hL; draw z02--z13 vL); FD("G")(cutdraw SP(.06,.97)PO; draw bot (hW,hH)-- bot (aW,hH) hL); FD("H")(draw z02--z18 vL; draw z09--z10; draw z07--(fW,aH) vL); FD("I")(draw z19--z14 vL; draw (hW-fP,hP)--(hW+fP,hP) hL; draw (hW-fP,fH)--(hW+fP,fH) hL); FD("J")(cutdraw z09..(hP,.4aH){down}..{right}z19{right}..{up}(fW,.4aH)..(fW,aH)); FD("K")(cutdraw z02--z18; cutdraw .5[.45[z02,z18],z16]--z07; cutdraw .45[z02,z18]--z16); FD("L")(draw z05--z01 hL; draw z02--z18 vL); FD("M")(draw z02--z18 vL; draw z18--z19--(fW,aH) vL scaled 1.14; draw (fW,aH)--z07 vL); FD("N")(draw z02--z18 vL; draw z07--(fW,aH) vL;draw (1.4hP,aH)--(aW-1.4hP,0) vL scaled 1.4); FD("O")(draw PO); FD("P")(draw z02--z18 vL; draw z13--(.3aW,fH){right}..(fW,.7aH)..{left}(.3aW,.44aH)..(hP,.44aH)) FD("Q")(draw PO; draw (.6aW,.4aH)--z07); FD("R")(draw z02--z18 vL; draw z13--(.3aW,fH){right}..(fW,.7aH)..{left}(.3aW,.44aH)..(hP,.44aH); cutdraw z07{up}..{left}(hW,.44aH)); FD("S")(cutdraw SP(.05,.45)PO; cutdraw SP(.55,.95)PO; draw (fW,.3aH){up}..{up}(hP,.7aH)); FD("T")(draw z12--z16 hL;draw .5[z12,z16]--(hW, 0) vL); FD("U")(cutdraw z18..z09{down}..{right}z19{right}..{up}z10..(fW,aH)); FD("V")(draw z18--(hW, 0) vL scaled 1.2; draw (hW, 0)--(fW,aH) vL scaled 1.2); FD("W")(draw z18--(.25aW,0)--(hW,aH)--(.75aW,0)--(fW,aH) vL scaled 1.08); FD("X")(draw z18..z07 vL scaled 1.4; draw z02..(fW,aH) vL scaled 1.4); FD("Y")(draw z18--(hW,hH)--(fW,aH) vL scaled 1.2; draw (hW,hH)--(hW, 0) vL); FD("Z")(draw z12--z16 hL;draw (1.4hP,fP)--(aW-1.4hP,aH-fP) vL scaled 1.4;draw z01--z05 hL); FD("-")(draw z09--z10 hL); FD("=")(draw (hP,.3aH)--(fW,.3aH) hL;draw (hP,.6aH)--(fW,.6aH) hL); FD("/")(draw (fW,fH)..z01); FD("+")(draw z19--z14 vL; draw z09--z10 hL); FD("a")(draw z19..z10..z14..z09..cycle; draw z07--(fW,aH) vL); FD("b")(draw z19..z10..(hW,aW)..z09..cycle; draw z02--(hP,1.2aH) vL); FD("c")(cutdraw SP(.06,.94)z10..z14..z09..z19..cycle); FD("d")(draw z19..z10..(hW,aW)..z09..cycle; draw z07--(fW,1.2aH) vL); FD("e")(cutdraw SP(0,.92)z10..z14..z09..z19..cycle; draw z10--z09); FD("f")(cutdraw (.5aW,0)--(.5aW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); draw z08--(aW,hH) hL); FD("g")(draw z19..z10..(hW,aW)..z09..cycle sH .3aH; cutdraw (fW,aH)--(fW,hP)..(hW,0)..(.1aW,fP)); FD("h")(draw z02..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..z07; draw (hP,.3aH)--z18 vL); FD("i")(draw (hW, 0)--(hW,.63aH) vL; draw z14 wpcs 1.4fP); FD("j")(draw z19--(hW,.63aH) vL; draw z19..(.25aW,-hP)..z01; draw z14 wpcs 1.4fP); FD("k")(draw z02--z18 vL; cutdraw .5[.45[z02,z18],z16]--z07; cutdraw .45[z02,z18]--z16); FD("l")(draw (hW, 0)--(hW,aH) vL; draw z14--z13 hL; draw z19--(fW,hP) hL); FD("m")(cutdraw z02..(hP,.3aH){up}..(.28aW,.7fH)..{down}(hW,.3aH)..(hW, 0); cutdraw (hW,.3aH){up}..(.7aW,.7aH-hP)..{down}(fW,.3aH)..z07; draw (hP,.3aH)--(hP,.7aH) vL); FD("n")(cutdraw z02..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..z07; draw (hP,.3aH)--(hP,.7aH) vL); FD("o")(draw z19..z10..z14..z09..cycle); FD("p")(draw z19..z10..(hW,aW)..z09..cycle sH .3aH; draw (hP,0)--z18 vL); FD("q")(draw z19..z10..(hW,aW)..z09..cycle sH .3aH; draw (fW,0)--(fW,aH) vL); FD("r")(cutdraw SP(.35,.72)z19..z10..z14..z09..cycle sH -fP; draw z02--z18 vL); FD("s")(cutdraw SP(.05,.45)PO; cutdraw SP(.55,.95)PO; draw (fW,.3aH){up}..{up}(hP,.7aH)); FD("t")(draw (hW, 0)--(hW,aH) vL; draw (0,.66aH)--(aW,.66aH) hL); FD("u")(cutdraw z18..(hP,.55aH){down}..z19..(fW,.55aH){up}..(fW,aH); draw (fW,aH)--z07 vL); FD("v")(draw z18--(hW, 0)--(fW,aH) vL); FD("w")(draw z18--(.25aW,0)--(hW,aH)--(.75aW,0)--(fW,aH) vL); FD("x")(draw z18--z07 vL scaled 1.4; draw (fW,aH)--z02 vL scaled 1.4); FD("y")(draw z18--(hW,hH) vL scaled 1.4; draw (fW,aH)--z02 vL scaled 1.4); FD("z")(draw z12--z16 hL;draw (1.4hP,fP)--(aW-1.4hP,aH-fP) vL scaled 1.4; draw z01--z05 hL); enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def blank_str:= " " enddef; def fixed_r(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef; def fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef; def fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef; def warning(expr s)= message "%"&fdr(3)(incr warning_cnt)&")"&s&" !!!"; enddef; def B_check(expr s)(expr t)(expr n)= if com_str[strA[s]]=t: if nA>n: warning(fdr(4)(s)&" ["&com_str[strA[s]]&"] has "&fdr(3)(nA)&" bonds"); fi fi enddef; vardef stripP(expr a)=if length(a)=4: substring (1,3) of a else: a fi enddef; def STa(expr a,b)= tblA[incr tbl_cnt]:=a; tblN[tbl_cnt]:=0; wtA[tbl_cnt]:=b; enddef; def STb(expr a)(text s)= tblA[incr tbl_cnt]:=a; tblN[tbl_cnt]:=0; for list=s: tblN[tbl_cnt]:=tblN[tbl_cnt]+1; for j=1 upto tbl_max: if list=tblA[j]: tblB[tbl_cnt][tblN[tbl_cnt]]:=j; fi endfor endfor 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",14.007); STa("{Na}",22.990); 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); tbl_max:=tbl_cnt;; STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N"); 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:=0; 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; elseif (lineB[j]=tm): nB:=3; elseif lineB[j]=nl: nB:=0; elseif lineB[j]=0: nB:=0; else: nB:=1; fi if (sB[j]=i)or(eB[j]=i): nA:=nA+nB; fi endfor Bcnt[i]:=nA; if com_str[strA[i]]="": com_str[strA[i]]:="C"; fi if com_str[strA[i]]="C": if nA<4: hide_H:=hide_H+(4-nA); 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); for j=1 upto tbl_cnt: if com_str[strA[i]]=tblA[j]: if tblN[j]=0: sumA[j]:=sumA[j]+1; else: for k=1 upto tblN[j]: sumA[tblB[j][k]]:=sumA[tblB[j][k]]+1; endfor fi knownA:=1; fi endfor if knownA=0: warning(" Unknown Str("&com_str[strA[i]]&") is used "&decimal(i)); fi endfor sumA[2]:=sumA[2]+hide_H; enddef; %------------------------------------------------------------------------------------------------- def checklist_out= Mol_wt:=Mol_wtp:=nA:=0; fomula_str:=""; message "% There were "&fdr(3)(warning_cnt)&" warnings"; message "% width * height = " & fdr(8)(max_x-min_x)&" * "&fdr(8)(max_y-min_y); message "% Shift width * height = "& fdr(8)(min_x)&" * "&fdr(8)(min_y); message "% Bond length = "&fdr(3)(BL)&" Atom size = "&fdr(3)(AL); message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)& " Ring count = "&fdr(3)(cntB-cntA+1); message "%-----------------------------------< atom >< bond >-------"; for i=1 upto cntA: message "% "&fdr(3)(i)&" ("&fdr(10)(xpart(posA[i])/BL)&" ) ("& fdr(10)(ypart(posA[i])/BL)&" ) "&fixed_l(8)(com_str[strA[i]])&" "&fdr(3)(Bcnt[i]); 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)(lineB[i]-si+1)&")"; fi endfor message "%Fomula -----------------------------------------------------------"; for i=1 upto tbl_max: if sumA[i]>=1: tmp_wtp:=(wtA[i]/100)*sumA[i]; if (tmp_wtp<=40)and(Mol_wtp<=40): Mol_wt:=Mol_wt+(wtA[i]*sumA[i]); else: Mol_wtp:=Mol_wtp+tmp_wtp; fi fomula_str:=fomula_str&stripP(tblA[i])&decimal(sumA[i]); message "% "&fixed_l(4)(stripP(tblA[i]))&"("&fdr(9)(wtA[i])&") * "&fdr(6)(sumA[i])&" = " if tmp_wtp<=40: &fdr(12)(wtA[i]*sumA[i]); else: &fdr(12)(tmp_wtp)&" * 100"; fi fi endfor message "% Hide H = "&fdr(3)(hide_H); message "% Molecular Weight: " if Mol_wtp<=40: &fdr(10)(Mol_wt); else: &fdr(10)(Mol_wtp)&" * 100"; fi message "% --------------------------------------"; message "% Molecular Fomula: "&fomula_str; message "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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)& fdr(10)(0)&" "&fixed_l(2)(stripP(com_str[strA[i]]))&" 0 0 0 0"; endfor for i=1 upto cntB: if lineB[i]<>0: if (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2; elseif lineB[i]=tm: nA:=3; elseif (lineB[i]=wf)or(lineB[i]=zb)or(lineB[i]=bd): nB:=1; elseif (lineB[i]=zf)or(lineB[i]=wb)or(lineB[i]=dt): nB:=6; elseif lineB[i]=wv: nB:=4; else: nA:=1; nB:=0; fi printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&" 0 0"; fi endfor printf "M END"; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%