%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % mcf2graph ver 4.34 Copyright (c) 2013-2018 Akira Yamaji % % Permission is hereby granted, free of charge, to any person obtaining a copy of this software % and associated documentation files (the "Software"), to deal in the Software without restriction, % 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(pk)/eps/sgv/png/mdl molfile %---------------------------------------------------------------------------------------------- % This package is located at : http://www.ctan.org/pkg/mcf2graph % Suggestion or request mail to : mcf2graph@gmail.com %---------------------------------------------------------------------------------------------- % Set output no image file : mpost -s bboxmargin=0 FILENAME % Set output first font only : mpost -s bboxmargin=1 FILENAME % Set outputformat to "png" : mpost -s ahangle=1 FILENAME % Set outputformat to "svg" : mpost -s ahangle=2 FILENAME % Set outputformat to "eps" : mpost -s ahangle=3 FILENAME % Set output aux file : mpost -s ahlength=1 FILENAME % Set output report : mpost -s ahlength=2 FILENAME % Set output MOL(V2000) : mpost -s ahlength=5 FILENAME % Set output MOL(V3000) : mpost -s ahlength=6 FILENAME % Set to use plain.mp label,arrow : mpost -s labeloffset=1 FILENAME % Set to use plain.mp label,arrow,atom : mpost -s labeloffset=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; message " This is mcf2graph ver 4.3 2018.11"; %------------------------------------------------------------------------------------------------- newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char; numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[], tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[]; string tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter,atomfont, save_atomfont,save_defaultfont; picture mol_stru[]; path arrow_path,arrow_head; %------------------------------------------------------------------------------------------------- char_num:=str_cnt:=proc_end:=sw_label_emu:=0; sw_numberA:=sw_numberB:=sw_mol_frame:=sw_aux_out:=sw_solid:=sw_expand:=sw_font_frame:=sw_clip:=0; sw_atom_frame:=sw_rep_out:=sw_mol_out:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_arrow:=0; numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20; aux_delimiter:=";"; var1:="jobname"; tag1:="F"; var2:="char_num"; tag2:="C"; for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor %================================================================================================= if (known green)and(known ahlength): f_MP:=1; color color_list[]; atomfont:=defaultfont:=""; mp_log_name:=jobname&"-info.aux"; prologues:=3; %-- default bboxmargin=2------------------------------------------------------------------ if bboxmargin=0: def shipit = enddef; % No image file elseif bboxmargin=1: proc_end:=1; % output first font only fi %--default ahangle=45--------------------------------------------------------------------- if ahangle=1: outputformat:="png"; hppp:=vppp:=0.1; % png format elseif ahangle=2: outputformat:="svg"; % svg format elseif ahangle=3: outputformat:="eps"; % eps format(.eps) fi %--default ahlength=4--------------------------------------------------------------------- if ahlength=1: sw_aux_out:=1; % output aux elseif ahlength=2: sw_rep_out:=1; % output report elseif ahlength=5: sw_mol_out:=1; % output MOL V2000 elseif ahlength=6: sw_mol_out:=2; % output MOL V3000 fi %--default labeloffset=3------------------------------------------------------------------ if labeloffset=1: sw_arrow:=1; defaultfont:="uhvr8r"; % plain.mp label elseif labeloffset=2: sw_arrow:=1; defaultfont:=atomfont:="uhvr8r"; % plain.mp label,atom fi %----------------------------------------------------------------------------------------- if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps"; else: outputtemplate:="%j-%3c."&outputformat; fi def beginchar(expr a,b,c,d)= beginfig(a) w:=b*pt; h:=c*pt; enddef; def endchar = endfig enddef; def printf expr s= write s to mp_log_name enddef; def # = enddef; def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef; if atomfont="": atomfont:="draw"; fi % default atom font if defaultfont="": defaultfont:="draw"; fi % default label font else: f_MP:=0; string defaultfont; dotlabeldiam:=3bp; def Cp(expr s) = enddef; def color = transform enddef; def printf expr s= message s enddef; sw_arrow:=0; %----------------------------------------------------------------------- atomfont:="draw"; defaultfont:="draw"; mode_setup; fi clearit; for i=0 upto 20: mol_stru[i]:=nullpicture; endfor %-------------------------------------------------------------------------------------------------- let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; %-------------------------------------------------------------------------------------------------- ?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1; margin_left_right:=margin_top_bottom:=0.4mm; ratio_bond_width:=0.1; 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:=0.050; offset_thickness:=0.2pt; offset_bond_gap:=0.3pt; offset_zebra_gap:=0.1pt; offset_atom:=0.8pt; offset_wedge:=0.4pt; thickness_font_frame:=0.2pt; max_bond_length:=10mm; bond_len:=8mm; font_wd:=30mm; font_ht:=20mm; %================================================================================================== ahangle:=45; ahlength:=4bp; bboxmargin:=2bp; defaultsize:=8bp; atomfontsize:=8bp; defaultscale:=1; labeloffset:=3bp; ext_defaultline:=0.5bp; %================================================================================================== sub_emb_start:=500; % 500 => 2499 for embedded sub structure (max 2000) 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,_postA,_postB,_postC,_postD,_postE,_postF,_postG,_postH, _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop, _size_a,_numeric,_jump_at,_connect_at,_set_and,_chg_charge); def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= sw_rep_out,sw_numberA,sw_numberB,sw_mol_frame,sw_aux_out,sw_solid,sw_expand,sw_mol_out, sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip,sw_arrow,sw_label_emu, margin_left_right,margin_top_bottom,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,ratio_bond_width,font_wd,font_ht, bond_len,offset_atom,offset_wedge,max_bond_length,offset_zebra_gap,offset_bond_gap, thickness_font_frame,offset_thickness,numberA_start,numberA_end,numberB_start,numberB_end, atomfontsize,defaultsize,defaultscale,labeloffset, 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 enddef; %-------------------------------------------------------------------------------------------------- vardef pic_c(expr i,s)= substring(i,i+1) of s enddef; %-------------------------------------------------------------------------------------------------- def store_par(text t)= nA:=0; for list=t: if save_para[incr nA]<>list: save_para[nA]:=list; fi endfor enddef; def restore_par(text t)= nA:=0; forsuffixes list=t: if list<>save_para[incr nA]: list:=save_para[nA]; fi endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= char_num:=char_num+1; store_par(parameter_list); save_atomfont:=atomfont; save_defaultfont:=defaultfont; begingroup save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext, cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,wdM,htM, inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW, posBs,posBe,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info,pT; numeric lineB[],sB[],eB[],angB[],angA[],lenB[],ang_br[],numS[],wdM[],htM[]; pair posA[],posM[][],pT,posBs,posBe; string info[],cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str, inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; %------------------------------------------------------------------------------------------------ for i:=1 upto max_inf_num: info[i]:=":"; endfor f_ext:=inf_num:=cntM:=0; for list=s: info[incr inf_num]:=list; endfor enddef; %================================================================================================== def endfont= if sw_clip>0: nA:=4095; nB:=-4095; nC:=4095; nD:=-4095; for i=1 upto cntM: if xpart(posM[1][i])nB: nB:=xpart(posM[2][i]); fi if ypart(posM[1][i])nD: nD:=ypart(posM[2][i]); fi endfor font_wd:=nB-nA+2margin_left_right; font_ht:=nD-nC+2margin_top_bottom; for i=1 upto cntM: posM[0][i]:=posM[0][i]+(margin_left_right-nA,margin_top_bottom-nC); endfor fi %----------------------------------------------------------------------------------------------- beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) if (sw_font_frame=1)or(sw_font_frame=3): draw_frame((0,0),w,h,thickness_font_frame); fi if (sw_font_frame=2)or(sw_font_frame=3): nA:=w-2margin_left_right; nB:=h-2margin_top_bottom; pT:=(margin_left_right,margin_top_bottom); draw_frame(pT,nA,nB,thickness_font_frame); fi if sw_font_frame=4: draw_corner(w,h,thickness_font_frame); fi for i=1 upto cntM: addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; endfor if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi endchar; clearit; endgroup; restore_par(parameter_list); atomfont:=save_atomfont; defaultfont:=save_defaultfont; if proc_end=1: scantokens("bye"); fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def set_def_MC= save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#, |,||,|<,>|,|<=,|:,:|,_,d,w,z,inside_def_MC; inside_def_MC:=1; _:=Me; d:=db; w:=wf; z:=zf; tertiarydef a=b == change_bond(a,b) enddef; tertiarydef a:b == change_atom(a,b) enddef; def { == '''( enddef; let } == ); def &primary s == (_set_and,ASCII(s)) enddef; vardef $primary a == a-4095 enddef; def ^^primary n == (_tmp_rot,n) enddef; def ~~primary n == (_tmp_line,n) enddef; def '`primary n == (_tmp_len,n) enddef; def :>primary n == (_tmp_env,n) enddef; def >>primary n == (_chg_env,n) enddef; def ``primary n == (_chg_len,n) enddef; def b == :>b,a 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 == ``n,(_push,1) enddef; def | == (_push,2) enddef; def || == (_pop,2) 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 == (_postF,n) enddef; def */*secondary n == (_postG,n) enddef; enddef; %================================================================================================= vardef '(text s)= ''(incr sub_usr)(s); sub_usr enddef; %------------------------------------------------------------------------------------------------- def ''(expr k)(text TXT)= begingroup if unknown inside_def_MC:: set_def_MC fi cntD[k]:=0; for list==TXT:: if known list:: if pair list:: comD[k][incr cntD[k]]:=xpart(list); parD[k][cntD[k]]:=ypart(list); elseif numeric list:: if list>=sub_emb_start:: for i==1 upto cntD[list]:: comD[k][incr cntD[k]]:=comD[list][i]; parD[k][cntD[k]]:=parD[list][i]; endfor else:: comD[k][incr cntD[k]]:=_mk_bond; parD[k][cntD[k]]:=list; fi elseif string list:: strD[incr str_cnt]:=list; comD[k][incr cntD[k]]:=_set_atom; parD[k][cntD[k]]:=str_cnt; if pic_c(0,list)=="{":: tbl_str_wd[str_cnt]:=1.6; else:: tbl_str_wd[str_cnt]:=1; fi fi fi endfor endgroup enddef; %------------------------------------------------------------------------------------------------- vardef '''(text TXT)= sub_int:=sub_int+1; cntD[sub_int]:=0; for list==TXT:: cntD[sub_int]:=cntD[sub_int]+1; if numeric list:: comD[sub_int][cntD[sub_int]]:=_numeric; parD[sub_int][cntD[sub_int]]:=list; elseif pair list:: comD[sub_int][cntD[sub_int]]:=xpart(list); parD[sub_int][cntD[sub_int]]:=ypart(list); fi endfor sub_int %------- Retern value ------- enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def FR(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 enddef; %------------------------------------------------------------------------------------------------- def FFR(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 enddef; %------------------------------------------------------------------------------------------------- def FRR(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 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 elseif (b>=?3)and(b<=?20):: if a>=sub_int_start:: for i==1 upto cntD[a]:: FR(parD[a][i],b-?3+3) endfor else:: FR(a,b-?3+3) fi elseif b==Ph1:: FR(a,6) PA(_dl,-2) PA(_dl,-4) elseif b==Ph2:: FR(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 comD[b][1]==_fuse:: if comD[b][2]<=6:: FFR(a,parD[b][1],comD[b][2]) elseif (comD[b][2]>=11)and(comD[b][2]<=15):: FRR(a,parD[b][1],comD[b][2]) fi fi elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorB,cntC) fi fi sub_int %------- Retern value ------- 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)(_postH,H) PA(_set_clr,0) ef b==_jump_at:: PA(_jp_atom,a) ef b==_connect_at:: PA(_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) fi ef color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC) fi fi sub_int %------- Retern value ------- enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def ext_setup= pickup pencircle scaled ext_defaultline; dotlabeldiam:=3bp; labeloffset:=3bp; save em; em=defaultscale*defaultsize; if (defaultfont="draw")or(f_MP=0)or(sw_label_emu=1): save label,dotlabel; def label = label_emu enddef; def dotlabel = dotlabel_emu enddef; fi if (sw_arrow=0)or(f_MP=0): save drawarrow,drawdblarrow; def drawarrow = drawarrow_emu enddef; def drawdblarrow = drawdblarrow_emu enddef; fi enddef; %-------------------------------------------------------------------------------------------------- def EXT(text TXT)= begingroup save w,h,wd,ht,n,p,am,aw; pair p[]; ext_setup; w:=font_wd; h:=font_ht; w0:=w-2margin_left_right; h0:=h-2margin_top_bottom; p0:=(margin_left_right,margin_top_bottom); aw:=atom_wd; n:=cntM; for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1; endgroup; enddef; %-------------------------------------------------------------------------------------------------- def ext(text TXT)= begingroup save w,h,n,l,p,am,aw,A,B; numeric A[]dir,B[]dir; pair p[],A[],B[],B[]s,B[]e; ext_setup; w:=mol_wd; h:=mol_ht; l:=bond_len; aw:=atom_wd; p0:=(minX,minY); An:=cntA; Bn:=cntB; for i=1 upto An: A[i]:=posA[i]; A[i]dir:=ang_br[i]; endfor for i=1 upto Bn: B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]:=0.5[B[i]s,B[i]e]; B[i]dir:=angB[i]; endfor TXT addto mol_stru[cntM] also currentpicture; clearit; endgroup; enddef; %================================================================================================== def ext_puts(expr a)(expr STR)= begingroup save cp,sA,pC; pair cp; string sA; picture pC; cp:=a; nB:=defaultscale*defaultsize; nC:=0; %------------------------------------------------------------------------------------------------ for i=0 upto length(STR)-1: sA:=pic_c(i,STR); nA:=ASCII(sA); if sw_label_emu=1: if sA="_": if nC=-0.5: nC:=0; else: nC:=-0.5; fi elseif sA="^": if nC= 0.5: nC:=0; else: nC:= 0.5; fi else: if defaultfont="draw": draw_char(sA,cp+(0,nB*nC),nB,ratio_thickness_char*defaultscale*defaultsize,0); cp:=cp+(nB*tbl_char_wd[nA],0); else: pC:=sA infont defaultfont scaled defaultscale; addto currentpicture also pC shifted (cp+(0,nB*nC)); cp:=cp+(lrcorner pC-llcorner pC); fi fi else: draw_char(sA,cp,nB,ratio_thickness_char*defaultscale*defaultsize,0); cp:=cp+(nB*tbl_char_wd[nA],0); fi endfor endgroup; enddef; %-------------------------------------------------------------------------------------------------- vardef label_emu@#(expr STR,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp save oft,fx,fy,wds,sC,pC; pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt; string sC; picture pC; wds:=0; for i=0 upto length(STR)-1: sC:=pic_c(i,STR); if not((sw_label_emu=1)and((sC="_")or(sC="^"))): if (defaultfont="draw")or(f_MP=0): wds:=wds+defaultscale*defaultsize*tbl_char_wd[ASCII(sC)]; else: pC:=sC infont defaultfont scaled defaultscale; wds:=wds+xpart(lrcorner pC-llcorner pC); fi fi endfor oft:= ( 0, 0); fx:=0.5; fy:=0.5; oft.lft:= ( -1, 0); fx.lft:=1; fy.lft:=0.5; oft.rt := ( 1, 0); fx.rt :=0; fy.rt :=0.5; oft.bot:= ( 0, -1); fx.bot:=0.5; fy.bot:=1; oft.top:= ( 0, 1); fx.top:=0.5; fy.top:=0; oft.ulft:=(-.7, .7); fx.ulft:=1; fy.ulft:=0; oft.urt:= ( .7, .7); fx.urt:=0; fy.urt:=0; oft.llft:=(-.7,-.7); fx.llft:=1; fy.llft:=1; oft.lrt:= ( .7,-.7); fx.lrt:=0; fy.lrt:=1; ext_puts(POS+(labeloffset*oft@#)-(wds*fx@#,defaultscale*defaultsize*fy@#))(STR); enddef; %------------------------------------------------------------------------------------------------- vardef dotlabel_emu@#(expr STR,POS)= label_emu@#(STR,POS); draw POS withpen pencircle scaled dotlabeldiam; enddef; %================================================================================================== def drawarrow_emu expr PAT = arrow_path:=PAT; draw_arrow enddef; %------------------------------------------------------------------------------------------------- def draw_arrow text t = %% modified 'drawarrow' of plain.mp filldraw arrow_head rotated ahead_angle(reverse arrow_path) shifted point infinity of arrow_path t; draw arrow_path t enddef; %------------------------------------------------------------------------------------------------- def drawdblarrow_emu expr PAT = arrow_path:=PAT; draw_dblarrow enddef; %------------------------------------------------------------------------------------------------- def draw_dblarrow text t = filldraw arrow_head rotated ahead_angle(arrow_path) shifted point 0 of arrow_path t; filldraw arrow_head rotated ahead_angle(reverse arrow_path) shifted point infinity of arrow_path t; draw arrow_path t 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 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; enddef; %------------------------------------------------------------------------------------------------- def sub_add_op(expr a,b)= op_cnt[cntP]:=op_cnt[cntP]+1; op_com[cntP][op_cnt[cntP]]:=a; op_par[cntP][op_cnt[cntP]]:=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)= 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 endfor else:: sub_add(_set_adr,c) sub_add(a,b) fi enddef; %================================================================================================= def MCa(expr FW,FH)(text s)= MCd(1,1)(FW,FH)(s) enddef; def MCc(expr RW,RH)(text s)= MCd(RW,RH)(0.5,0.5)(s) enddef; def MCf(text s)= MCd(1,1)(0.5,0.5)(s) enddef; %------------------------------------------------------------------------------------------------- def MCd(expr RW,RH)(expr FW,FH)(text TX)= begingroup save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len, temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA, glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,sA,sC,sD,pA, op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX; %----------------------------------------------------------------------------------------------- def PA= sub_add enddef; def PO= sub_add_op enddef; def PP= sub_pro enddef; def PX= sub_ext enddef; %----------------------------------------------------------------------------------------------- numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[], op_com[][],op_par[][],op_cnt[]; string sA,sC,sD; pair pA; %----------------------------------------------------------------------------------------------- if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi sub_usr:=sub_usr_start; sub_int:=sub_int_start; par_s:=ASCII("{"); par_e:=ASCII("}"); score_u:=ASCII("_"); hat:=ASCII("^"); cntA:=cntB:=cntP:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring; %=============================================================================================== ''(0)(TX,(_term,0)); proc_bond_atom(1); if (cntP>0)and(sw_subst_off=0): ps_get(1); fi char_use_check; if sw_solid=1: bond_len:=font_wd*ratio_bond_width; proc_size_setup; proc_skeleton; proc_scaling; elseif sw_solid=2: proc_size_setup; proc_skeleton; proc_scaling; else: bond_len:=3mm; proc_size_setup; for i=1 upto 6: proc_skeleton; proc_scaling; if (mol_ht/mol_wd)>(font_ht/font_wd): factor:=(font_ht*RH-2margin_top_bottom)/mol_ht; else: factor:=(font_wd*RW-2margin_left_right)/mol_wd; fi exitif factor=1; bond_len:=bond_len*factor; proc_size_setup; endfor if bond_len>max_bond_length: bond_len:=max_bond_length; proc_size_setup; proc_skeleton; proc_scaling; fi fi %----------------------------------------------------------------------------------------------- for i=1 upto cntB: if lineB[i]=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor %----------------------------------------------------------------------------------------------- proc_draw_atom; proc_draw_charge; %----------------------------------------------------------------------------------------------- sftX:=margin_left_right-minX+(font_wd-mol_wd-2margin_left_right)*FW; sftY:=margin_top_bottom-minY+(font_ht-mol_ht-2margin_top_bottom)*FH; posM[0][incr cntM]:=(sftX,sftY); posM[1][cntM]:=(minX+sftX,minY+sftY); posM[2][cntM]:=(max_x+sftX,max_y+sftY); wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht; if sw_mol_frame=1: draw_frame((minX,minY),mol_wd,mol_ht,thickness_font_frame) fi addto mol_stru[cntM] also currentpicture; clearit; endgroup; if ((sw_aux_out=1)or(sw_rep_out=1)or(sw_mol_out>=1))and(f_MP=1): proc_calc_out; fi %----------------------------------------------------------------------------------------------- %%%% message "count of usr ="& decimal(sub_usr) &" "& decimal(sub_usr-sub_usr_start); %%%% message "count of int ="& decimal(sub_int) &" "& decimal(sub_int-sub_int_start); %----------------------------------------------------------------------------------------------- enddef; %------------------------------------------------------------------------------------------------- def ps_put= if f_at=1: An:=getA(adrT); check_adrA(An); else: An:=cntA+1; fi ps_adr[incr cntP]:=An; ps_com[cntP]:=par; op_cnt[cntP]:=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_lineT=0: lineT:=si; fi if f_lenT=0: lenT:=crR; fi if f_rotT=0: rotT:=0; fi if f_envT=0: envT:=hz; fi enddef; %------------------------------------------------------------------------------------------------- def ps_get(expr n)= save sub_int; sub_int:=0; nA:=cntP; nB:=cntD[0]; for i=n upto cntP: 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) endfor proc_bond_atom(nB+1); if cntP>nA: ps_get(nA+1); fi enddef; %------------------------------------------------------------------------------------------------- def draw_frame(expr PS,LX,LY,PN)= draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS wpss PN; enddef; %------------------------------------------------------------------------------------------------- def draw_corner(expr LX,LY,PN)= drawdot(0,0) wpss PN; drawdot(LX,0) wpss PN; drawdot(LX,LY) wpss PN; drawdot(0,LY) wpss PN; enddef; %------------------------------------------------------------------------------------------------- def proc_size_setup= if (bond_len*ratio_atom_bond+offset_atom)<.8bond_len: atom_wd:=bond_len*ratio_atom_bond+offset_atom; else: atom_wd:=.8bond_len; ratio_chain_ring:= .5; fi wedge_wd:= bond_len*ratio_wedge_bond+offset_wedge; zebra_gap:= bond_len*ratio_zebragap_bond+offset_zebra_gap; bondgap:= bond_len*ratio_bondgap_bond+offset_bond_gap; bond_pen_wd:= bond_len*ratio_thickness_bond+offset_thickness; enddef; %------------------------------------------------------------------------------------------------- def proc_scaling= minX:=minY:=4095.999; max_x:=max_y:=-4095.999; for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]); if numS[i]<>0: str_len:=nC:=nD:=0; for j=0 upto length(strD[numS[i]])-1: nA:=ASCII(pic_c(j,strD[numS[i]])); if (nA=score_u)or(nA=hat)or(nA=par_s)or(nA=par_e): if (nA=hat)and(nC<.5atom_wd): nC:=.5atom_wd; fi; if (nA=score_u)and(nD<.5atom_wd): nD:=.5atom_wd; fi; else: str_len:=str_len+atom_wd*tbl_char_wd[nA]; fi endfor str_ang:=(ang_br[i] mod 360); nF:=str_len; if (str_ang<=91)or(str_ang>=269): nF:=0; else: str_len:=0; fi if (xpos-nF+.5atom_wd)max_x: max_x:=xpos+str_len-.5atom_wd; fi if (ypos-nD-.5atom_wd)max_y: max_y:=ypos+nC+.5atom_wd; fi else: if xposmax_x: max_x:=xpos; fi if yposmax_y: max_y:=ypos; fi fi endfor mol_wd:=max_x-minX; mol_ht:=max_y-minY; enddef; %------------------------------------------------------------------------------------------------- def char_use_check= for i=1 upto 128: f_char[i]:=0; endfor if (sw_numberA<>0)or(sw_numberB<>0): for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor else: for i=1 upto cntA: if numS[i]<>0: for j=0 upto length(strD[numS[i]])-1: f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor fi endfor fi enddef; %----------------------------------------------------------------------------------------------- def proc_draw_atom= for i=1 upto cntA: if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end): if sw_numberA=2: nA:=i-numberA_start+1; elseif sw_numberA=3: if numberA_end=1: else: draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]); fi endfor enddef; %------------------------------------------------------------------------------------------------- def proc_draw_charge= for i=1 upto cntA: if andA[i]<>0: sA:=char(andA[i]); nA:=ang_br[i]+and_rot[i]; nC:=nA mod 90; if strD[numS[i]]="": nB:=.5atom_wd; else: if nC<45: nB:=.85atom_wd+sind(nC)*.5atom_wd; else: nB:=.85atom_wd+cosd(nC)*.5atom_wd; fi fi pA:=sfB(posA[i]-(.35atom_wd,.35atom_wd),nB,nA); draw_char(sA,pA,atom_wd,bond_pen_wd*ratio_char_bond,0); else: sA:=""; fi nA:=length(strD[numS[i]]); sC:=substring(nA-3,nA-2) of strD[numS[i]]; if (sA="+")or(sC="+"): chargeA[i]:=1; ef (sA="-")or(sC="-"): chargeA[i]:=-1; else: chargeA[i]:=0; fi endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_bond_atom(expr n)= f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0; stkL[0]:=bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si; andAT:=0; for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor %----------------------------------------------------------------------------------------------- for i=n upto cntD[0]: nC:=comD[0][i]; par:=parD[0][i]; if nC=_push: if par=1: stkL[adrS]:=bondL; stkA[incr 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: adrA:=stkA[decr 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=_postA: ps_put; ef nC=_postB: lineT:=dm; ps_put; ef nC=_postC: lineT:=wf; ps_put; ef nC=_postD: lineT:=zf; ps_put; ef nC=_postE: lineT:=nl; ps_put; ef nC=_postF: lineT:=0; ps_put; ef nC=_postG: lineT:=wv; ps_put; ef nC=_postH: lineT:=nl; lenT:=_size_a; ps_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: f_at:=par; 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 fi endfor enddef; %------------------------------------------------------------------------------------------------- def add_atom= lineB[incr cntB]:=lineT; lineT:=si; if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT; andA[cntA]:=andAT; andAT:=strAT:=and_rot[cntA]:=0; if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_bra:=0; fi if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- def check_adrA(expr n)= if (if f_term=0: n>(cntA+1) else: n>cntA fi)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; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_skeleton= adrA:=adrB:=cntA:=cntB:=angT:=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; angA[0]:=angB[0]:=ang_br[0]:=0; posA[0]:=posBs:=posBe:=(0,0); for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor %---------------------------------------------------------------------------------------------- for i=1 upto cntD[0]: 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: adrA:=stkA[decr 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:=ang_br[adrT]; f_bra:=1; rotT:=0; ef nC=_jp_atom_abs: adrT:=par; posBs:=posA[adrT]; angT:=ang_br[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB; ef nC=_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>=_postA)and(nC<=_postH): 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; fi endfor enddef; %------------------------------------------------------------------------------------------------- def add_bond(expr m)= if m=_arg_ang: nA:=proc_env(angT,envB,60,-60); else: nA:=m; fi if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT; if nA>=0: ang_br[cntA]:=angT+nA/2-90; else: ang_br[cntA]:=angT+nA/2+90; fi else: f_bra:=0; fi angB[cntB+1]:=angT:=(angT+nA) mod 360; if f_end=0: if lenB[cntB+1]=_size_a: posBe:=sfB(posBs,atom_wd,angT); else: nA:=lenB[cntB+1]; glu:=0; if nA<0: nA:=-nA; glu_c(adrT); glu_c(cntA+1); fi posBe:=sfB(posBs,nA*bond_len+glu,angT); fi posA[cntA+1]:=posBe; f_term:=0; else: f_end:=0; f_term:=1; fi cntB:=cntB+1; posBs:=posBe; enddef; %================================================================================================== vardef getA(expr n)= if n>=0: stkA[adrS+1]+n ef n>=-999: cntA+n+1 else: stkA[adrS]+n+4095 fi enddef; %-------------------------------------------------------------------------------------------------- vardef getB(expr n)= if n>=1: stkB[adrS+1]+n ef n=0: tempB ef n>=-999: cntB+n+1 else: stkB[adrS]+n+4095 fi enddef; %-------------------------------------------------------------------------------------------------- def termA= if f_term=0: if f_bra=0: cntA:=cntA+1; numS[cntA]:=strAT; andAT:=strAT:=and_rot[cntA]:=andA[cntA]:=0; if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi if f_MP=1: colorA[cntA]:=0; fi else: f_bra:=0; fi f_term:=1; fi enddef; %-------------------------------------------------------------------------------------------------- def termB= if f_term=0: if f_bra=0: cntA:=cntA+1; ang_br[cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef; %-------------------------------------------------------------------------------------------------- def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT); enddef; %-------------------------------------------------------------------------------------------------- def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 90; nC:=.5tbl_str_wd[numS[n]]*atom_wd; if nB<45: glu:=glu+((sind(nB)*nC)++nC); else: glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi enddef; %-------------------------------------------------------------------------------------------------- vardef proc_env(expr n,m,a,b)= r:=(n mod 360); if m>=sub_emb_start: parD[m][cntB-temp_cntB] else: if m=hz:if r=0:a ef r<=90:b ef r<=180:a ef r<270:b else:a fi ef m=vt:if r=0:b ef r<90:a ef r<=180:b ef r<=271:a else:b fi ef (m>=-180)and(m<=180): m fi fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_atom(expr NUM,POS,ANG,STR,WD)= begingroup save pA,pT,dx,pC,nE,nC; string sB; pair pA,pT; picture pC; %---------------------------------------------------------------------------------------------- if ((ANG mod 360)<=90+1)or((ANG mod 360)>=270-1): dx:=1; else: dx:=-1; fi pT:=POS-(0.5atom_wd*dx*WD,0.5atom_wd); nE:=nC:=0; for i=0 upto length(STR)-1: sB:=pic_c(i,STR); nB:=ASCII(sB); if dx<0: if nB=par_s: k:=i+1; nC:=1; forever: exitif pic_c(i+(incr nC),STR)="}";endfor fi if nC>0: sB:=pic_c(k+(decr nC),STR); nB:=ASCII(sB); fi fi if nB=score_u: if nE=0: nE:=-.5; else: nE:=0; fi; ef nB=hat: if nE=0: nE:= .5; else: nE:=0; fi; ef (nB<>par_s)and(nB<>par_e): nA:=atom_wd*tbl_char_wd[nB]; if (atomfont<>"draw")and(f_MP=1): pC:=sB infont atomfont scaled (atom_wd/atomfontsize); if dx=-1: pA:=pT-(lrcorner pC-llcorner pC)+(0,nE*atom_wd); else: pA:=pT+(0,nE*atom_wd); fi if (sw_numberA>=1)or(sw_numberB>=1): erase fill (llcorner pC--lrcorner pC--urcorner pC--ulcorner pC--cycle) shifted pA; fi addto currentpicture also pC shifted pA Cp(colorA[NUM]); if sw_atom_frame=1: draw ((llcorner pC--lrcorner pC--urcorner pC--ulcorner pC--cycle) shifted pA) withpen pencircle scaled 0.01pt; fi pT:=pT+(lrcorner pC-llcorner pC)*dx; else: if dx=-1: pA:=pT+(-nA,nE*atom_wd); else: pA:=pT+(0,nE*atom_wd); fi if (sw_numberA>=1)or(sw_numberB>=1): erase fill unitsquare xscaled nA yscaled atom_wd shifted pA; fi draw_char(sB,pA,atom_wd,bond_pen_wd*ratio_char_bond,NUM); if sw_atom_frame=1: draw_frame(pA,nA,atom_wd,0.1pt); fi pT:=pT+(nA*dx,0); fi fi endfor endgroup enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_bond(expr NN,BP,EP,ANG,LN)= begingroup save ww,ap,am,hpt,Ls,Le,pA,pB,pC,pT,nL,nC; pair Ls,Le; path pA,pB,pC,pT; %---------------------------------------------------------------------------------------------- nL:=LN; nC:=length(posA[EP]-posA[BP]); if (nC>0)and(nL<>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(numS[BP],numS[EP],posA[BP],posA[EP],nC); fi pickup pencircle scaled bond_pen_wd; if known colorB[NN]: nB:=colorB[NN]; fi %--------------------------------------------------------------------------------------------- if (nL=si)or(sw_bond_single=1): draw pA Cp(nB); ef nL=dl: draw pA Cp(nB); draw sfB(pC,bondgap,ap) Cp(nB); ef nL=dr: draw pA Cp(nB); draw sfB(pC,bondgap,am) Cp(nB); ef nL=dm: draw sfB(pB,bondgap/1.75,ap) Cp(nB); draw sfB(pB,bondgap/1.75,am) Cp(nB); ef nL=db: if ((ANG-ang_br[BP]) mod 360)<=180: nA:=ap; else: nA:=am; fi draw pA Cp(nB); draw sfB(pC,bondgap,nA) Cp(nB); ef nL=tm: draw pA Cp(nB);draw sfB(pA,bondgap,ap) Cp(nB); draw sfB(pA,bondgap,am) Cp(nB); ef nL=wf: fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; ef nL=wb: fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; ef nL=bd: draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); ef nL=bz: bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am),nB); ef nL=zf: wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB); ef nL=zb: wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB); ef nL=dt: for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor ef nL=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; ef nL=vf: draw pA Cp(nB);draw sfB(Le,bondgap,ANG-150)--Le--sfB(Le,bondgap,ANG+150) Cp(nB); ef nL=vb: draw pA Cp(nB);draw sfB(Ls,bondgap,ANG-30)--Ls--sfB(Ls,bondgap,ANG+30) Cp(nB); ef nL=si_: erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 0.8bondgap; draw pA Cp(nB); ef nL=wf_: erase fill sfB(0.15[Ls,Le],.5ww,ap)--sfB(0.15[Ls,Le],.5ww,am)-- sfB(0.85[Ls,Le],1.3ww,am)--sfB(0.85[Ls,Le],1.3ww,ap)--cycle; fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; ef nL=wb_: erase fill sfB(0.15[Ls,Le],1.3ww,ap)--sfB(0.15[Ls,Le],1.3ww,am)-- sfB(0.85[Ls,Le],.5ww,am)--sfB(0.85[Ls,Le],.5ww,ap)--cycle; fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; ef nL=bd_: erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.6bondgap; draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); fi if (sw_numberB>=1)and(NN>=numberB_start)and(NN<=numberB_end): if sw_numberB=2: nB:=NN-numberB_start+1; ef sw_numberB=3: if numberB_end((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 bz_put(expr PA,PB,PC,PD,CL)= 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; fill nA[PB,PA]--nA[PD,PC]--nD[PD,PC]--nD[PB,PA]--cycle Cp(CL); endfor enddef; def cut_off(expr p,w,h,s)= p intersectionpoint sqr(w+.1h,1.1h) shifted (s-(.5(w+.1h),.5(1.1h))); enddef; def clipping(expr SA,SB,PA,PB,LEN)= pT:=PA--PB; nA:=0.6atom_wd/LEN; if (SA=0)and(SB=0): Ls:=PA; Le:=PB; pA:=pB:=pT; pC:=0.1[PA,PB]--0.1[PB,PA]; ef SA=0: Ls:=PA; Le:=cut_off(pT,atom_wd*tbl_str_wd[SB],atom_wd,PB); pA:=Ls--Le; pB:=Ls--nA[PB,PA]; pC:=0.1[PA,PB]--Le; ef SB=0: Ls:= cut_off(pT,atom_wd*tbl_str_wd[SA],atom_wd,PA); Le:=PB; pA:=Ls--Le; pB:=nA[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA]; else: Ls:=cut_off(pT,atom_wd*tbl_str_wd[SA],atom_wd,PA); Le:=cut_off(pT,atom_wd*tbl_str_wd[SB],atom_wd,PB); pB:=nA[PA,PB]--nA[PB,PA]; pC:=pA:=Ls--Le; fi 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 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 Me:='(); Et:='(!); Pr:=!x2:='(!,!); Bu:=!x3:='(!,!,!); for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor %================================================================================================= H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P");F:='("F");I:='("I"); Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu}"); Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}"); Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U"); H[1]:='("{H^+^}");H[-1]:='("{H^-^}");C[1]:='("{C^+^}");C[-1]:='("{C^-^}"); O[1]:='("{O^+^}");O[-1]:='("{O^-^}");N[1]:='("{N^+^}");N[-1]:='("{N^-^}"); S[1]:='("{S^+^}");S[-1]:='("{S^-^}");P[1]:='("{P^+^}");P[-1]:='("{P^-^}"); Li[1]:='("{Li^+^}"); Na[1]:='("{Na^+^}"); Cl[-1]:='("{Cl^-^}"); Br[-1]:='("{Br^-^}"); %------------------------------------------------------------------------------------------------- R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}"); %------------------------------------------------------------------------------------------------- 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_}"); NH:='(N,(_postE,H)); NMe:=N!:='(N,/Me); iPr:=Me!:='(/Me,60); tBu:='(/Me,/Me^60,60); SO:='(S,//O); SOO :='(S,//O^-35,//O^35); OMe:=O!:='(O,!); OEt:=O!2:='(O,!x2); OPr:=O!3:='(O,!x3); OiPr:=OMe!:='(O,!,iPr); SMe:=S!:='(S,!); SEt:=S!2:='(S,!x2); SPr:=S!3:='(S,!x3); SiPr:=SMe!:='(S,!,iPr); COO:='(//O,!,O); COOMe:=COO!:='(COO,!); COOEt:=COO!2:='(COO,!x2); COOiPr:=COOMe!:='(COO,!,iPr); COOPr:=COO!3:='(COO,!x3); COOtBu:='(COO,!,tBu); COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!x2); OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:='(N!,!); NHCOMe:=NHCO!:='(NH,!,//O,!); NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!x2); !NH!:='(!,NH,!); !CO!:='(!,//O,!); !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe); !COOH:='(!,COOH); !CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph); !CHO:='(!,CHO); !NO2:='(!,NO2); !?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); 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); %================================================================================================== nA:=0; for list=parameter_list: save_para[incr nA]:=list; endfor %-------------------------------------------------------------------------------------------------- %%%%%%message "count of sub_usr =" & decimal(sub_usr); %-------------------------------------------------------------------------------------------------- def expand_set= CH3:='(/H,/H^60,60,H); NH:='(N,/H); NH2:='(N,/H,60,H); NO2:='(N,//O,60~dm,O); OH:='(O,!,H); CHO:='(//O,!,H); COOH:='(//O,!,O,!,H); CN:='(!~tm,N); SH:='(S,!,H); !CH3:='(!,CH3); !OH:='(!,OH); !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN); !SH:='(!,SH); !NO2:='(!,NO2); enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def char_size_set(expr a)(expr b)(expr s)= for j=0 upto length(s)-1: nA:=ASCII(pic_c(j,s)); tbl_char_wd[nA]:=a; tbl_char_ht[nA]:=b; endfor enddef; %--------------------------------------------------------------- char_size_set( 1)( 1)("CGHMNOQ"); char_size_set(.9)( 1)("ABDEFIJKLPRSTUVWXYZ/>0; endfor if nA>0: s_tag:=substring (0,nA) of info[j]; s_var:=substring (nA+1,length(info[j])) of info[j]; if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi fi endfor for i=1 upto tbl_cnt: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=bond_cnt:=0; for j=1 upto cntB: if (lineB[j]>=dl)and(lineB[j]<=dm): bondC[j]:=2; ef lineB[j]=tm: bondC[j]:=3; ef (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0; else: bondC[j]:=1; fi if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor Bcnt[i]:=bond_cnt; if strD[numS[i]]="": strD[numS[i]]:="C"; fi if (strD[numS[i]]="C")and(bond_cnt<4): hideH[i]:=4-bond_cnt; cnt_hide_H:=cnt_hide_H+hideH[i]; else: hideH[i]:=0; fi if strD[numS[i]]="C": bond_check(i)(1,2,3,4); ef strD[numS[i]]="N": bond_check(i)(3,5); ef strD[numS[i]]="H": bond_check(i)(1); ef strD[numS[i]]="O": bond_check(i)(2); ef strD[numS[i]]="S": bond_check(i)(2,4,6); ef strD[numS[i]]="P": bond_check(i)(5); ef strD[numS[i]]="OH": bond_check(i)(1); ef strD[numS[i]]="COOH": bond_check(i)(1); ef strD[numS[i]]="CN": bond_check(i)(1); ef strD[numS[i]]="N{H_2_}": bond_check(i)(1); ef strD[numS[i]]="F": bond_check(i)(1); ef strD[numS[i]]="{Cl}": bond_check(i)(1); ef strD[numS[i]]="{Br}": bond_check(i)(1); fi for j=1 upto tbl_cnt: if strD[numS[i]]=tbl_atom_str[j]: if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; else: for k=1 upto tbl_atom[j]: sumA[tbl_subst[j][k]]:=sumA[tbl_subst[j][k]]+1; endfor fi knownA:=1; fi endfor if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi endfor sumA[2]:=sumA[2]+cnt_hide_H; for i=1 upto tbl_cnt: if sumA[i]>=1: nA:=tbl_atom_wt[i]/100*sumA[i]; MWp:=MWp+nA; if (MWp<40)and(nA<40): MW_num:= MW_num+tbl_atom_wt[i]*sumA[i]; MI_num:= MI_num+tbl_atom_mi[i]*sumA[i]; fi cal_FM:=cal_FM&stripP(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi endfor cal_MI:=substring (0,10) of decimal(MI_num); cal_MW:=substring (0,8) of decimal(MW_num); if sw_aux_out=1: proc_auxfile_out; fi if sw_rep_out=1: proc_report_out; fi if sw_mol_out>=1: proc_mol_out; fi endgroup enddef; %================================================================================================== def auxtag_out= for i=1 upto aux_max: exitif tag[i]=""; if i=1: printf tag[1] else: &aux_delimiter&tag[i] fi endfor enddef; %================================================================================================== def proc_auxfile_out= message "["&decimal(char_num)&"]:"&inf_EN; for i=1 upto aux_max: exitif tag[i]=""; if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi & if string scantokens(var[i]): scantokens(var[i]) elseif numeric scantokens(var[i]): decimal(scantokens(var[i])) fi endfor if sw_auxfix=0: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi enddef; %================================================================================================== vardef round_auto(expr n)= if (n<4) and(n>-4): round(n*1000)/1000 elseif (n<40) and(n>-40): round(n*100)/100 elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi enddef; %-------------------------------------------------------------------------------------------------- def proc_report_out= message "------------------------------------------------------------------"; message " Molecular name = "& inf_EN; message " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]); message " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht); message " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY); message " Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd); message " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)& " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H); message "------------------------------------------------------------------"; message "< NO. >( x axis , y axis )< atom >< bond >< hideH >< chg >"; for i=1 upto cntA: message " A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "& fdr(10)(round_auto(ypart(posA[i])/bond_len))&" ) "&fixed_l(8)(strD[numS[i]])& " "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) else: &" " fi if chargeA[i]<>0: &fdr(8)(chargeA[i]) fi; endfor message "------------------------------------------------------------------"; message "< NO. >< bond (sdt)>"; for i=1 upto cntB: nC:=lenB[i]; if nC=_size_a: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi if lineB[i]<>0: nB:=angB[i]; if nB>180: nB:=nB-360; fi message " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])& " ("&fdr(3)(bondC[i]-si+1)&")"&fdr(9)(round_auto(angB[i]))& " ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*bond_len))&")"; fi endfor message "------------------------------------------------------------------"; message "( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; if MWp<=40: cal_MW_str:=cal_MW; cal_MI_str:=cal_MI; else: cal_MW_str:=fdr(10)(MWp)&" * 100"; cal_MI_str:=fdr(10)(MIp)&" * 100"; fi for i=1 upto tbl_cnt: if sumA[i]>=1: nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i]; message " "& fixed_l(5)(stripP(tbl_atom_str[i]))& "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"& " * "&fdr(4)(sumA[i])&" = " if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; else: &fdr(12)(nA)&" * 100"&"["&fdr(12)(nA)&" * 100"&"]"; fi fi endfor message " Molecular Weight [Mono Isotopic] = "& fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]"; message "------------------------------------------------------------------"; message " Weight Calc: " &cal_MW_str &" / Input: " if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi; message " Fomula Calc: "&cal_FM&" / Input: " if inf_FM<>"": &inf_FM&" / "& if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi; message "=================================================================="; enddef; %================================================================================================== def proc_mol_out= save chg_cnt,chg_atm,chg_chg; numeric chg_atm,chg_chg; chg_cnt:=0; %-V2000------------------------------------------------------------------------------------------ if sw_mol_out=1: mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&inf_EN&".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])/bond_len)& fdr(10)(ypart(posA[i])/bond_len)& fdr(10)(0)&" "&fixed_l(2)(stripP(strD[numS[i]]))&" 0 0 0 0"; if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi endfor for i=1 upto cntB: if lineB[i]<>0: if (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2; ef lineB[i]=tm: nA:=3; ef (lineB[i]=wf)or(lineB[i]=zb)or(lineB[i]=bd): nB:=1; ef (lineB[i]=zf)or(lineB[i]=wb)or(lineB[i]=dt): nB:=6; ef 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 if chg_cnt>0: printf "M CHG"&fdr(3)(chg_cnt) for i=1 upto chg_cnt: &fdr(4)(chg_atm[i])&fdr(4)(chg_chg[i]) endfor; fi printf "M END"; %-V3000----------------------------------------------------------------------------------------- elseif sw_mol_out=2: mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&inf_EN&".mol"; printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf ""; printf " 0 0 0 0 0 999 V3000"; printf "M V30 BEGIN CTAB"; printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0"; printf "M V30 BEGIN ATOM"; for i=1 upto cntA: printf "M V30 "&decimal(i)&" "&stripP(strD[numS[i]])&" "& decimal(xpart(posA[i])/bond_len)&" "&decimal(ypart(posA[i])/bond_len)&" 0 0" if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi; endfor printf "M V30 END ATOM"; printf "M V30 BEGIN BOND"; for i=1 upto cntB: if lineB[i]<>0: if (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2; ef lineB[i]=tm: nA:=3; ef (lineB[i]=wf)or(lineB[i]=zb)or(lineB[i]=bd): nB:=1; ef (lineB[i]=zf)or(lineB[i]=wb)or(lineB[i]=dt): nB:=6; ef lineB[i]=wv: nB:=4; else: nA:=1; nB:=0; fi printf "M V30 "&decimal(i)&" "&decimal(nA)&" "&decimal(sB[i])&" "&decimal(eB[i]); fi endfor printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi enddef; %------------------------------------------------------------------------------------------------- vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef; 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