%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % mcf2graph ver 4.72 Copyright (c) 2013-2021 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 outputformat to "eps"(.mps) : mpost 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" (.eps) : mpost -s ahangle=3 FILENAME % Set output information aux file (tag1:var1;tag2:var2) : mpost -s ahlength=1 FILENAME % Set output information aux file (tag1;tag2 var1;var2) : mpost -s ahlength=2 FILENAME % Set output report : mpost -s ahlength=3 FILENAME % Set output MOL file (V2000) : mpost -s ahlength=5 FILENAME % Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME % Set output aux metafont file : mpost -s ahlength=7 FILENAME % Set output aux data-base file : mpost -s ahlength=8 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 4.73 2021.10.10"; %------------------------------------------------------------------------------------------------- newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT, crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL; numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_char[], tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],addA[],add_rot[],chargeA[], com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],lineB[], sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[], cmm_adr[],mc_indent[],at_semicol[]; string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,blank_str,aux_delimiter,atomfont, temps,default_data_file,default_temp_file,mpfont,tag_s,var_s,cal_FM,cal_MW,cal_MI, inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; pair save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe,dum; picture mol_stru[],atom_picture,save_picture,temp_picture; path arrow_path,dottedline_path,line_path,arrow_head; %------------------------------------------------------------------------------------------------- char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=0; sw_abbreviate:=sw_arrow_emu:=sw_numbering:=sw_output:=0; numbering_start:=1; numbering_end:=4095; %------------------------------------------------------------------------------------------------- aux_max:=max_inf_num:=20; aux_delimiter:=";"; blank_str:= " "; dum:=(-4091,0); for i=1 upto aux_max: tag[i]:=""; endfor Font:=1; Mfont:=2; Mcode:=4; Temp:=8; Info:=16; Table:=32; Report:=64; MOL2k:=128; MOL3k:=256; Atom:=8; Bond:=16; Brock:=32; Inverse:=64; Group:=32; Mol:=64; Outside:=1; Inside:=2; Bothside:=Outside+Inside; %------------------------------------------------------------------------------------------------- a_prn_s:=ASCII("("); a_prn_e:=ASCII(")"); a_brc_s:=ASCII("{"); a_brc_e:=ASCII("}"); a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("="); a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&"); a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`"); a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'"); a_bar:=ASCII("|"); a_plus:=ASCII("+"); a_minus:=ASCII("-"); %-------------------------------------------------------------------------------------------------- let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; def ]]]=] ] ] enddef; %-------------------------------------------------------------------------------------------------- primarydef a at b = fat(a,b) enddef; def fat(expr a,b)= mposition:=b; a enddef; def ext(text TXT)= sw_ext_all:=1; def EXT_ALL = TXT enddef; enddef; def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef; %-------------------------------------------------------------------------------------------------- vardef iif(expr a,b,c)=if a: b else: c fi enddef; vardef subc(expr i,s)= substring(i-1,i) of s enddef; vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef; def wpcs expr n= withpen pencircle scaled n enddef; def ppcs expr n= pickup pencircle scaled n enddef; def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef; %------------------------------------------------------------------------------------------------- vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef; vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef; vardef fdr(expr n)(expr s)= fsr(n)(decimal(s)) enddef; vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; %================================================================================================= if (known green)and(known ahlength): f_MP:=1; color color_list[]; for i=1 upto 100: colorA[i]:=colorB[i]:=0; endfor prologues:=3; default_data_file:="mcf_data_base.mcf"; default_temp_file:="temp.mcf"; mpfont:="uhvr8r"; atomfont:=defaultfont:=""; %--default ahangle=45--------------------------------------------------------------------- if ahangle=0: outputformat:="eps"; % eps format(.mps) elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi) elseif ahangle=2: outputformat:="svg"; % svg format elseif ahangle=3: outputformat:="eps"; % eps format(.eps) elseif ahangle=45: outputformat:="eps"; % eps format(.mps) *default fi %--default ahlength=4--------------------------------------------------------------------- if ahlength=1: sw_output:=Info; % output aux file elseif ahlength=2: sw_output:=Info+Table; % output aux file(Table mode) elseif ahlength=3: sw_output:=Report; % output report elseif ahlength=4: sw_output:=Font; % *default elseif ahlength=5: sw_output:=MOL2k; % output MOL(V2000) elseif ahlength=6: sw_output:=MOL3k; % output MOL(V3000) elseif ahlength=7: sw_output:=Mfont; % output aux mf elseif ahlength=8: sw_output:=Mcode+Info; % output aux data-base fi %-- default bboxmargin=2------------------------------------------------------------------ if bboxmargin=1: proc_end:=1; fi % output first font only %--default labeloffset=3------------------------------------------------------------------ if labeloffset=1: defaultfont:=mpfont; % mpost label elseif labeloffset=2: defaultfont:=atomfont:=mpfont; % mpost label,atom fi %--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------ if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps"; else: outputtemplate:="%j-%3c."&outputformat; fi %----------------------------------------------------------------------------------------- def endchar = endfig enddef; def printf expr s= write s to file_name_output enddef; def # = enddef; vardef totalweight expr a= 0 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 %----------------------------------------------------------------------------------------- if sw_output>=Info: if bboxmargin=1: message "* output first font only"; fi message "* jobname="&jobname; message "* numbersystem="&numbersystem; if (ahlength=1)or(ahlength=2): message "* output information file"; message "* file name="&jobname&"-info.aux"; message "* info delimiter="&aux_delimiter; ef ahlength=3: message "* output report file"; message "* file name="&jobname&"-report.txt"; ef ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; ef ahlength=7: message "* output metafont file"; message "* mf file name="&jobname&"-mf.aux"; ef ahlength=8: message "* output data-base file"; message "* data-base file name="&jobname&"-data.aux"; fi message "* outputformat="&outputformat; if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi message "* outputtemplate="&outputtemplate; message "* atomfont="&atomfont; message "* defaultfont="&defaultfont; fi else: f_MP:=0; def image = image_emu enddef; def llcorner = llcorner_emu enddef; def lrcorner = lrcorner_emu enddef; def urcorner = urcorner_emu enddef; def ulcorner = ulcorner_emu enddef; string defaultfont; defaultscale:=1.2; dotlabeldiam:=3bp; def Cp(expr s) = enddef; def color = transform enddef; atomfont:="draw"; defaultfont:="draw"; sw_output:=Font; mode_setup; fi clearit; %-------------------------------------------------------------------------------------------------- ?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=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_hashgap_bond:=0.12; ratio_hash_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.04; offset_thickness:=0.2bp; offset_bond_gap:=0.3bp; offset_hash_gap:=0.1bp; offset_atom:=0.8pt; offset_wedge:=0.4bp; thickness_frame:=0.2bp; max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5bp; %-------------------------------------------------------------------------------------------------- fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5); %================================================================================================== ahangle:=45; ahlength:=4bp; bboxmargin:=2bp; defaultsize:=8bp; defaultscale:=1; labeloffset:=3bp; ext_defaultline:=0.5bp; lonepairdiam:=lonepairspace:=circlediam:=circlepen:=0; %================================================================================================== parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900) parts_emi_start:=1900; % 1901 => 2000 for embedded internal parts (max 100) parts_usr_start:=2000; % 2001 => 3000 for user parts (max 1000) parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000) %-------------------------------------------------------------------------------------------------- def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef; def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line, _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB, _group_si,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric, _jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee, _group_s,_group_e,_rest,_charge,_from,_until, si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r, arc_lb,arc_br,arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_arrow_emu,sw_abbreviate, ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond, ratio_hash_black,ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom, lonepairdiam,lonepairspace,offset_atom,offset_wedge,max_blength,offset_hash_gap, offset_bond_gap,thickness_frame,offset_thickness, numbering_start,numbering_end,defaultsize,defaultscale,labeloffset,mangle,blength, fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap, Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH enddef; %-------------------------------------------------------------------------------------------------- def init_par(text t)= nA:=nB:=nC:=0; for list=t: if numeric list: nA:=nA+1; save_num[nA]:=list; elseif pair list: nB:=nB+1; save_pair[nB]:=list; elseif string list: nC:=nC+1; save_str[nC]:=list; fi endfor enddef; %-------------------------------------------------------------------------------------------------- def store_par(text t)= nA:=nB:=nC:=0; for list=t: if numeric list: nA:=nA+1; if save_num[nA]<>list: save_num[nA]:=list; fi elseif pair list: nB:=nB+1; if save_pair[nB]<>list: save_pair[nB]:=list; fi elseif string list: nC:=nC+1; if save_str[nC]<>list: save_str[nC]:=list; fi fi endfor enddef; %-------------------------------------------------------------------------------------------------- def restore_par(text t)= nA:=nB:=nC:=0; forsuffixes list=t: if numeric list: nA:=nA+1; if list<>save_num[nA]: list:=save_num[nA]; fi elseif pair list: nB:=nB+1; if list<>save_pair[nB]: list:=save_pair[nB]; fi elseif string list: nC:=nC+1; if list<>save_str[nC]: list:=save_str[nC]; fi fi endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= begingroup save ',f_beginchar,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,temp_tag,info_cnt, mc,info,file_name_input,bond_cnt,warning_cnt,hideH_cnt,bondC,filter_s; string info[],mc[],mc,file_name_input,temp_tag,filter_s; %------------------------------------------------------------------------------------------------ def ext=ext_to_font enddef; def add=add_to_molecule enddef; def '=read_ud enddef; %------------------------------------------------------------------------------------------------ inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_Cat:=inf_EXA:=inf_EXB:="-"; mc:=temp_tag:=cal_MW:=cal_MI:=cal_FM:=filter_s:=""; file_name_input:=default_data_file; %------------------------------------------------------------------------------------------------ parts_cnt:=parts_usr_start; parts_int:=parts_int_start; %------------------------------------------------------------------------------------------------ char_num:=char_num+1; store_par(parameter_list); f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0; %------------------------------------------------------------------------------------------------ for list=s: at_colon:=scan_char(":",list,0,1); if at_colon=1: fw_n:=scan_char(" ",list,1,2); bw_n:=scan_char(" ",list,-1,2); mc_row:=mc_row+1; mc_indent[mc_row]:=fw_n-2; mc[mc_row]:=substring (fw_n-1,bw_n) of list; mc:=mc&mc[mc_row]; ef at_colon>=1: info_cnt:=info_cnt+1; info[info_cnt]:=list; tag_s:=substring (0,at_colon-1) of list; var_s:=substring (at_colon,length(list)) of list; if tag_s="f": if f_MP=1: if scan_char(".",var_s,0,1)=0: file_name_input:=var_s&".mcf"; else: file_name_input:=var_s; fi fi ef tag_s="t": if f_MP=1: temp_tag:=var_s; fi ef tag_s="v": if f_MP=1: pickup_data_unit(temp_tag,var_s,1); fi ef tag_s="v+": if f_MP=1: pickup_data_unit(temp_tag,var_s,0); fi else: if known scantokens("inf_"&tag_s): scantokens("inf_"&tag_s):=var_s; fi fi fi endfor %------------------------------------------------------------------------------------------------ mol_stru[0]:=nullpicture; enddef; %================================================================================================== def endfont= if f_EOF=0: %-------------------------------------------------------------------------------------------- if scan_bit(sw_output,Font): if cntM>=1: if sw_ext_all=1: ext_to_font(EXT_ALL); fi if sw_trimming>=1: nA:=nC:=4095; nB:=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_lr; font_ht:=nD-nC+2margin_tb; fsize:=(font_wd,font_ht); for i=1 upto cntM: posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC); posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC); endfor fi %---------------------------------------------------------------------------------------- if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0; if scan_bit(sw_frame,Outside): else: draw_corner((0,0),w,h,0.05bp); fi fi if scan_bit(sw_frame,Outside): draw_frame((0,0),w,h,thickness_frame); fi if scan_bit(sw_frame,Inside): draw_frame((margin_lr,margin_tb),w-2margin_lr,h-2margin_tb,thickness_frame); fi for i=1 upto cntM: addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],w[i],h[i],thickness_frame)) fi endfor if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi %---------------------------------------------------------------------------------------- else: font_wd:=xpart(fsize); font_ht:=ypart(fsize); if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; fi draw (0,h)--(0,0)--(w,0)--(w,h)--(0,h)--(w,0) wpcs thickness_frame; fi %----------------------------------------------------------------------------------------- endchar; clearit; %----------------------------------------------------------------------------------------- if sw_output=Font+Info+Temp: proc_info_out(1,1); ef sw_output=Font+Mcode+Temp: proc_mc_out(1); ef sw_output=Font+Info+Mcode+Temp: proc_info_out(1,1); proc_mc_out(1); ef sw_output=Font+Report+Temp: proc_report_out(1); fi %----------------------------------------------------------------------------------------- ef sw_output=Info: proc_info_out(1,0); ef sw_output=Info+Table: proc_info_out(2,0); ef sw_output=Info+Temp: proc_info_out(1,1); ef sw_output=Info+Mcode: proc_info_out(1,2); ef sw_output=Mcode: proc_mc_out(0); ef sw_output=Mcode+Temp: proc_mc_out(1); ef sw_output=Mfont: proc_mf_out(1); ef sw_output=Report: proc_report_out(0); ef sw_output=Report+Temp: proc_report_out(1); ef sw_output=MOL2k: proc_mol_out(1); ef sw_output=MOL3k: proc_mol_out(2); ef sw_output=Info+Mcode+Temp: proc_mc_out(1); proc_info_out(1,1); fi %--------------------------------------------------------------------------------------------- %% message "* parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start); %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start); %--------------------------------------------------------------------------------------------- fi %--------------------------------------------------------------------------------------------- restore_par(parameter_list); if proc_end=1: scantokens("bye"); fi endgroup; enddef; %------------------------------------------------------------------------------------------------- def pickup_data_unit(expr t,v,f)= begingroup save unit_cnt,f_end,semicol_cnt,f_match,var_n,tag_a,var_a,info_s; string tag_a[],var_a[],info_s; f_end:=unit_cnt:=semicol_cnt:=f_match:=inf_num:=0; if t="n": var_n:=scantokens(v); fi forever: temps:=readfrom file_name_input; if temps=EOF: f_EOF:=1; fi exitif temps=EOF; if subc(1,temps)="%": ef (subc(1,temps)="+")and(subc(2,temps)<>"-"): unit_cnt:=unit_cnt+1; if v="*": f_match:=1; ef t="n": if unit_cnt=var_n: f_match:=1; fi fi if f_match=1: forever: temps:=readfrom file_name_input; if temps=EOF: f_EOF:=1; fi exitif temps=EOF; exitif subc(1,temps)="+"; if subc(1,temps)<>"%": mc_row:=mc_row+1; fw_n:=scan_char(" ",temps,1,1); mc_indent[mc_row]:=fw_n-1; mc[mc_row]:=substring (fw_n-1,length(temps)) of temps; mc:=mc&mc[mc_row]; fi endfor for i=1 upto inf_num: if known scantokens("inf_"&tag_a[i]): scantokens("inf_"&tag_a[i]):=var_a[i]; fi endfor f_end:=1; else: forever: temps:=readfrom file_name_input; if temps=EOF: f_EOF:=1; fi exitif temps=EOF; exitif (subc(1,temps)="+")and(subc(2,temps)="-"); endfor fi else: semicol_cnt:=count_semicol(temps); inf_num:=semicol_cnt+1; for i=1 upto inf_num: if i<=semicol_cnt: info_s:=substring (at_semicol[i-1],at_semicol[i]-1) of temps; else: info_s:=substring (at_semicol[semicol_cnt],length(temps)) of temps; fi at_colon:=scan_char(":",info_s,0,1); tag_a[i]:=substring (0,at_colon-1) of info_s; var_a[i]:=substring (at_colon,length(info_s)) of info_s; if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi endfor fi exitif f_end=1; endfor if f=1: closefrom file_name_input; fi endgroup; enddef; %-------------------------------------------------------------------------------------------------- vardef scan_bit(expr n,b)= if b=0: false else: odd(floor(n/b)) fi enddef; %-------------------------------------------------------------------------------------------------- vardef scan_char(expr c,s,d,n)= save k,n_s; n_s:=0; if d=0: for k=n upto length(s): if subc(k,s)=c: n_s:=k; fi exitif n_s>0; endfor ef d=1: for k=n upto length(s): if subc(k,s)<>c: n_s:=k; fi exitif n_s>0; endfor ef d=-1: for k=length(s) downto n: if subc(k,s)<>c: n_s:=k; fi exitif n_s>0; endfor fi n_s enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def set_def_MC= save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,inside_def_MC; inside_def_MC:=1; pair |,||,##; | :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e); _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let = ==op_equ; let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq; def @$ == jump_atom_abs enddef; def { == read_number( enddef; let } == ); def '==read_id enddef; def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef; def # == chg_length enddef; def $ == abs_adress enddef; def &$ == &.$ enddef; def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef; def /* == group_zf enddef; def */* == group_wv enddef; def ** == group_nb enddef; enddef; %------------------------------------------------------------------------------------------------- vardef '(text TXT)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(TXT); parts_cnt enddef; vardef read_id(text TXT)=read_mcf(incr parts_cnt)(|,#crR,TXT,##,(_com,_rest)); parts_cnt enddef; vardef read_ud(text TXT)=read_mcf(incr parts_cnt)(dum,dum,|,TXT,(_com,_rest)); parts_cnt enddef; vardef abs_adress primary n = if n LT 0:: (n+360)-4095 else:: n-4095 fi enddef; primarydef a from_until b = (_from,a),(_until,b) enddef; tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef; tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef; tertiarydef a op_til b = if known b:: (_tmp_line,b),a else:: _nop,a fi enddef; tertiarydef a op_lt b = if known b:: (_tmp_env,b),a else:: _nop,a fi enddef; tertiarydef a op_bq b = if known b:: (_tmp_len,b),a else:: _nop,a fi enddef; def rot_angle primary n = (_rot_ang,n) enddef; def cyc_atom primary n = (_cyc,n) enddef; def jump_atom_abs primary a = if numeric a:: (_jp_atom,$a) elseif pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi enddef; def jump_atom primary a = if numeric a:: (_jp_atom,a) elseif pair a:: <$0,angle(a)~0`length(a),<$0 fi enddef; def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef; def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef; def group_dm secondary n = /n~dm enddef; def group_wf secondary n = /n~wf enddef; def group_zf secondary n = /n~zf enddef; def group_wv secondary n = /n~wv enddef; def group_nb secondary n = /n~nb enddef; %------------------------------------------------------------------------------------------------- def CP = com_par enddef; def CPe = com_par_ex(0) enddef; def CPx = com_par_ex(1) enddef; %================================================================================================= def read_mcf(expr n)(text TXT)= begingroup save list_cnt,nCP; if unknown inside_def_MC:: set_def_MC fi nCP:=list_cnt:=0; for list==TXT:: if known list:: list_cnt:=list_cnt+1; if pair list:: nCP:=nCP+1; comD[n][nCP]:=xpart(list); parD[n][nCP]:=ypart(list); elseif numeric list:: if list==_nop:: message "unknown command in "AND decimal(n); elseif list>=parts_emb_start:: for i==1 upto cntD[list]:: nCP:=nCP+1; comD[n][nCP]:=comD[list][i]; parD[n][nCP]:=parD[list][i]; endfor else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list; fi elseif string list:: str_cnt:=str_cnt+1; strD[str_cnt]:=list; nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt; fi else:: message "unknown command in "AND decimal(n); fi endfor cntD[n]:=nCP; endgroup enddef; %------------------------------------------------------------------------------------------------- vardef read_number(text TXT)= save --,-+,nA,nB,nC; let -- == from_until; parts_int:=parts_int+1; nA:=0; for list==TXT:: if known list:: if numeric list:: if list==_nop:: message "unknown command in "AND decimal(parts_int); else:: nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=list; fi elseif pair list:: if xpart(list)==_from:: nB:=ypart(list); ef xpart(list)==_until:: nC:=ypart(list); for i==nB upto nC:: nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=i; endfor else:: nA:=nA+1; comD[parts_int][nA]:=xpart(list); parD[parts_int][nA]:=ypart(list); fi fi else:: message "unknown command in "AND decimal(parts_int); fi endfor cntD[parts_int]:=nA; parts_int %------- Retern value ------- enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def fuse_ring(expr a,b) = CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,_len_s) CP(_chg_len,_ring_len) for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_bonds(expr a,b,c) = CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,_len_s) if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CP(_mk_bond,60) endfor elseif b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80) elseif c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi elseif b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi CP(_com,_len_e) if ypart(a)<=0:: CP(_cyc_eB,ypart(a)-c+1) else:: CP(_cyc_eB,ypart(a)) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_size(expr a,b,c) = CP(_jp_bond,a) CP(_rot_ang,180) CP(_com,_len_s) CP(_chg_len,c DIV 10) if b==5:: CP(_mk_bond,72-((c-9) MUL 1.5)) CP(_mk_bond,72+(c-9)) CP(_mk_bond,72+(c-9)) elseif b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor elseif b==7:: CP(_mk_bond,360 DIV 7-(c-8)) for i==1 upto 4:: CP(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor elseif b==8:: CP(_mk_bond,45-(c-8)) for i==1 upto 5:: CP(_mk_bond,45+((c-8) DIV 3)) endfor fi CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; %================================================================================================= vardef change_bond(expr a,b) = save nCP; if known b:: parts_int:=parts_int+1; nCP:=0; if numeric b:: if (b>=si)and(b<=bd_):: CPe(a)(_set_line,b) elseif (b>=?3)and(b<=?20):: if a>=parts_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor else:: fuse_ring(a,b-?3+3) fi elseif b==Ph1:: fuse_ring(a,6) CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl) elseif b==Ph2:: fuse_ring(a,6) CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl) CP(_set_adr,-5) CP(_set_line,dl) elseif comD[b][1]==_fuse:: if comD[b][2]<=6:: fuse_ring_bonds(a,parD[b][1],comD[b][2]) elseif (comD[b][2]>=11)and(comD[b][2]<=15):: fuse_ring_size(a,parD[b][1],comD[b][2]) fi fi elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC) fi cntD[parts_int]:=nCP; parts_int %------- Retern value ------- fi enddef; %------------------------------------------------------------------------------------------------- vardef change_atom(expr a,b)= save nCP; if known b:: parts_int:=parts_int+1; nCP:=0; if numeric b:: if (b GT parts_emb_start)and(b<=parts_atom_end):: CPe(a)(_chg_atom,b) ef b==NH:: CPe(a)(_chg_atom,N) if NH<>xNH:: CP(_tmp_line,nl) fi CP(_com,_group_s) CPx(a)(_group_si,H) CP(_com,_group_e) ef b==N!:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,_) CP(_com,_group_e) ef b==N!2:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,!) CP(_com,_group_e) ef b==??:: CP(_com,_group_s) CP(_tmp_rot,35) CPx(a)(_group_si,_) CP(_tmp_rot,-35) CPx(a)(_group_si,_) CP(_com,_group_e) ef b==SOO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_line,dm) CP(_tmp_rot,35) CPx(a)(_group_si,O) CP(_tmp_line,dm) CP(_tmp_rot,-35) CPx(a)(_group_si,O) CP(_com,_group_e) ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_line,dm) CPx(a)(_group_si,O) CP(_com,_group_e) ef b==n_:: CP(_com,_group_s) CP(_set_add,a_minus) CP(_chg_add,a) CP(_com,_group_e) ef b==p_:: CP(_com,_group_s) CP(_set_add,a_plus) CP(_chg_add,a) CP(_com,_group_e) fi ef pair b:: CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e) ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC) fi cntD[parts_int]:=nCP; parts_int %------- Retern value ------- fi enddef; %------------------------------------------------------------------------------------------------- def com_par(expr a,b)= nCP:=nCP+1; comD[parts_int][nCP]:=a; parD[parts_int][nCP]:=b; enddef; %------------------------------------------------------------------------------------------------- def com_par_ex(expr f)(expr c)(expr a,b)= if c>=parts_emb_start:: for i==1 upto cntD[c]:: if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b) ef f==1:: com_par(comD[c][i],parD[c][i]) fi endfor else:: com_par(_set_adr,c) com_par(a,b) fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def puts(expr POS)(expr STR)= begingroup save temp_c,temp_p; pair temp_p; string temp_c; temp_p:=POS; nC:=defaultscale*defaultsize; if (defaultfont="draw")or(f_MP=0): for i=1 upto length(STR): temp_c:=subc(i,STR); draw_char(temp_c,temp_p,nC,ratio_thickness_char*nC,0); temp_p:=temp_p+(nC*tbl_char_wd[ASCII(temp_c)],0); endfor else: for i=1 upto length(STR): temp_c:=subc(i,STR); temp_picture:=temp_c infont defaultfont scaled defaultscale; addto currentpicture also temp_picture shifted temp_p; temp_p:=temp_p+(lrcorner temp_picture-llcorner temp_picture); endfor fi endgroup 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): save label,dotlabel; def label = label_emu enddef; def dotlabel = dotlabel_emu enddef; else: defaultfont:=mpfont; fi if (sw_arrow_emu=1)or(f_MP=0): save drawarrow,drawdblarrow; def drawarrow = drawarrow_emu enddef; def drawdblarrow = drawdblarrow_emu enddef; fi enddef; %------------------------------------------------------------------------------------------------- def add_to_molecule(text TXT)= begingroup save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,__,**,=>,<<,/*; numeric A[]dir,B[]up,A[]ang,B[]ang; pair __,p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,B[]up,B[]left,B[]right,B[]down; path B[]; ext_setup; def plus = circled_plus_add enddef; def minus = circled_minus_add enddef; def lonepair = lone_pair_add enddef; let ** = scaled; let << = rotated; let => = shifted; __ = (1,0); primarydef a /* b = point b of a enddef; %---------------------------------------------- w:=mol_wd; h:=mol_ht; l:=blen; aw:=atom_wd; p0:=(minX,minY); An:=cntA; Bn:=cntB; lonepairdiam:=0.3aw; lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2bp; for i=1 upto cntA: A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]); A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180); endfor for i=1 upto cntB: B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]m:=0.5[B[i]s,B[i]e]; B[i]:=B[i]s--B[i]e; B[i]ang:=angB[i]; B[i]up:=dir(angB[i]); B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90); endfor TXT addto mol_stru[cntM] also currentpicture; clearit; endgroup; enddef; %------------------------------------------------------------------------------------------------- def ext_to_font(text TXT)= begingroup save w,h,An,Bn,wd,ht,n,p,am,aw,__,**,<<,=>,/*; pair __,p[]; let ** = scaled; let << = rotated; let => = shifted; primarydef a /* b = point b of a enddef; __ = (1,0); %---------------------------------------------------------------------- ext_setup; w:=xpart(fsize); h:=ypart(fsize); An:=cntA; Bn:=cntB; w0:=w-2margin_lr; h0:=h-2margin_tb; p0:=(margin_lr,margin_tb); 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; %------------------------------------------------------------------------------------------------- vardef image_emu(text TXT) = save_picture:=currentpicture; currentpicture:=nullpicture; TXT; temp_picture:=currentpicture; currentpicture:=save_picture; temp_picture enddef; %------------------------------------------------------------------------------------------------- vardef scan_picture(expr PIC,SD)= save iw,erase_h,erase_v; path erase_h,erase_v; nD:=0.2bp; if (SD=1)or(SD=3): nS:=-max_labelsize; nE:=max_labelsize; nB:=nD; nC:=-nD; elseif (SD=2)or(SD=4): nS:=max_labelsize; nE:=-max_labelsize; nB:=-nD; nC:=0; fi if (SD=1)or(SD=2): erase_h:=unitsquare xscaled 2max_labelsize yscaled nD shifted (-max_labelsize,nC); elseif (SD=3)or(SD=4): erase_v:=unitsquare xscaled nD yscaled 2max_labelsize shifted (nC,-max_labelsize); fi temp_picture:=currentpicture; currentpicture:=PIC; erase fill unitsquare scaled nD shifted (-max_labelsize,-max_labelsize); iw:=totalweight currentpicture; if iw>=0: for i=nS step nB until nE: if (SD=1)or(SD=2): erase fill erase_h shifted (0,i); elseif (SD=3)or(SD=4): erase fill erase_v shifted (i,0); fi nA:=i; exitif (totalweight currentpicture)=1: ratio_atom_bond:=0.25; fi if (sw_expand=1)or(scan_bit(sw_output,MOL2k))or(scan_bit(sw_output,MOL3k)): expand_set; crR:=1; else: crR:=-ratio_chain_ring; fi cntA:=cntB:=cntC:=cnt_group:=0; strD[0]:="C"; str_cnt:=2000; %----------------------------------------------------------------------------------------------- font_wd:=xpart(fsize); font_ht:=ypart(fsize); margin_lr:=xpart(fmargin); margin_tb:=ypart(fmargin); %=============================================================================================== read_mcf(0)(TXT,(_com,_term)); proc_bond_atom(0)(1); if (cnt_group>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi char_use_check; %-scaling--------------------------------------------------------------------------------------- if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling; elseif blength>0: blen:=font_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling; else: blen:=3mm; proc_size_setup; if xpart(msize)<1: m_wd:=font_wd*xpart(msize); else: m_wd:=font_wd; fi if ypart(msize)<1: m_ht:=font_ht*ypart(msize); else: m_ht:=font_ht; fi for i=1 upto 6: proc_skeleton(0); proc_scaling; if (mol_ht/mol_wd)>(m_ht/m_wd): if ypart(msize)>1: factor:=ypart(msize)/mol_ht; else: factor:=((font_ht-2margin_tb)*ypart(msize))/mol_ht; fi else: if xpart(msize)>1: factor:=xpart(msize)/mol_wd; else: factor:=((font_wd-2margin_lr)*xpart(msize))/mol_wd; fi fi exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup; endfor if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi fi %----------------------------------------------------------------------------------------------- for i=1 upto cntA: if addA[i]<>0: temp_c:=char(addA[i]); if temp_c="+": chargeA[i]:=1; elseif temp_c="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi else: chargeA[i]:=0; fi endfor %=============================================================================================== if scan_bit(sw_output,Font): %-draw atom----------------------------------------------------------------------------------- if sw_numbering=0: for i=1 upto cntA: draw_atom(i); endfor fi %-draw add to atom---------------------------------------------------------------------------- for i=1 upto cntA: if addA[i]<>0: nA:=angX[i]+add_rot[i]; nC:=nA mod 90; if numS[i]=0: nB:=.5atom_wd; else: nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i]; fi temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA); draw_char(temp_c,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0); fi endfor %-draw bond----------------------------------------------------------------------------------- for i=1 upto cntB: if lineB[i]=si_: draw_bond(i); fi endfor %-atom numbering------------------------------------------------------------------------------ if scan_bit(sw_numbering,Atom): for i=1 upto cntA: if (i>=numbering_start)and(i<=numbering_end): if scan_bit(sw_numbering,Brock): nA:=i-numbering_start+1; elseif scan_bit(sw_numbering,Inverse): nA:=iif(numbering_end=numbering_start)and(i<=numbering_end): if scan_bit(sw_numbering,Brock): nB:=i-numbering_start+1; elseif scan_bit(sw_numbering,Inverse): nB:=iif(numbering_end1: sftX:=xpart(mposition)-minX; else: sftX:=margin_lr-minX+(font_wd-mol_wd-2margin_lr)*xpart(mposition); fi if ypart(mposition)>1: sftY:=ypart(mposition)-minY; else: sftY:=margin_tb-minY+(font_ht-mol_ht-2margin_tb)*ypart(mposition); fi cntM:=cntM+1; posM[0][cntM]:=(sftX,sftY); posM[1][cntM]:=(minX+sftX,minY+sftY); posM[2][cntM]:=(maxX+sftX,maxY+sftY); wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht; mol_stru[cntM]:=currentpicture; clearit; if cntC>=1: for i=1 upto cntA: if colorA[i]<>0: colorA[i]:=0; fi endfor for i=1 upto cntB: if colorB[i]<>0: colorB[i]:=0; fi endfor fi fi if sw_output>=Info: proc_check_structure(0); fi endgroup; enddef; %------------------------------------------------------------------------------------------------- def add_group= if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi cnt_group:=cnt_group+1; cnt_group[cnt_group]:=0; store_group(_jp_absA,nE) store_group(_com,_len_s) if lineT<>nb: store_group(_tmp_line,lineT) fi if rotT<>0: store_group(_rot_ang,rotT) fi if lenT<>crR: store_group(_chg_len,lenT) fi if envT<>hz: store_group(_chg_env,envT) fi if lineT=nl: store_group(_chg_len,_size_atom) store_group(_adj_ang,0) fi if lineT<>nb: store_group(_mk_bond,0) fi for i=1 upto cntD[par]: store_group(comD[par][i],parD[par][i]) endfor store_group(_com,_len_e) store_group(_chg_env,hz) store_group(_com,_term) 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 store_group(expr a,b)= cnt_group[cnt_group]:=cnt_group[cnt_group]+1; com_group[cnt_group][cnt_group[cnt_group]]:=a; par_group[cnt_group][cnt_group[cnt_group]]:=b; enddef; %================================================================================================= def read_group(expr a)(expr n)= save_cnt_group:=cnt_group; save_cntD:=cntD[a]; for i=n upto cnt_group: for j=1 upto cnt_group[i]: cntD[a]:=cntD[a]+1; comD[a][cntD[a]]:=com_group[i][j]; parD[a][cntD[a]]:=par_group[i][j]; endfor endfor proc_bond_atom(a)(save_cntD+1); if cnt_group>save_cnt_group: read_group(a)(save_cnt_group+1); fi enddef; %================================================================================================= def draw_frame(expr PS,LX,LY,PN)= draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS withpen pensquare scaled PN; enddef; %------------------------------------------------------------------------------------------------- def draw_corner(expr PS,LX,LY,PN)= draw( 0, 0) shifted PS wpcs PN; draw(LX, 0) shifted PS wpcs PN; draw(LX,LY) shifted PS wpcs PN; draw( 0,LY) shifted PS wpcs PN; enddef; %------------------------------------------------------------------------------------------------- def proc_size_setup= if (blen*ratio_atom_bond+offset_atom)<.8blen: atom_wd:=blen*ratio_atom_bond+offset_atom; else: atom_wd:=.8blen; ratio_chain_ring:= .5; fi wedge_wd:= blen*ratio_wedge_bond+offset_wedge; hash_gap:= blen*ratio_hashgap_bond+offset_hash_gap; bondgap:= blen*ratio_bondgap_bond+offset_bond_gap; bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness; enddef; %------------------------------------------------------------------------------------------------- def proc_scaling= minX:=minY:=4095; maxX:=maxY:=-4095; for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]); if numS[i]<>0: nU:=nD:=nP:=nL:=nR:=0; for j=1 upto length(strD[numS[i]]): temp_c:=subc(j,strD[numS[i]]); if (temp_c="^"): nU:=.5atom_wd; elseif (temp_c="_"): nD:=.5atom_wd; elseif (temp_c<>"{")and(temp_c<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(temp_c)]; fi endfor if (angX[i]<=90)or(angX[i]>=270): nR:=nP; else: nL:=nP; fi if (xpos-nL+.5atom_wd)maxX: maxX:=xpos+nR-.5atom_wd; fi if (ypos-nD-.5atom_wd)maxY: maxY:=ypos+nU+.5atom_wd; fi else: if xposmaxX: maxX:=xpos; fi if yposmaxY: maxY:=ypos; fi fi endfor mol_wd:=maxX-minX; mol_ht:=maxY-minY; enddef; %------------------------------------------------------------------------------------------------- def char_use_check= for i=1 upto 128: f_char[i]:=0; endfor if sw_numbering>=1: for j=a_zero upto a_nine: f_char[j]:=1; endfor else: for i=1 upto cntA: if numS[i]<>0: for j=1 upto length(strD[numS[i]]): f_char[ASCII(subc(j,strD[numS[i]]))]:=1; endfor fi endfor fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_bond_atom(expr a)(expr n)= f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0; bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si; addAT:=markA:=markB:=saveA:=saveB:=0; %----------------------------------------------------------------------------------------------- for i=n upto cntD[a]: com:=comD[a][i]; par:=parD[a][i]; if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom(0); ef com=_set_adr: adrT:=par; ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB; ef par=_rest: markA:=saveA; markB:=saveB; ef par=_moff: markA:=markB:=0; ef par=_term: termA; ef par=_len_s: temp_lenE:=bondL; ef par=_len_e: bondL:=temp_lenE; ef par=_len_ss: temp_lenF:=bondL; ef par=_len_ee: bondL:=temp_lenF; ef par=_group_s: f_at:=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=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=crR; fi ef com=_set_atom: strAT:=par; ef com=_group_si: add_group; ef com=_jp_bond: termA; nA:=getB(par); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1; ef com=_jp_atom: termA; nA:=getA(par); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1; ef com=_jp_absA: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB; ef com=_chg_atom: numS[getA(adrT)]:=parD[par][1]; ef com=_chg_len: if par=_ring_len: bondL:=ringL; else: bondL:=par; fi ef com=_get_len: if par=_tmp_len: if bondL=crR: bondL:=lenT; fi ef par=_ring_len: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi else: ringL:=lenB[getB(par)]; fi ef com=_tmp_len: lenT:=par; ef com=_set_line: lineB[getB(adrT)]:=par; ef com=_tmp_line: lineT:=par; ef com=_tmp_rot: rotT:=par; ef com=_cyc: check_adrA(getA(par)); add_atom(getA(par)); ef com=_cyc_eB: add_atom(eB[getB(par)]); ef com=_cyc_sB: add_atom(sB[getB(par)]); ef com=_chg_env: envB:=par; ef com=_tmp_env: envT:=par; ef com=_set_colorA: colorA[getA(adrT)]:=par; ef com=_set_colorB: colorB[getB(adrT)]:=par; ef com=_set_add: addAT:=par; ef com=_chg_add: addA[getA(par)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(par)]:=rotT; fi else: fi endfor enddef; %------------------------------------------------------------------------------------------------- def add_atom(expr n)= cntB:=cntB+1; lineB[cntB]:=lineT; lineT:=si; if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT; addA[cntA]:=addAT; addAT:=strAT:=add_rot[cntA]:=0; if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi else: f_bra:=0; fi if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- def check_adrA(expr n)= if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi enddef; def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_skeleton(expr a)= markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=0; envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle; angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0); %----------------------------------------------------------------------------------------------- for i=1 upto cntD[a]: com:=comD[a][i]; par:=parD[a][i]; if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par,1); ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB; ef par=_rest: markA:=saveA; markB:=saveB; ef par=_moff: markA:=markB:=0; ef par=_term: termB; ef par=_group_e: lineT:=si; lenT:=crR; rotT:=envT:=0; fi ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0; ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0; ef com=_jp_absA: adrT:=par; posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB; ef com=_adj_ang: angT:=adjust_ang(angT); ef com=_rot_ang: if par>-3700: angT:=(angT+par) mod 360; else: angT:=(par+4095) mod 360; fi ef com=_tmp_rot: rotT:=par; ef com=_group_si: rotT:=0; ef com=_chg_env: envB:=par; ef com=_tmp_env: envT:=par; ef com=_cyc: add_bond(angle(posA[getA(par)]-posBs)-angT,0); ef com=_cyc_sB: add_bond(angle(posA[sB[getB(par)]]-posBs)-angT,0); ef com=_cyc_eB: add_bond(angle(posA[eB[getB(par)]]-posBs)-angT,0); else: fi endfor enddef; %------------------------------------------------------------------------------------------------- def add_bond(expr ROT,FLG)= if ROT=_arrange_ang: nA:=arrange_ang(angT mod 360); else: nA:=ROT; fi if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT; angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360; else: f_bra:=0; fi cntB:=cntB+1; if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi if FLG=1: if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT); else: nA:=lenB[cntB]; if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi posBe:=sfrt(posBs,nA*blen+nB,angT); fi posA[cntA+1]:=posBe; f_term:=0; else: f_term:=1; fi posBs:=posBe; enddef; %------------------------------------------------------------------------------------------------- vardef arrange_ang(expr n)= if cntB=0: angT:=(angT-180) mod 360; 180 else: if envB>=parts_emb_start: parD[envB][cntB-temp_cntB+3] else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi ef abs(envB)<=180: envB fi fi fi enddef; %------------------------------------------------------------------------------------------------- vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef; %================================================================================================= vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef; vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi enddef; %------------------------------------------------------------------------------------------------- def termA= if f_term=0: if f_bra=0: cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT; addAT:=strAT:=rotT:=0; else: f_bra:=0; fi f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- def termB= if f_term=0: if f_bra=0:cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- vardef glu_atom(expr NUM)= if numS[NUM]<>0: nE:=angT mod 90; nF:=0.5atom_wd;(iif(nE<45,sind(nE),cosd(nE))*nF)++nF else: 0 fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_atom(expr NUM)= begingroup if numS[NUM]<>0: save slen,f_wd,f_ht,r_ff,pos_a,pos_c,temp_c,temp_s,dir_str; string temp_c,temp_s; pair pos_a,pos_c; %------------------------------------------------------- temp_s:=strD[numS[NUM]]; slen:=length(temp_s); nA:=angX[NUM]; dxA[NUM]:=dir_str:=iif((nA<=90)or(nA>=270),1,-1); wdA[NUM]:=nC:=0; pos_c:=(0,0); pos_a:=posA[NUM]-(.5atom_wd*dir_str,.5atom_wd); if (atomfont<>"draw")and(f_MP=1): atom_picture:="C" infont atomfont; r_ff:=atom_wd/(ypart(ulcorner atom_picture)-ypart(llcorner atom_picture)); fi for i=1 upto slen: if nC=0: temp_c:=subc(i,temp_s); if (dir_str=-1)and(temp_c="{"): nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,temp_s)="}"; endfor fi else: nC:=nC-1; temp_c:=subc(nD+nC,temp_s); fi if temp_c="_": pos_c:=iif(pos_c=(0,0),(0,-.5atom_wd),(0,0)); elseif temp_c="^": pos_c:=iif(pos_c=(0,0),(0, .5atom_wd),(0,0)); elseif (temp_c<>"{")and(temp_c<>"}"): if (atomfont="draw")or(f_MP=0): f_wd:=atom_wd*tbl_char_wd[ASCII(temp_c)]; if dir_str=-1: pos_a:=pos_a-(f_wd,0); fi draw_char(temp_c,pos_a+pos_c,atom_wd,bond_pen_wd*ratio_char_bond,NUM); if scan_bit(sw_frame,Atom): draw_frame(pos_a+pos_c,f_wd,atom_wd,thickness_frame); fi if dir_str=1: pos_a:=pos_a+(f_wd,0); fi else: atom_picture:=temp_c infont atomfont; f_wd:=(xpart(lrcorner atom_picture)-xpart(llcorner atom_picture))*r_ff; f_ht:=(ypart(urcorner atom_picture)-ypart(llcorner atom_picture))*r_ff; if dir_str=-1: pos_a:=pos_a-(f_wd,0); fi addto currentpicture also atom_picture scaled (r_ff*(1-2ratio_atomgap_atom)) shifted (pos_a+pos_c+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) Cp(colorA[NUM]); if scan_bit(sw_frame,Atom): draw_frame(pos_a+pos_c,f_wd,f_ht,thickness_frame); fi if dir_str=1: pos_a:=pos_a+(f_wd,0); fi fi wdA[NUM]:=wdA[NUM]+f_wd; fi endfor fi endgroup enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_bond(expr NUM)= begingroup save ww,aw,ap,am,ang,col,len,Ls,Le,pA,zA,zL; pair pA,Ls,Le; path zA,zL; %----------------------------------------------------------------------------------------------- nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM]; col:=colorB[NUM]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90; aw:=atom_wd; %----------------------------------------------------------------------------------------------- if (numS[nS]=0)and(numS[nE]=0)or(sw_numbering>=1): Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9); ef numS[nS]=0: Le:=zL intersectionpoint frame_str(nE); Ls:=posA[nS]; pA:=(.15,1); ef numS[nE]=0: Ls:=zL intersectionpoint frame_str(nS); Le:=posA[nE]; pA:=(0,.85); else: Ls:=zL intersectionpoint frame_str(nS); Le:=zL intersectionpoint frame_str(nE); pA:=(0,1); fi zA:=Ls--Le; len:=length(Le-Ls); %----------------------------------------------------------------------------------------------- pickup pencircle scaled bond_pen_wd; if (nL=si)or(scan_bit(sw_abbreviate,Bond)): draw zA Cp(col); ef nL=dl: draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col); ef nL=dr: draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col); ef nL=dm: draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col); ef nL=db: nA:=iif(((ang-angX[nS]) mod 360)<=180,ap,am); draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,nA) Cp(col); ef nL=tm: draw zA Cp(col);draw sfrt(zA,bondgap,ap) Cp(col); draw sfrt(zA,bondgap,am) Cp(col); ef nL=wf: fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col); ef nL=wb: fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col); ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap Cp(col); ef nL=bz: bz_put(sfrt(Ls,ww,ap),sfrt(Le,ww,ap),sfrt(Ls,ww,am),sfrt(Le,ww,am)); ef nL=zf: wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am)); ef nL=zb: wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap)); ef nL=dt: for i=0 step .75hash_gap/len until 1: drawdot i[Ls,Le] Cp(col); endfor ef nL=wv: nA:=3bond_pen_wd; nB:=len/nA; draw Le for i=1 upto nB: ..controls(((i-.5)/nB)[sfrt(Le,nA,iif(odd(i),ap,am)),sfrt(Ls,nA,iif(odd(i),ap,am))]) ..(i/nB)[Le,Ls] endfor ..Ls Cp(col); ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww Cp(col); ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww Cp(col); ef nL=bd_r: draw zA wpcs .65bondgap Cp(col); ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col); ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col); ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA Cp(col); ef nL=dl_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap; draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col); ef nL=dr_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap; draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col); ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap; draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col); ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap; erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap; fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col); ef nL=wb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap; erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap; fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col); ef nL=zf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap; erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap; erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap; wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am)); ef nL=zb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap; erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap; erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap; wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap)); ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap; draw zA withpen penrazor rotated ap scaled bondgap Cp(col); ef nL=nb: %-- bond type for glycan ---------------------------------------------------------------------- ef nL=arc_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0) Cp(col); ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le Cp(col); ef nL=arc_lbr: draw posA[nS]+(0,iif(numS[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw) ..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw) --posA[nE]+(0,iif(numS[nE]=0,0,-.6aw)) Cp(col); ef nL=arc_ltr: draw posA[nS]+(0,iif(numS[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw) ..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw) --posA[nE]+(0,iif(numS[nE]=0,0,.6aw)) Cp(col); %---------------------------------------------------------------------------------------------- fi endgroup enddef; %------------------------------------------------------------------------------------------------ def wz_put(expr PA,PB,PD)= for i=0 upto len/hash_gap: nA:=hash_gap*i/len; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/len; if nD>((len-hash_gap)/len): nD:=1; fi fill nA[PB,PA]--nA[PD,PA]--nD[PD,PA]--nD[PB,PA]--cycle Cp(col); endfor enddef; %------------------------------------------------------------------------------------------------ def bz_put(expr PA,PB,PC,PD)= for i=0 upto len/hash_gap: nA:=hash_gap*i/len; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/len; fill nA[PB,PA]--nA[PD,PC]--nD[PD,PC]--nD[PB,PA]--cycle Cp(col); endfor enddef; %------------------------------------------------------------------------------------------------ vardef frame_str(expr NUM)= nA:=1.12atom_wd; nB:=wdA[NUM]+.12atom_wd; ((0,0)--(nB,0)--(nB,nA)--(0,nA)--cycle) shifted (posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA)) enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def char_size_set(expr WD)(expr HT)(expr STR)= for j=1 upto length(STR): nA:=ASCII(subc(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT; endfor enddef; %------------------------------------------------------------------------------------------------- char_size_set( 1)( 1)("CGHMNOQW"); char_size_set( .9)( 1)("ABDFIJKPRSTUVXY/><#\%@"); char_size_set( .8)( 1)("ELZ&"); char_size_set( .7)( 1)(" ()[]{}0123456789nh=tfg?~^"); char_size_set( .7)( .9)("$"); char_size_set( .7)( .7)("-+*_"); char_size_set(.45)(.95)("l"); char_size_set(.75)( .8)("opq"); char_size_set( .8)( .8)("e"); char_size_set( .9)( .8)("wm"); char_size_set( .7)( .8)("abdcksuvrxyz"); char_size_set(.35)( .9)("i"); char_size_set( .5)( .9)("j"); char_size_set(.35)( 1)("!|"); char_size_set( .4)( 1)(".,:;'`"); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_char(expr CHR,POS,WD,PEN,NUM)= begingroup save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,zO,zOh,pos,dw,dwh,dwv,cdw,sC; path zO,zOh,zOa; string sC; pair Z[],pos; %------------------------------------------------------------------------------------------------- def dw expr p = draw (p) shifted pos Cp(colorA[NUM]) enddef; def dwv expr p = draw (p) withpen penrazor scaled fP shifted pos Cp(colorA[NUM]) enddef; def dwvs (expr n)expr p= draw (p) withpen penrazor scaled fP scaled n shifted pos Cp(colorA[NUM]) enddef; def dwh expr p=draw (p) withpen penrazor rotated 90 scaled fP shifted pos Cp(colorA[NUM]) enddef; def cdw expr p=cutdraw (p) shifted pos Cp(colorA[NUM]) enddef; %------------------------------------------------------------------------------------------------- sC:=CHR; fP:=PEN; hP:=0.5fP; aW:=WD*tbl_char_wd[ASCII(sC)]*(1-2ratio_atomgap_atom); aH:=WD*tbl_char_ht[ASCII(sC)]*(1-2ratio_atomgap_atom); pos:=POS+(WD*ratio_atomgap_atom,WD*ratio_atomgap_atom); %------------------------------------------------------------------------------------------------- fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH; Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z06:=(hW,aH); Z07:=(hW, 0); Z08:=( 0,hH); Z09:=(hP,hH); Z10:=(fW,hH); Z11:=(hW,aW); Z12:=( 0,fH); Z13:=(hP,fH); Z14:=(hW,fH); Z15:=(fW,aH); Z16:=(aW,fH); Z17:=(aW,hH); Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z21:=(fW,hP); Z22:=(fW,fH); Z23:=(hW,fW); %------------------------------------------------------------------------------------------------- zO:=Z10..(.8aW,fH-.5hP)..tension 1.5..(.2aW,fH-.5hP)..Z09.. (.2aW,1.5hP)..tension 1.5..(.8aW,1.5hP)..cycle; zOh:=(hP,.25aH)..Z19..(fW,.25aH)..Z20..cycle; zOa:=(hP,.35aH)..(hW,hP)..(fW,.35aH)..(hW,.7aH)..cycle; %------------------------------------------------------------------------------------------------- ppcs fP; if sC="A": dwvs(1.14) Z02--Z06--Z05; dw .33[Z02,Z06]--.33[Z05,Z06]; ef sC="B": dw Z13--Z14{right}..(.9fH,.75aH)..{left}Z20--Z09--Z20{right}..(.9fH,.25aH).. {left}Z19--Z03; dwv Z02--Z18; ef sC="C": cdw sbp(.05,.95)zO; ef sC="D": dw Z13--Z14..Z10..Z19--Z03; dwv Z02--Z18; ef sC="E": pickup pensquare scaled fP; dw Z21--Z03--Z13--Z22; dw Z09--Z10; ef sC="F": dwh Z12--Z16; dwh (0,.45aH)--(fW,.45aH); dw Z02--Z13; ef sC="G": cdw sbp(.06,.97)zO; dwh bot Z20-- bot Z17; ef sC="H": dwv Z02--Z18; dw Z09--Z10; dwv Z05--Z15; ef sC="I": dwv Z19--Z14; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH); ef sC="J": cdw Z09..(hP,.4aH){down}..{right}Z19{right}..{up}(fW,.4aH)..Z15; ef sC="K": cdw Z02--Z18; cdw .35[.45[Z02,Z18],Z16]--Z05; cdw .35[Z02,Z18]--Z16; ef sC="L": dwh Z04--Z01; dwv Z02--Z18; ef sC="M": dwv Z02--Z18; dwvs(1.14) Z18--Z19--Z15; dwv Z15--Z05; ef sC="N": dwv Z02--Z18; dwv Z05--Z15; dwvs(1.4) (1.4hP,aH)--(aW-1.4hP,0); ef sC="O": dw zO; ef sC="P": dwv Z02--Z18; dw Z13--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); ef sC="Q": dw zO; dw (.6aW,.4aH)--Z05; ef sC="R": dwv Z02--Z18; dw Z13--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); cdw Z05{up}..{left}(hW,.44aH); ef sC="S": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH); ef sC="T": dwh Z12--Z16; dwv .5[Z12,Z16]--Z07; ef sC="U": cdw Z18..Z09{down}..{right}Z19{right}..{up}Z10..Z15; ef sC="U": cdw Z18..(hP,.4fH){down}..{right}Z19{right}..{up}(fW,.4fH)..Z15; ef sC="V": dwvs(1.2) Z18--Z07--Z15; ef sC="W": dwvs(1.08) Z18--(.25aW,0)--Z06--(.75aW,0)--Z15; ef sC="X": dwvs(1.4) Z18..Z05; dwvs(1.4) Z02..Z15; ef sC="Y": dwvs(1.2) Z18--Z20--Z15; dwv Z20--Z07; ef sC="Z": dwh Z12--Z16; dwvs(1.4) (1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z01--Z04; ef sC="a": dw Z19..Z10..Z14..Z09..cycle; dwv Z05--Z15; ef sC="b": dw Z19..Z10..Z11..Z09..cycle; dwv Z02--(hP,1.3aH) ef sC="c": cdw sbp(.06,.94)Z10..Z14..Z09..Z19..cycle; ef sC="d": dw Z19..Z10..Z11..Z09..cycle; dwv Z05--(fW,1.3aH); ef sC="e": cdw sbp(0,.92)Z10..Z14..Z09..Z19..cycle; dw Z10--Z09; ef sC="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z08--Z17; ef sC="g": dw zOa; dw sbp(0,.5)zOh shifted (0,-.5fH); cdw (aW-hP,.7aH)--(aW-hP,-.25aH); ef sC="h": cdw Z02..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z05; dwv (hP,.3aH)--Z18; ef sC="i": dwv Z07--(hW,.7aH); ppcs 1.4fP; dw Z14; ef sC="j": cdw (fW,.7aH)--Z21..(.25aW,-.66fP)..Z03; ppcs 1.4fP; dw Z22; ef sC="k": dwv Z02--(hP,1.3fH); cdw .5[Z02,Z18]--Z05; cdw .5[Z02,Z18]--Z16; ef sC="l": dwv Z07--Z06; dwh Z14--Z13; dwh Z19--Z21; ef sC="m": cdw Z02..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z07; cdw (hW,.6aH){up}..(.7aW,aH-hP)..{down}(fW,.6aH)..Z05; dwv (hP,.3aH)--(hP,aH); ef sC="n": cdw Z02{up}..(hW,.8fH)..{down}(fW,.5aH)..Z05; dwv (hP,0)--(hP,.8aH); ef sC="o": dw Z19..Z10..Z14..Z09..cycle; ef sC="p": dw Z19..Z10..Z14..Z09..cycle; dwv (hP,aH)--(hP,-.3aH); ef sC="q": dw Z19..Z10..Z14..Z09..cycle; dwv (fW,aH)--(fW,-.3aH); ef sC="r": cdw (sbp(.33,.72)Z19..Z10..Z14..Z09..cycle) shifted(0,-hP); dwv Z02--Z18; ef sC="s": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH); ef sC="t": dwv Z07--Z06; dwh (0,.66aH)--(aW,.66aH); ef sC="u": cdw Z18..(hP,.55aH){down}..Z19..(fW,.55aH){up}..Z15; dwv Z15--Z05; ef sC="v": dwv Z18--Z07--Z15; ef sC="w": dwv Z18--(.25aW,0)--Z06--(.75aW,0)--Z15; ef sC="x": dwvs(1.4) Z18--Z05; dwvs(1.4) Z15--Z02; ef sC="y": dwvs(1.4) (Z18--Z20) shifted (0,-.3aH); dwvs(1.4) (Z15--Z02) shifted (0,-.3aH); ef sC="z": dwh Z12--Z16; dwvs(1.4) (1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z01--Z04; ef sC="0": dw Z09...Z14...Z10...Z19...cycle; ef sC="1": dwv Z07--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP); ef sC="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z14..(hP,.65aH); dwh Z04--Z01; ef sC="3": cdw sbp(0,.75)zOh; cdw sbp(.25,.98)zOh shifted (0,hH-hP); dwh (.3aW,hH)--Z20; ef sC="4": dwh (0,.25aH)--(aW,.25aH); dwv (.75aW,0)--(.75aW,aH)--(1.2hP,.25aH+hP); dwv (.75aW+.5hP,aH)--(1.7hP,.25aH+hP); ef sC="5": dwh Z12--Z16; dwv Z13--(hP,.55fH); cdw (.5hP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH); ef sC="6": dw Z19..(fW,.5fW)..Z23..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z06; ef sC="7": dwh (0,.fH)--Z16; dwvs(1.2) (aW-1.2hP,aH-fP)--(.4aW,0); ef sC="8": dw zOh; dw (hP,.75aH)...Z14...(fW,.75aH)...Z20...cycle; ef sC="9": dw (Z19..(fW,.5fW)..Z23..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z07; ef sC=" ": ef sC=".": ppcs 1.4fP; dw Z19; ef sC=",": dw (hW+.5fP,hP)..(hW+.3fP,-fP)..(hW-.5fP,hP-2fP); ppcs 1.4fP; dw Z19; ef sC="'": dw (hW+.5fP,fH)..(hW+.3fP,fH-fP)..(hW-.5fP,fH-2fP); ppcs 1.4fP; dw Z14; ef sC="`": dw (hW-.5fP,fH-2fP)..(hW-.3fP,fH-fP)..(hW+.5fP,fH); ppcs 1.4fP; dw (hW,fH-2fP); ef sC=":": ppcs 1.4fP; dw (hW,.2aH); dw (hW,.8aH); ef sC=";": dw (hW+hP,.2aH)..(hW-hP,.2aH-2fP); ppcs 1.4fP; dw (hW,.2aH); dw (hW,.8aH); ef sC="(": dw Z19...Z09...Z14; ef sC=")": dw Z19...Z10...Z14; ef sC="[": dwv Z07--Z06; dwh Z14--Z22; dwh Z19--Z21; ef sC="]": dwv Z07--Z06; dwh Z14--Z13; dwh Z03--Z19; ef sC="{": dw Z19..(.3aW,.2aH)..(.3aW,.45aH)..(.2aW,.5aH)..(.3aW,.55aH)..(.3aW,.8aH)..Z14; ef sC="}": dw Z19..(.7aW,.2aH)..(.7aW,.45aH)..(.8aW,.5aH)..(.7aW,.55aH)..(.7aW,.8aH)..Z14; ef sC="<": cdw Z16--Z08--Z04; ef sC=">": cdw Z01--Z17--Z12; ef sC="-": dwh Z09--Z10; ef sC="=": dwh (hP,.3aH)--(fW,.3aH); dwh (hP,.6aH)--(fW,.6aH); ef sC="/": dw Z22..Z01; ef sC="+": dwv Z19--Z14; dwh Z09--Z10; ef sC="*": dw Z19--Z14; dw Z09--Z10; dw (.2aW,.2aH)--(.8aW,.8aH); dw (.2aW,.8aH)--(.8aW,.2aH); ef sC="$": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH); dwv (hW,-fP)--(hW,fH+1.5fP); ef sC="#": dwv (.3aW,0)--(.3aW,aH); dwv (.7aW,0)--(.7aW,aH); dwh (0,.3aH)--(aW,.3aH); dwh (0,.7aH)--(aW,.7aH); ef sC="!": dwv Z06--(hW,.25aH); ppcs 1.4fP; dw Z07; ef sC="?": cdw (hP,.75fH)..(hW,aH)..(fW,.75fH)..(hW,.4fH)--(hW,.2fH); ppcs 1.4fP; dw Z07; ef sC="|": dwv Z07--Z06; ef sC="\": dw Z13--Z21; ef sC="%": dw Z22..Z01; dw fullcircle scaled 2.7fP shifted (.2fH,.9fH); dw fullcircle scaled 2.7fP shifted (.73fH,.20fH); ef sC="~": dw (hP,.8aH)..(.3aW,.9aH)..(.6aW,.7aH)..(fW,.8aH); ef sC="&": cdw Z21..(hW,.35aH)..(.25aW,.75aH)..(hW,.fH)..(.75aW,.75fH)..(hP,.3aH)..(hW,.hP)..Z10; ef sC="@": cdw sbp(0,.7)zO; dwv (fW,hH)--(fW,0); dw (fW,.45aH)..(.7aW,.75aH)..(.3aW,.45aH)..(.7aW,.15aH)..cycle; ef sC="_": dwh Z01--Z04; ef sC="^": dw (hP,.6aH)--(.5aW,fH)--(fW,.6aH); else: fi endgroup enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def warning_bond(expr a)= if addA[a]=0: warning("A"&decimal(a)&" ( "&fsl(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds"); fi enddef; %------------------------------------------------------------------------------------------------- vardef erase_brace(expr ATOM)= save temp_c,temp_s; string temp_c,temp_s; temp_s:=""; if (length(ATOM)>=4)and(ATOM<>"COOH"): for i=1 upto length(ATOM): temp_c:=subc(i,ATOM); if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^") and(temp_c<>"+")and(temp_c<>"-"): temp_s:=temp_s&temp_c; fi endfor temp_s else: ATOM fi enddef; %------------------------------------------------------------------------------------------------- vardef erase_space(expr TXT)= save temp_c,temp_s; string temp_c,temp_s; temp_s:=""; for i=1 upto length(TXT): temp_c:=subc(i,TXT); if temp_c=" ": temp_s:=temp_s&"_"; else: temp_s:=temp_s&temp_c; fi endfor temp_s enddef; %================================================================================================= def proc_check_structure(expr n)= begingroup save knownA,tmp_wtp; num_MW:=num_MI:=cen_MW:=cen_MI:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=parts_emb_start; for i=1 upto tbl_atom_end: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=bond_cnt:=0; nS:=numS[i]; 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; ef lineB[j]=0: bondC[j]:=0; else: bondC[j]:=1; fi if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor Bcnt[i]:=bond_cnt; if ((nS=0)or(nS=(C-nE)))and(bond_cnt<4): hideH[i]:=4-bond_cnt; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0; fi if nS=0: if bond_cnt>4: warning_bond(i) fi ef nS=(O-nE): if bond_cnt<>2: warning_bond(i) fi ef nS=(N-nE): if (bond_cnt<>3)and(bond_cnt<>5): warning_bond(i) fi ef nS=(S-nE): if (bond_cnt<>2)and(bond_cnt<>4)and(bond_cnt<>6): warning_bond(i) fi ef nS=(H-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(OH-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(COOH-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(NH2-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(CN-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(P-nE): if bond_cnt<>5: warning_bond(i) fi ef nS=(C-nE): if bond_cnt>4: warning_bond(i) fi ef nS=(F-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(Cl-nE): if bond_cnt<>1: warning_bond(i) fi ef nS=(Br-nE): if bond_cnt<>1: warning_bond(i) fi fi for j=1 upto tbl_group_end: if strD[nS]=tbl_atom_str[j]: if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi else: for k=1 upto tbl_atom[j]: sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1; if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi endfor fi knownA:=1; fi exitif knownA=1; endfor if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi endfor %------------------------------------------------------------------------------------- sumA[2]:=sumA[2]+hideH_cnt; if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi for i=1 upto tbl_atom_max: if sumA[i]>=1: nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i]; cen_MW:=cen_MW+nA; cen_MI:=cen_MI+nB; if (cen_MW<40)and(cen_MI<40): num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i]; fi cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi endfor %------------------------------------------------------------------------------------- if cen_MW<40: cal_MW:=substring (0,8) of decimal(num_MW); else: num_MW:=cen_MW; cal_MW:=fdr(6)(cen_MW)&"*100"; fi if cen_MI<40: cal_MI:=substring (0,10) of decimal(num_MI); else: num_MI:=cen_MI; cal_MI:=fdr(8)(cen_MI)&"*100"; fi %------------------------------------------------------------------------------------- endgroup enddef; %================================================================================================= def proc_info_out(expr n,f)= message "["&decimal(char_num)&"]:"&inf_EN; if f=1: file_name_output:="temp-info.aux"; ef f=2: file_name_output:=jobname&"-data.aux"; else: file_name_output:=jobname&"-info.aux"; fi %-------------------------------------------------------------------------------------- if (char_num=1)and(n=2): printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; fi %-------------------------------------------------------------------------------------- for i=1 upto aux_max: exitif tag[i]=""; if i=1: printf "" else: &aux_delimiter fi if n=1: &tag[i]&":" fi %------------------------------------------- if tag[i]="J": & jobname ef tag[i]="C": & decimal(char_num) ef tag[i]="mw": & cal_MW ef tag[i]="fm": & cal_FM ef tag[i]="mi": & cal_MI ef tag[i]="w": & decimal(xpart(fsize)) ef tag[i]="h": & decimal(ypart(fsize)) ef tag[i]="w1": & decimal(mol_wd) ef tag[i]="h1": & decimal(mol_ht) ef tag[i]="An": & decimal(cntA) ef tag[i]="Bn": & decimal(cntB) %------------------------------------------- ef tag[i]="NO": & inf_NO ef tag[i]="EN": & inf_EN ef tag[i]="JN": & inf_JN ef tag[i]="MW": & inf_MW ef tag[i]="MI": & inf_MI ef tag[i]="FM": & inf_FM ef tag[i]="CAS": & inf_CAS ef tag[i]="USE": & inf_USE ef tag[i]="EXA": & inf_EXA ef tag[i]="EXB": & inf_EXB ef tag[i]="MC": & inf_MC fi endfor ; if f=1: printf EOF; ef f=2: printf "+"; for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor printf "+-----------------------------------------------------------------------------"; fi enddef; %================================================================================================= def proc_report_out(expr f)= message "["&decimal(char_num)&"]:"&inf_EN; if f=1: file_name_output:="temp-report.aux"; else: file_name_output:=jobname&"-report.txt"; fi printf "==========================================================================="; printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN&" / file = "& file_name_input; if mc_row>=1: printf "---------------------------------------------------------------------------"; for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor printf "---------------------------------------------------------------------------"; printf " row="&fdr(3)(mc_row)&" / length="&fdr(4)(length(mc))& " / commands="&fdr(3)(cnt_cmm); printf " {}=X ="&fdr(3)(cnt_chg_bonds)&" / {}:X ="&fdr(3)(cnt_chg_atoms)& " / '() ="&fdr(3)(cnt_inline_def)&" / @ ="&fdr(3)(cnt_at)& " / & ="&fdr(3)(cnt_and)&" / < ="&fdr(3)(cnt_gtn); fi printf "---------------------------------------------------------------------------"; printf " Warnings = "&fdr(3)(warning_cnt)&" / Code= "&decimal(cntD[0]); printf " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht); printf " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY); printf " Bond length = "&fdr(3)(blen)&" Atom size = "&fdr(3)(atom_wd); printf " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)& " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(hideH_cnt); printf "---------------------------------------------------------------------------"; printf "< NO. >( x axis , y axis )"; for i=1 upto cntA: printf " A"&fdl(6)(i)&fsl(8)(erase_brace(strD[numS[i]]))& " ("&fdr(10)(round_auto(xpart(posA[i])/blen))&" , "& fdr(10)(round_auto(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])& iif(hideH[i]>0,fdr(6)(hideH[i])," ") if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi; endfor printf "---------------------------------------------------------------------------"; printf "< NO. >< bond (sdt)>"; for i=1 upto cntB: nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi nB:=angB[i]; if nB>180: nB:=nB-360; fi printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])& " ("&fdr(3)(bondC[i])&")"&fdr(8)(round_auto(angB[i]))& " ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*blen))&")"; endfor printf "---------------------------------------------------------------------------"; printf "( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; for i=1 upto tbl_atom_max: if sumA[i]>=1: nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i]; printf " "& fsl(5)(erase_brace(tbl_atom_str[i]))& "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i]) if nA<40: &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; else: &fdr(11)(nA)&"*100"&"["&fdr(9)(nB)&"*100"&"]"; fi fi endfor printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(cal_MW)&"["&fsr(12)(cal_MI)&"]"; printf "---------------------------------------------------------------------------"; printf " Weight Calc: " &cal_MW &" / Input: " if inf_MW<>"-": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi; printf " Fomula Calc: "&cal_FM&" / Input: " if inf_FM<>"-": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi; printf "==========================================================================="; if f=1: printf EOF; 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_mol_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&erase_space(inf_EN)&".mol"; %-V2000--------------------------------------------------------------------------------------- if n=1: printf ""; printf " -MCFtoMOL- "&fsl(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])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "& fsl(2)(erase_brace(strD[numS[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0"; endfor for i=1 upto cntB: if lineB[i]<>0: printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))& fdr(3)(bond_stereo(lineB[i]))&" 0 0"; fi endfor printf "M END"; %-V3000--------------------------------------------------------------------------------------- elseif n=2: printf ""; printf " -MCFtoMOL- "&fsl(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)&" "&erase_brace(strD[numS[i]])&" "& decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 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: printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))& " "&decimal(sB[i])&" "&decimal(eB[i]) if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi; fi endfor printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi enddef; %================================================================================================= def proc_mf_out(expr f)= message "["&decimal(char_num)&"]:"&inf_EN; file_name_output:=jobname&"-mf.aux"; printf "beginfont("&ditto&"NO:"&decimal(char_num)&ditto&","&ditto&"EN:"&inf_EN&ditto&")"; printf "MC("; for i=1 upto mc_row: printf mc[i]; endfor printf ")"; printf "endfont"; if f=1: printf "%-------------------------------------------------------------------------"; fi enddef; %================================================================================================= def proc_mc_out(expr f)= message "["&decimal(char_num)&"]:"&inf_EN; if f=1: file_name_output:="temp-mc.aux"; else: file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&erase_space(inf_EN)&"-mc.aux"; fi for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor printf EOF; enddef; %================================================================================================= vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" else: "" fi &decimal(n) enddef; %------------------------------------------------------------------------------------------------- vardef bond_type(expr n)= if (n=dl)or(n=dr)or(n=dm)or(n=db)or(n=dl_)or(n=dr_)or(n=dm_): 2 ef n=tm: 3 else: 1 fi enddef; %------------------------------------------------------------------------------------------------- vardef bond_charge(expr n)= if n=2: 1 ef n=1: 3 ef n=-1: 5 ef n=-2: 6 else: 0 fi enddef; %------------------------------------------------------------------------------------------------- vardef bond_stereo(expr n)= if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 6 ef n=wv: 4 else: 0 fi enddef; %------------------------------------------------------------------------------------------------- vardef bond_config(expr n)= if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% vardef STa(expr ATOM,WT,MI)= str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1; comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1; strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM; tbl_atom[tbl_cnt]:=0; tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; parts_cnt enddef; %------------------------------------------------------------------------------------------------- vardef STb(expr ATOM)(text TXT)= str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1; comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1; strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM; tbl_atom[tbl_cnt]:=0; for list=TXT: tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1; tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start; endfor parts_cnt enddef; %================================================================================================= parts_int:=parts_emi_start; parts_cnt:=parts_emb_start; %------------------------------------------------------------------------------------------------- C:= STa("C" ,12.0107, 12.0000000); H:= STa("H" , 1.00794, 1.00782503223); D:= STa("D" ,2.012, 2.01410177812); Ag:=STa("{Ag}",107.868, 106.905095); Al:=STa("{Al}",26.9815, 26.98153853); As:=STa("{As}",74.9216, 74.92159457); B:= STa("B" ,10.811, 11.00930536); Ba:=STa("{Ba}",137.33, 136.905816); Bi:=STa("{Bi}",208.9804, 208.980338); Br:=STa("{Br}",79.904, 78.9183376); Ca:=STa("{Ca}",40.078, 39.962590863); Cd:=STa("{Cd}",112.41, 110.904182); Cl:=STa("{Cl}",35.453, 34.968852); Co:=STa("{Co}",58.933194, 58.93319429); Cr:=STa("{Cr}",51.9961, 51.94050623); Cu:=STa("{Cu}",63.546, 62.92959772); F:= STa("F" ,18.9984, 18.99840316273); Fe:=STa("{Fe}",55.845, 55.93493633); Hg:=STa("{Hg}",200.59, 201.97064340); I:= STa("I" ,126.90447,126.9044719); K:= STa("K" ,39.0983, 38.9637064864); Li:=STa("{Li}",6.941, 7.0160034366); Mg:=STa("{Mg}",24.305, 23.985041697); Mn:=STa("{Mn}",54.938044, 54.93804391); N:= STa("N" ,14.0067, 14.00307400443); Na:=STa("{Na}",22.98977, 22.9897692820); Ni:=STa("{Ni}",58.693, 57.93534241); O:= STa("O" ,15.9994, 15.99491461957); P:= STa("P" ,30.973762, 30.97376199842); Pb:= STa("Pb" ,207.2, 205.974455); Pd:=STa("Pd" ,106.4, 107.905075); S:= STa("S" ,32.065, 31.9720711744); Sb:= STa("Sb" ,121.75, 120.90381); Se:=STa("{Se}",78.971, 79.9165218); Si:=STa("{Si}",28.0855, 27.97692653465); Sn:=STa("{Sn}",118.71, 119.90220163); Ti:=STa("{Ti}",47.867, 47.94794198); U:= STa("U", 238.0289, 238.05079); V:= STa("V", 50.9415, 50.943957); W:= STa("W", 183.85, 181.948225); Zn:=STa("{Zn}",65.409, 63.92914201); tbl_atom_end:=tbl_cnt; %------------------------------------------------------------------------------------------------- CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H); COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H); CHO:=STb("CHO")(C,H,O); NO:=STb("NO")(N,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H); SO2H:=STb("S{O_2_}H")(S,O,O,H); SO3H:=STb("S{O_3_}H")(S,O,O,O,H); ONa:=STb("O{Na}")(O,Na); SO3Na:=STb("S{O_3_}{Na}")(S,O,O,O,Na); %------------------------------------------------------------------------------------------------- tbl_group_end:=tbl_cnt; parts_atom_end:=parts_cnt; %================================================================================================= for i==3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90) for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl); !:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm); for i==2 upto 20: ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee)); endfor Me:='(); Et:='(!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60); !?!:='(!,?!); !??!:='(!,??!); n_:='((_set_add,a_minus)); p_:='((_set_add,a_plus)); zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv); %------------------------------------------------------------------------------------------------- NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35); O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!); S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!); %------------------------------------------------------------------------------------------------- COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!); CO!:='(//O,!); CO!2:='(//O,!,!); CO!3:='(//O,!,!,!); OCO!:='(O,!,//O,!); N?!:='(N,!,@-2,0); N?!2:='(N!,!,!); NH!:='(NH,!); NH!2:='(NH,!,!); NH!3:='(NH,!,!,!); NH!?!:='(NH,!,?!); NHCO!:='(NH,!,//O,!); CONH2:='(//O,!,NH2); ??:='(/_^35,/_^-35); %------------------------------------------------------------------------------------------------- !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !CO!:='(!,//O,!); !CO!2:='(!,CO!2); !CO!3:='(!,CO!3); !O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3); !S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3); !NH!:='(!,NH!); !NH!2:='(!,NH!2); !NH!3:='(!,NH!3); !COOH:='(!,COOH); !COO!:='(!,COO!); !COO!2:='(!,COO!2); !CH3:='(!,CH3); !CN:='(!,CN); !CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph); %------------------------------------------------------------------------------------------------- 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); %------------------------------------------------------------------------------------------------- lr:='(0,0,0,60 for i==1 upto 10:: ,-60,60 endfor); rl:='(0,0,0,-60 for i==1 upto 10:: ,60,-60 endfor); 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 %------------------------------------------------------------------------------------------------- R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}"); R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}"); %------------------------------------------------------------------------------------------------- hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##); Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##); %------------------------------------------------------------------------------------------------- xCH3:='(/H,/H^60,/H^-60); xNH:='(N,/H); xNH2:='(N,/H^60,/H^-60); xNO2:='(N,//O^60,//O^-60); xOH:='(O,/H); xNO:='(N,//O); xSO2H:='(S,//O^60,/OH^-60); xSO3H:='(S,/OH,//O^60,//O^-60); xCHO:='(//O^-60,/H^60); xCOOH:='(//O^-60,/xOH^60); xCN:='(/N~tm); xSH:='(S,/H); !xOH:='(!,xOH); !xCHO:='(!,xCHO); !xCOOH:='(!,xCOOH); !xCH3:='(!,xCH3); !xCN:='(!,xCN); !xNH2:='(!,xNH2); !xNO2:='(!,xNO2); !xSH:='(!,xSH); %================================================================================================= init_par(parameter_list); %------------------------------------------------------------------------------------------------- %%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt); %%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int); %------------------------------------------------------------------------------------------------- def expand_set= CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO:=xNO; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN; SH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; !SH:=!xSH; !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% vardef check(expr s)= save mc_char,mc_char,temp_c,err_cnt,char_cnt,f_depth, cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s,cnt_brk_e; string temp_c,err_str[],err_type[]; numeric mc_char[],err_adr[],err_code[]; err_cnt:=char_cnt:=code_cnt:=f_depth:=cnt_cmm:=cnt_chg_atoms:=cnt_chg_bonds:=0; err_type[0]:="no mc-row "; err_type[1]:=" '(' > ')' "; err_type[2]:=" '(' < ')' "; err_type[3]:=" '{' > '}' "; err_type[4]:=" '{' < '}' "; err_type[5]:=" '[' > ']' "; err_type[6]:=" '[' < ']' "; err_type[7]:="missing arg"; err_type[8]:="extra arg "; %--------------------------------------------------------------------------------------------- if mc_row>=1: %--------------------------------------------------------------------------------------------- for i=1 upto length(s): temp_c:=subc(i,s); if temp_c<>" ": char_cnt:=char_cnt+1; mc_char[char_cnt]:=ASCII(temp_c); fi endfor mc_char[0]:=mc_char[char_cnt+1]:=mc_char[char_cnt+2]:=a_cmm; %-- argument missing chkeck ---------------------------------------------------------------- cnt_prn_s:=cnt_prn_e:=cnt_brc_s:=cnt_brc_e:=cnt_brk_s:=cnt_brk_e:=cnt_inline_def:=cnt_at:=0; cnt_cmm:=cnt_and:=cnt_gtn:=cnt_gtn:=nA:=f_depth:=0; forever: nA:=nA+1; nB:=mc_char[nA-1]; nC:=mc_char[nA]; nD:=mc_char[nA+1]; %----------------------------------------------------------------------------------------- if nC=a_cmm: if f_depth=0: cnt_cmm:=cnt_cmm+1; cmm_adr[cnt_cmm]:=nA; fi ef nC=a_ast: if nD=a_sls: if mc_char[nA+2]=a_ast: if mc_char[nA+3]=a_cmm: proc_err(7,nA) nA:=nA+2; fi % */* x ef mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % */ x ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi fi % ** x ef nC=a_sls: if nD=a_sls: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % // x ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi % /* x ef nD=a_cmm: proc_err(7,nA) fi % / x ef nC=a_hsh: if nD=a_hsh: nA:=nA+1; % ## ef nD=a_cmm: proc_err(7,nA) fi % # x if nB<>a_cmm: proc_err(8,nA) fi % a # ef nC=a_dol: if nD=a_cmm: proc_err(7,nA) fi % $ x ef nC=a_equ: if nD= a_cmm: proc_err(7,nA) fi % = x if nB= a_cmm: proc_err(7,nA) fi % x = ef nC=a_cln: if nD= a_cmm: proc_err(7,nA) fi % : x if nB= a_cmm: proc_err(7,nA) fi % x : ef nC=a_amk: cnt_at:=cnt_at+1; if nD= a_cmm: proc_err(7,nA) fi % @ x if nB<>a_cmm: proc_err(8,nA) fi % a @ ef nC=a_and: cnt_and:=cnt_and+1; if nD= a_cmm: proc_err(7,nA) fi % & x if nB<>a_cmm: proc_err(8,nA) fi % a & ef nC=a_gtn: cnt_gtn:=cnt_gtn+1; if nD= a_cmm: proc_err(7,nA) fi % < x if nB<>a_cmm: proc_err(8,nA) fi % a < ef nC=a_ltn: if nD= a_cmm: proc_err(7,nA) fi % > x if nB= a_cmm: proc_err(7,nA) fi % x > ef nC=a_tld: if nD= a_cmm: proc_err(7,nA) fi % ~ x if nB= a_cmm: proc_err(7,nA) fi % x ~ ef nC=a_hat: if nD= a_cmm: proc_err(7,nA) fi % ^ x if nB= a_cmm: proc_err(7,nA) fi % x ^ ef nC=a_bqt: if nD= a_cmm: proc_err(7,nA) fi % ` x if nB= a_cmm: proc_err(7,nA) fi % x ` ef nC=a_bar: if nD= a_bar: if mc_char[nA+2]=a_bar: nA:=nA+1; % || ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) % | a fi if nB<>a_cmm: proc_err(8,nA) fi % a | fi %------------------------------------------------------------------------------------------ ef nC=a_prn_s: if nD= a_cmm: proc_err(7,nA) fi % ( x cnt_prn_s:=cnt_prn_s+1; f_depth:=1; if nB=a_qut: cnt_inline_def:=cnt_inline_def+1; fi ef nC=a_prn_e: cnt_prn_e:=cnt_prn_e+1; f_depth:=0; ef nC=a_brc_s: if nD= a_cmm: proc_err(7,nA) fi % { x cnt_brc_s:=cnt_brc_s+1; f_depth:=1; ef nC=a_brc_e: if nD= a_cmm: proc_err(7,nA) fi % } x cnt_brc_e:=cnt_brc_e+1; f_depth:=0; if nD=a_cln: cnt_chg_atoms:=cnt_chg_atoms+1; ef nD=a_equ: cnt_chg_bonds:=cnt_chg_bonds+1; fi ef nC=a_brk_s: if nD= a_cmm: proc_err(7,nA) fi % [ x cnt_brk_s:=cnt_brk_s+1; f_depth:=1; ef nC=a_brk_e: if nB= a_cmm: proc_err(7,nA) fi % x ] cnt_brk_e:=cnt_brk_e+1; f_depth:=0; %------------------------------------------------------------------------------------------- fi exitif nA>=char_cnt+1; endfor %-- brackets balance check ------------------------------------------------------------------- if cnt_prn_s>cnt_prn_e: proc_err(1,0) ef cnt_prn_scnt_brc_e: proc_err(3,0) ef cnt_brc_scnt_brk_e: proc_err(5,0) ef cnt_brk_s0): readstring; fi %--------------------------------------------------------------------------------------------- err_cnt enddef; %------------------------------------------------------------------------------------------------- def proc_err(expr ERR_CODE,ADR)= err_cnt:=err_cnt+1; err_adr[err_cnt]:=ADR; err_code[err_cnt]:=ERR_CODE; if ERR_CODE<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring (ADR-3,ADR+2) of mc; fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def query(text s)= begingroup save file_name,f_mcf,f_line,unit_row,unit_cnt,line_s,unit_row_cnt,mc_row,line_cnt, semicol_cnt,info_cnt,info_s,filter_n,order,min_s,min_n,par_cnt,key_cnt,var_n,info_s, sign_at,sign_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,temp_s,par_s, at_colon,at_equal,at_less,at_greater,at_n,info_cnt; string line_s[][],sort_s[],par_s[],sort_all[],key_s[],filter_s[],filter_tag[],filter_var[], info_s[],file_name_input,temp_s,min_s; numeric unit_row_cnt[],order[],order_tbl[],filter_sign[],filter_p[]; unit_row:=f_mcf:=mc_row:=line_cnt:=info_cnt:=par_cnt:=key_cnt:=filter_cnt:=0; unit_cnt:=1; %----------------------------------------------------------------------------------------------- file_name_input:=default_data_file; file_name_output:=default_temp_file; %----------------------------------------------------------------------------------------------- for list=s: at_colon:=scan_char(":",list,0,1); at_equal:=scan_char("=",list,0,1); at_less:=scan_char("<",list,0,1); at_greater:=scan_char(">",list,0,1); %--------------------------------------------------------------------------------------------- if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1; ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2; ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2; else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2; else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi tag_s:=substring (0,sign_at-at_n) of list; var_s:=substring (sign_at,length(list)) of list; %--------------------------------------------------------------------------------------------- if sign_n=0: if tag_s="f": if scan_char(".",var_s,0,1)=0: file_name_input:=var_s&".mcf"; else: file_name_input:=var_s; fi ef tag_s="o": if scan_char(".",var_s,0,1)=0: file_name_output:=var_s&".aux"; else: file_name_output:=var_s; fi ef tag_s="s": key_cnt:=key_cnt+1; key_s[key_cnt]:=var_s; fi %--------------------------------------------------------------------------------------------- else: filter_cnt:=filter_cnt+1; filter_tag[filter_cnt]:=tag_s; filter_sign[filter_cnt]:=sign_n; if (sign_n>=3)and(is_num(var_s)=1): filter_var[filter_cnt]:=fix_num(var_s); else: filter_var[filter_cnt]:=var_s; fi fi endfor %----------------------------------------------------------------------------------------------- forever: temps:=readfrom file_name_input; exitif temps=EOF; if subc(1,temps)<>"%": line_cnt:=line_cnt+1; unit_row:=unit_row+1; line_s[unit_cnt][unit_row]:=temps; if (subc(1,temps)="+")and(subc(2,temps)<>"-"): f_mcf:=1; mc_row:=1; ef (subc(1,temps)="+")and(subc(2,temps)="-"): unit_row_cnt[unit_cnt]:=unit_row; f_mcf:=unit_row:=0; filter_n:=1; for i=1 upto filter_cnt: filter_p[i]:=0; endfor for i=1 upto key_cnt: sort_s[i]:=""; endfor %--------------------------------------------------------------------------------------- for i=1 upto info_cnt: at_colon:=scan_char(":",info_s[i],0,1); tag_s:=substring (0,at_colon-1) of info_s[i]; var_s:=substring (at_colon,length(info_s[i])) of info_s[i]; %------------------------------------------------------------------------------------- for j=1 upto key_cnt: if key_s[j]=tag_s: if is_num(var_s)=1: sort_s[j]:=fix_num(var_s); else: sort_s[j]:=var_s; fi fi endfor %------------------------------------------------------------------------------------- for j=1 upto filter_cnt: if filter_tag[j]=tag_s: filter_p[j]:=1; if (filter_sign[j]>=3)and(is_num(var_s)=1): temp_s:=fix_num(var_s); else: temp_s:=var_s; fi if filter_sign[j]=1: if not(temp_s= filter_var[j]): filter_n:=0; fi ef filter_sign[j]=2: if not(temp_s<>filter_var[j]): filter_n:=0; fi ef filter_sign[j]=3: if not(temp_s< filter_var[j]): filter_n:=0; fi ef filter_sign[j]=4: if not(temp_s> filter_var[j]): filter_n:=0; fi ef filter_sign[j]=5: if not(temp_s<=filter_var[j]): filter_n:=0; fi ef filter_sign[j]=6: if not(temp_s>=filter_var[j]): filter_n:=0; fi fi fi endfor endfor for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor %------------------------------------------------------------------------------------- sort_all[unit_cnt]:=""; for j=1 upto key_cnt: if j=key_cnt: sort_all[unit_cnt]:=sort_all[unit_cnt]&sort_s[j]; else: sort_all[unit_cnt]:=fix_str(15,sort_s[1]); fi endfor %------------------------------------------------------------------------------------- info_cnt:=0; if filter_n=1: unit_cnt:=unit_cnt+1; fi %------------------------------------------------------------------------------------- ef (subc(1,temps)<>"+")and(subc(1,temps)<>"%"): if f_mcf=1: mc_row:=mc_row+1; else: semicol_cnt:=count_semicol(temps); for i=1 upto semicol_cnt+1: info_cnt:=info_cnt+1; if i<=semicol_cnt: info_s[info_cnt]:=substring (at_semicol[i-1],at_semicol[i]-1) of temps; else: info_s[info_cnt]:=substring (at_semicol[semicol_cnt],length(temps)) of temps; fi endfor fi fi fi endfor %============================================================================================= unit_cnt:=unit_cnt-1; %--------------------------------------------------------------------------------------------- if key_cnt>=1: for i=1 upto unit_cnt: order[i]:=0; endfor for i=1 upto unit_cnt: min_s:="~"; for j=1 upto unit_cnt: if order[j]=0: if sort_all[j]n: temp_s:=substring(0,n) of s; fi temp_s enddef; %--------------------------------------------------------------------------------------------- vardef fix_num(expr s)= save temp_s,at_dot; string temp_s; temp_s:=s; at_dot:=scan_char(".",temp_s,0,1); if at_dot=0: temp_s:=fsr(4)(temp_s); ef at_dot=1: temp_s:=" 0"&temp_s; ef at_dot=2: temp_s:=" "&temp_s; ef at_dot=3: temp_s:=" "&temp_s; ef at_dot=4: temp_s:=" "&temp_s; fi temp_s enddef; %--------------------------------------------------------------------------------------------- vardef is_num(expr s)= save numeric_n; numeric_n:=1; for i=1 upto length(s): if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): else: numeric_n:=0; fi endfor numeric_n enddef; %------------------------------------------------------------------------------------------------- vardef count_semicol(expr s)= save nS; nS:=at_semicol[0]:=0; for i=1 upto length(s): if subc(i,s)=";": nS:=nS+1; at_semicol[nS]:=i; fi endfor nS enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%