diff options
| author | Karl Berry <karl@freefriends.org> | 2022-01-17 20:54:44 +0000 |
|---|---|---|
| committer | Karl Berry <karl@freefriends.org> | 2022-01-17 20:54:44 +0000 |
| commit | cfbda5f99f31e4fa8bb06f60ee3511be9154b2fc (patch) | |
| tree | 860a28011956c491e03eab60dd35ebcbd1055955 /Master/texmf-dist/metapost | |
| parent | bd997a4c35d71bb2ba00908f6878953ae525d83e (diff) | |
mcf2graph (17jan22)
git-svn-id: svn://tug.org/texlive/trunk@61630 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/metapost')
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 2387 |
1 files changed, 0 insertions, 2387 deletions
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf deleted file mode 100644 index 0a89d9de33c..00000000000 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ /dev/null @@ -1,2387 +0,0 @@ -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.77 Copyright (c) 2013-2022 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 4.77 2022.01.02"; -%------------------------------------------------------------------------------------------------- -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 frac primary n= n-floor n 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) - ef ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) - ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi) - ef ahangle=2: outputformat:="svg"; % svg format - ef ahangle=3: outputformat:="eps"; % eps format(.eps) - ef ahangle=45: outputformat:="eps"; % eps format(.mps) *default - fi - %--default ahlength=4--------------------------------------------------------------------- - if ahlength=1: sw_output:=Info; % output aux file - ef ahlength=2: sw_output:=Info+Table; % output aux file(Table mode) - ef ahlength=3: sw_output:=Report; % output report - ef ahlength=4: sw_output:=Font; % *default - ef ahlength=5: sw_output:=MOL2k; % output MOL(V2000) - ef ahlength=6: sw_output:=MOL3k; % output MOL(V3000) - ef ahlength=7: sw_output:=Mfont; % output aux mf - ef ahlength=8: sw_output:=Mcode+Info; % output aux data-base - fi - %-- default bboxmargin=2------------------------------------------------------------------ - if bboxmargin=1: proc_end:=1; % output first font only - ef bboxmargin=3: ext(defaultfont:="uhvr8r"; defaultscale:=.3; label.rt(inf_EN,(0,0));) - ef bboxmargin=4: sw_output:=Font+Info; - ext(defaultfont:="uhvr8r"; defaultscale:=.3; - label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) - fi - %--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); -%================================================================================================== -bboxmargin:=0; % 2bp => 0 -ahangle:=45; -ahlength:=4bp; -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,_group_dm,_group_wf,_group_zf, - _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])<nA: nA:=xpart(posM[1][i]); fi - if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi - if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi - if ypart(posM[2][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>=1: odd(floor(n/b)) else: odd(floor((frac 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) ef 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) ef 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 = if known n:: (_group_dm,n) else:: _nop fi enddef; -def group_wf secondary n = if known n:: (_group_wf,n) else:: _nop fi enddef; -def group_zf secondary n = if known n:: (_group_zf,n) else:: _nop fi 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; - def ' == +0.5 enddef; - def '` == +0.5` enddef; - 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_):: - if a>=parts_int_start:: - for i==1 upto cntD[a]:: - if comD[a][i]==_numeric:: - if frac parD[a][i]==0:: - com_par(_set_adr,parD[a][i]) com_par(_set_line,b) - ef b==dl:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,dr) - ef b==dr:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,dl) - else:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,b) - fi - fi - endfor - else:: com_par(_set_adr,a) com_par(_set_line,b) - fi - elseif (b>=?3)and(b<=?8[15]):: - if numeric a:: - if a>=parts_int_start:: - for i==1 upto cntD[a]:: - if comD[a][i]==_numeric:: - if b==Ph1:: fuse_ring(parD[a][i],6) - CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl) - ef b==Ph2:: fuse_ring(parD[a][i],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) - ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11) - ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11) - ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11) - ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11) - else:: fuse_ring(parD[a][i],b-?3+3) - fi - else:: - if b==?6:: - if (frac comD[a][i]==0)and(frac parD[a][i]==0):: - fuse_ring_bonds((comD[a][i],parD[a][i]),6,4) - ef frac comD[a][i]==0:: fuse_ring_bonds((comD[a][i],floor parD[a][i]),6,3) - ef frac parD[a][i]==0:: fuse_ring_bonds((floor comD[a][i],parD[a][i]),6,3) - else:: fuse_ring_bonds((floor comD[a][i],floor parD[a][i]),6,2) - fi - ef b==?5:: - if (frac comD[a][i]==0)and(frac parD[a][i]==0):: - fuse_ring_bonds((comD[a][i],parD[a][i]),5,3) - ef frac comD[a][i]==0:: fuse_ring_bonds((comD[a][i],floor parD[a][i]),5,2) - ef frac parD[a][i]==0:: fuse_ring_bonds((floor comD[a][i],floor parD[a][i]),5,2) - fi - ef b==?4:: fuse_ring_bonds((comD[a][i],parD[a][i]),4,2) - ef b==?6[3]:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,3) - ef b==?6[2]:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,2) - ef b==?5[2]:: fuse_ring_bonds((comD[a][i],parD[a][i]),5,2) - ef b==Ph1:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,4) - CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl) - ef b==Ph2:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,4) - CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl) - fi - fi - endfor - else:: - if b==Ph1:: fuse_ring(a,6) CP(_set_adr,-2) CP(_set_line,dl) - CP(_set_adr,-4) CP(_set_line,dl) - ef 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) - ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11) - ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11) - ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11) - ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11) - else:: fuse_ring(a,b-?3+3) - fi - fi - ef pair a:: - if b==?6:: fuse_ring_bonds(a,6,4) - ef b==?5:: fuse_ring_bonds(a,5,3) - ef b==?4:: fuse_ring_bonds(a,4,2) - ef b==?6[3]:: fuse_ring_bonds(a,6,3) - ef b==?6[2]:: fuse_ring_bonds(a,6,2) - ef b==?5[2]:: fuse_ring_bonds(a,5,2) - ef b==Ph1:: fuse_ring_bonds(a,6,4) - CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl) - ef b==Ph2:: fuse_ring_bonds(a,6,4) - CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl) - fi - 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_rot,35) CPx(a)(_group_dm,O) - CP(_tmp_rot,-35) CPx(a)(_group_dm,O) CP(_com,_group_e) - ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CPx(a)(_group_dm,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) - if a>=parts_emb_start:: - for i==1 upto cntD[a]:: - if comD[a][i]==_numeric:: - if xpart(b)==_group_wf:: - if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_wf,ypart(b)) - else:: CP(_set_adr,floor parD[a][i]) CP(_group_zf,ypart(b)) - fi - ef xpart(b)==_group_zf:: - if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_zf,ypart(b)) - else:: CP(_set_adr,floor parD[a][i]) CP(_group_wf,ypart(b)) - fi - else:: - CP(_set_adr,parD[a][i]) CP(xpart(b),ypart(b)) - fi - else:: - CP(comD[a][i],parD[a][i]) - fi - endfor - else:: CP(_set_adr,a) CP(xpart(b),ypart(b)) - fi - 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)<iw; - endfor - else: - nA:=0; - fi - currentpicture:=temp_picture; - nA -enddef; -%------------------------------------------------------------------------------------------------- -vardef llcorner_emu(expr b)= (scan_picture(b,3),scan_picture(b,1)) enddef; -vardef lrcorner_emu(expr b)= (scan_picture(b,4),scan_picture(b,1)) enddef; -vardef urcorner_emu(expr b)= (scan_picture(b,4),scan_picture(b,2)) enddef; -vardef ulcorner_emu(expr b)= (scan_picture(b,3),scan_picture(b,2)) enddef; -%------------------------------------------------------------------------------------------------- -vardef circled_plus_add= - nA:=circlediam; nB:=circlepen; - image(draw fullcircle scaled nA wpcs nB; - draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;) -enddef; -%-------------------------------------------------------------------- -vardef circled_minus_add= - nA:=circlediam; nB:=circlepen; - image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;) -enddef; -%-------------------------------------------------------------------- -vardef lone_pair_add expr ANG= - image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated ANG) wpcs lonepairdiam;) -enddef; -%------------------------------------------------------------------------------------------------- -vardef label_emu@#(expr OBJ,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp - save oft,fx,fy,wd_s,wd_c,pA,pB,pC,pD,sC; - pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt,pA,pB,pC,pD; - wd_s:=0; - wd_c:=defaultscale*defaultsize; - %--------------------------------------------------------------- - if string OBJ: - if (defaultfont="draw")or(f_MP=0): - for i=1 upto length(OBJ): wd_s:=wd_s+wd_c*tbl_char_wd[ASCII(subc(i,OBJ))]; endfor - else: - for i=1 upto length(OBJ): - temp_picture:=subc(i,OBJ) infont defaultfont scaled defaultscale; - wd_s:=wd_s+xpart(lrcorner temp_picture-llcorner temp_picture); - endfor - fi - fi - %--------------------------------------------------------------- - oft:= ( 0, 0); fx:=0.5; fy:=0.5; - oft.lft:= ( -1, 0); fx.lft:=1; fy.lft:=0.5; - oft.rt := ( 1, 0); fx.rt :=0; fy.rt :=0.5; - oft.bot:= ( 0, -1); fx.bot:=0.5; fy.bot:=1; - oft.top:= ( 0, 1); fx.top:=0.5; fy.top:=0; - oft.ulft:=(-.7, .7); fx.ulft:=1; fy.ulft:=0; - oft.urt:= ( .7, .7); fx.urt:=0; fy.urt:=0; - oft.llft:=(-.7,-.7); fx.llft:=1; fy.llft:=1; - oft.lrt:= ( .7,-.7); fx.lrt:=0; fy.lrt:=1; - %--------------------------------------------------------------- - if string OBJ: - puts(POS+(labeloffset*oft@#)-(wd_s*fx@#,wd_c*fy@#))(OBJ); - elseif picture OBJ: - pA:=llcorner(OBJ); - pB:=urcorner(OBJ); - pC:=.5(pB-pA) xscaled xpart(oft@#) yscaled ypart(oft@#); - pD:=.5(pA+pB); - addto currentpicture also OBJ shifted (POS+labeloffset*oft@#+pC-pD); - fi -enddef; -%------------------------------------------------------------------------------------------------- -vardef dotlabel_emu@#(expr OBJ,POS)= label_emu@#(OBJ,POS); draw POS wpcs dotlabeldiam; enddef; -%================================================================================================= -def drawarrow_emu expr PATH = arrow_path:=PATH; draw_arrow enddef; -%------------------------------------------------------------------------------------------------- -def draw_arrow text t = %% modified 'drawarrow' of plain.mp - filldraw arrow_head rotated ahead_angle(reverse arrow_path) - shifted point infinity of arrow_path t; - draw arrow_path t -enddef; -%------------------------------------------------------------------------------------------------- -def drawdblarrow_emu expr PATH = arrow_path:=PATH; draw_dblarrow enddef; -%------------------------------------------------------------------------------------------------- -def draw_dblarrow text t = - filldraw arrow_head rotated ahead_angle(arrow_path) shifted point 0 of arrow_path t; - filldraw arrow_head rotated ahead_angle(reverse arrow_path) - shifted point infinity of arrow_path t; - draw arrow_path t -enddef; -%================================================================================================= -arrow_head:=(0,0)--(ahlength,-(sind 0.5ahangle)*ahlength)-- - (ahlength, (sind 0.5ahangle)*ahlength)--cycle; -%------------------------------------------------------------------------------------------------- -def ahead_angle(expr p)= - angle direction .5ahlength/length(point 1 of p - point 0 of p) of p -enddef; -%------------------------------------------------------------------------------------------------- -def drawdottedline expr PATH = dottedline_path:=PATH; draw_dottedline enddef; -def draw_dottedline text t = - line_path:=dottedline_path; - for i=0 step dottedline_gap/length(point 1 of line_path - point 0 of line_path) until 1: - drawdot (point i of line_path) t; - endfor -enddef; -%================================================================================================= -def MCat(expr FW,FH)(text TXT)= - save_mposition:=mposition; mposition:=(FW,FH); MC(TXT) mposition:=save_mposition; -enddef; -%------------------------------------------------------------------------------------------------- -def MC(text TXT)= - begingroup - save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT, - f_lenT,f_envT,temp_c,factor,m_wd,m_ht,temp_p,defaultsize,defaultscale; - string temp_c; - pair temp_p; - %----------------------------------------------------------------------------------------------- - if sw_numbering>=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---------------------------------------------------------------------------- - if (not scan_bit(sw_numbering,Atom))and(not scan_bit(sw_numbering,Bond)): - 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 - fi - %-draw bond----------------------------------------------------------------------------------- - for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor - 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<cntA,numbering_end-i+1,cntA-i+1); - else: nA:=i; - fi - erase fill unitsquare xscaled (.8atom_wd*length(decimal(nA))) - yscaled atom_wd shifted (posA[i]-(.5atom_wd,.5atom_wd)); - defaultsize:=atom_wd; defaultscale:=1; - puts(posA[i]-(.5atom_wd,.5atom_wd))(decimal(nA)); - fi - endfor - fi - %-bond numbering------------------------------------------------------------------------------ - if scan_bit(sw_numbering,Bond): - for i=1 upto cntB: - if (i>=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_end<cntB,numbering_end-i+1,cntB-i+1); - else: nB:=i; - fi - erase fill unitsquare yscaled atom_wd xscaled (.8atom_wd*length(decimal(nB))) - shifted (.5[posA[sB[i]],posA[eB[i]]]-(.5atom_wd,.5atom_wd)); - defaultsize:=atom_wd; defaultscale:=1; - puts(0.5[posA[sB[i]],posA[eB[i]]]-(.5atom_wd,.5atom_wd))(decimal(nB)); - fi - endfor - fi - %--------------------------------------------------------------------------------------------- - if xpart(mposition)>1: 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) - ef bondL<>crR: if bondL>=0: store_group(_chg_len,-bondL) else: store_group(_chg_len,bondL) fi - 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)<minX: minX:=xpos-nL+.5atom_wd; fi - if (xpos+nR-.5atom_wd)>maxX: maxX:=xpos+nR-.5atom_wd; fi - if (ypos-nD-.5atom_wd)<minY: minY:=ypos-nD-.5atom_wd; fi - if (ypos+nU+.5atom_wd)>maxY: maxY:=ypos+nU+.5atom_wd; fi - else: if xpos<minX: minX:=xpos; fi if xpos>maxX: maxX:=xpos; fi - if ypos<minY: minY:=ypos; fi if ypos>maxY: 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=_group_dm: lineT:=dm; add_group; - ef com=_group_wf: lineT:=wf; add_group; - ef com=_group_zf: lineT:=zf; 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=_group_wf: 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. ><atom(s) >( x axis , y axis )<bond><hideH><chg>"; - 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)><angle +( +- )><length ( pt )>"; - 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>( 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); -for i=4,5,6: for j=2 upto i-2: ?[i][j]:='(); endfor endfor -for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='(); endfor endfor -%------------------------------------------------------------------------------------------------- -!:=!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:=?!:='(/_,!); ?!2:='(/_,!2); 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,!,??!); OPh:='(O,!,Ph); -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); -%------------------------------------------------------------------------------------------------- -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; - 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_s<cnt_prn_e: proc_err(2,0) fi - if cnt_brc_s>cnt_brc_e: proc_err(3,0) ef cnt_brc_s<cnt_brc_e: proc_err(4,0) fi - if cnt_brk_s>cnt_brk_e: proc_err(5,0) ef cnt_brk_s<cnt_brk_e: proc_err(6,0) fi - %--------------------------------------------------------------------------------------------- - else: - proc_err(0,0) - fi - %--------------------------------------------------------------------------------------------- - for i=1 upto err_cnt: - message "*"&fdr(3)(i)&" "&err_type[err_code[i]]&fdr(4)(err_adr[i])&" '"&err_str[i]&"'"; - endfor - %--------------------------------------------------------------------------------------------- -%%%%%%% if (f_MP=1)and(err_cnt>0): 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]<min_s: min_s:=sort_all[j]; min_n:=j; fi fi - endfor - order[min_n]:=i; order_tbl[i]:=min_n; - endfor - for i=1 upto unit_cnt: - for j=1 upto unit_row_cnt[order_tbl[i]]: printf line_s[order_tbl[i]][j]; endfor - endfor - else: - for i=1 upto unit_cnt: for j=1 upto unit_row_cnt[i]: printf line_s[i][j]; endfor endfor - fi - closefrom file_name_input; closefrom file_name_output; - endgroup; -enddef; -%============================================================================================= -vardef fix_str(expr n,s)= - save temp_s; - string temp_s; - if length(s)<n: temp_s:=s&substring(0,n-length(s)) of blank_str; - ef length(s)>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; -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |