diff options
Diffstat (limited to 'Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp')
-rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp | 1047 |
1 files changed, 549 insertions, 498 deletions
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp index 2c91c108a31..c7ece3e2467 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 5.15 Copyright (c) 2013-2024 Akira Yamaji +% mcf2graph ver 5.16 Copyright (c) 2013-2025 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, @@ -22,85 +22,54 @@ % This package is located at : http://www.ctan.org/pkg/mcf2graph % Suggestion or request mail to : mcf2graph@gmail.com %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 5.15 2024.12.01"; -tracingstats:=1; prologues:=3; warningcheck:=0; +message "* This is mcf2graph ver 5.16 2025.01.05"; +tracingstats:=1; prologues:=3; %------------------------------------------------------------------------------------------------- -newinternal string EN_; +newinternal string EN_,tempc,temps,blanks,line_s,atom_s,forbiddens,firstc,file_output; +newinternal numeric nA,nB,nC,nD,nE,nL,nN,nP,nR,nS,nU,nX,nY,pX,pY,pcode_int; numeric save_num[],pcode_x[][],pcode_y[][],param_e[][],pcode_cnt[],tbl_atom[],tbl_group[][], tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],op_indent[], ex_indent[],ad_indent[],unit_lines[],info[],tbl_asc[],lenw[]; string row[][],save_str[],tbl_atom_str[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[],rw[], - lib_tag[][],lib_val[][],mc,ex,ad,op,aux_delimiter,default_library,EN,FM,MW,MI,CAT,JN,CAS, - USE,EXA,EXB,file_input,file_output,default_temp_file,mpfont,atomfont,tempc,temps,blanks, - sC,sI,sS,sT,sV,forbiddens; + lib_tag[][],lib_val[][],block_s[],mc,ex,ad,op,aux_delimiter,default_library,EN,FM,MW,MI, + CAT,JN,CAS,USE,EXA,EXB,file_input,default_temp_file,mpfont,atomfont,numberfont; pair save_pair[],msize,mposition,fsize,fmargin,save_mposition; %------------------------------------------------------------------------------------------------- -fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_abbreviate:=sw_expand:=0; -sw_comment:=sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=0; -numbering_start:=1; numbering_end:=4095; +fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_omit:=sw_expand:=0; +sw_comment:=sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=MW_n:=0; %------------------------------------------------------------------------------------------------- -aux_delimiter:=";"; blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~"; for s="No","EN","JN","MW","MI","FM","CAT","CAS","USE","EXA","EXB": tag[incr tag_cnt]:=s; endfor -MW_n:=0; Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128; -Atom:=8; Bond:=16; Group:=32; Mol:=64; Outside:=1; Inside:=2; Bothside:=Outside+Inside; -%------------------------------------------------------------------------------------------------- -PRS:=ASCII("(");PRE:=ASCII(")");BRS:=ASCII("{");BRE:=ASCII("}");BKS:=ASCII("[");BKE:=ASCII("]"); -CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">"); -AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":"); -AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" "); -BSL:=ASCII("\");QES:=ASCII("?"); -%------------------------------------------------------------------------------------------------- -for s="??!","!?!","!!!","!?","?!","??","*/*","/*","*/","//","**","##","||","\\": - rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor -%------------------------------------------------------------------------------------------------- -let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; -let ISP=intersectionpoint; def ]]]=] ] ] enddef; let +++ = ++; -%------------------------------------------------------------------------------------------------- -def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef; -def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; 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; -def printf expr s= write s to file_output enddef; -def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; 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; -vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef; -vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef; -vardef fdr(expr n)(expr s)= - if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef; -vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; -vardef Incr suffix $ == $:=$+1; $ enddef; +Fig:=1; Mcode:=2; Info:=4; Report:=8; MOL2k:=16; MOL3k:=32; Atom:=2; Bond:=4; All:=8; +Group:=8; Mol:=16; Outside:=1; Inside:=2; Bothside:=Outside+Inside; %================================================================================================= default_library:="main_lib.mcf"; default_temp_file:="temp.mcf"; -mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont; +mpfont:="uhvr8r"; atomfont:=numberfont:="draw"; defaultfont:=mpfont; let ef=elseif; %--default ahangle=45--------------------------------------------------------------------- -if 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:="eps"; % eps format(.eps) -ef ahangle=3: outputformat:="eps"; % eps format(.mps) -ef ahangle=45: outputformat:="svg"; % svg format *default +if 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:="eps"; % eps format(.eps) +ef ahangle=3: outputformat:="eps"; % eps format(.mps) +ef ahangle=45: outputformat:="svg"; % svg format *default fi %--default ahlength=4--------------------------------------------------------------------- -if ahlength=3: sw_output:=Fig; sw_expand:=1; % output figure(expanded) -ef ahlength=4: sw_output:=Fig; % output figure *default -ef ahlength=5: sw_output:=MOL2k; sw_expand:=1; % output MOL(V2000) -ef ahlength=6: sw_output:=MOL3k; sw_expand:=1; % output MOL(V3000) -ef ahlength=7: sw_output:=Report; % output report +if ahlength=3: sw_output:=Fig; sw_expand:=1; % output figure(expanded) +ef ahlength=4: sw_output:=Fig; % output figure *default +ef ahlength=5: sw_output:=MOL2k; sw_expand:=1; % output MOL(V2000) ** max 500files +ef ahlength=6: sw_output:=MOL3k; sw_expand:=1; % output MOL(V3000) ** max 500files +ef ahlength=7: sw_output:=Report; % output report fi %-- default bboxmargin=2------------------------------------------------------------------ if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(EN,(0,0));) -ef bboxmargin=4: sw_output:=Fig+Calc; +ef bboxmargin=4: sw_output:=Fig+Report; ext(defaultfont:=mpfont; defaultscale:=.3; - label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));) fi + label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));) +fi %--default outputtemplate:="%j-%3c."&"svg"------------------------------------------------ if outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg"; ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png"; ef (outputformat="eps")and(ahangle=3): outputtemplate:="%j-%3c.mps"; -else: outputtemplate:="%j-%3c."&outputformat; fi +else: outputtemplate:="%j-%3c."&outputformat; +fi %----------------------------------------------------------------------------------------- message "* jobname="&jobname; message "* numbersystem="&numbersystem; @@ -108,19 +77,45 @@ message "* outputformat="&outputformat; message "* outputtemplate="&outputtemplate; if ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"EN"&".mol"; ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"EN"&".mol"; -ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi +ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; +fi clearit; %------------------------------------------------------------------------------------------------- -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:=0.2; offset_bond_gap:=0.3; offset_hash_gap:=0.1; offset_atom:=0.8; -offset_wedge:=0.4; thickness_frame:=0.2; +ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.012; ratio_char_atom:=0.12; +ratio_bondgap_bond:=0.15; ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4; +ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.05; offset_thickness:=0.25; offset_bond_gap:=0.3; +offset_hash_gap:=0.1; offset_atom:=0.8; offset_wedge:=0.4; thickness_frame:=0.2; max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5; fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5); ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5; lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100; outputformatoptions:=""; +%------------------------------------------------------------------------------------------------- +let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let +++ = ++; +let ISP=intersectionpoint; def ]]]=] ] ] enddef; vardef Incr suffix $ == $:=$+1; $ enddef; +%------------------------------------------------------------------------------------------------- +def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef; +def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; 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; +def puts expr s= write s to file_output enddef; +%------------------------------------------------------------------------------------------------- +vardef frac primary n= n-floor n enddef; +vardef iif(expr a,b,c)=if a: b else: c fi enddef; +vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef; +vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef; +vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef; +vardef fdr(expr n)(expr s)= + if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef; +vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; +%------------------------------------------------------------------------------------------------- +aux_delimiter:=";"; blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~"; +for s="*/*","/*","*/","//","**","##","||":rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor +PRS:=ASCII("(");PRE:=ASCII(")");BRS:=ASCII("{");BRE:=ASCII("}");QES:=ASCII("?");DOL:=ASCII("$"); +CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">"); +AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":"); +AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" "); %================================================================================================= pcode_emb_start:=1001; % 1001 => 1900 for embedded pcode (max 900) pcode_emi_start:=1901; % 1901 => 2000 for embedded internal pcode (max 100) @@ -128,25 +123,24 @@ pcode_usr_start:=2001; % 2001 => 3000 for user pcode (max 1000) pcode_int_start:=3000; % 3001 => 4000 for internal pcode (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,_chg_slen,_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,_fuse_ext,_size_atom,_numeric,_numeric_inv,_jump_at,_set_add,_chg_add,_nop, +def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_tmp_rot, + _tmp_env,_tmp_len,_chg_len,_set_len,_get_len,_ring_len,_rot_ang,_adj_ang,_chg_env,_set_colorA, + _set_colorB,_group_si,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang, + _chg_atom,_fuse,_fuse_ext,_size_atom,_numeric,_numeric_inv,_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_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, + sw_numbering,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_omit,ratio_atom_bond, + ratio_thickness_bond,ratio_chain_ring,ratio_bondgap_bond,ratio_hash_black,ratio_hashgap_bond, + ratio_wedge_bond,ratio_atomgap_atom,ratio_char_atom,offset_atom,offset_wedge,max_blength, + offset_hash_gap,offset_bond_gap,thickness_frame,offset_thickness,defaultsize,defaultscale, labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap enddef; %------------------------------------------------------------------------------------------------- -def init_par(text t)= nA:=nB:=nC:=0; +def init_par(text t)= + nA:=nB:=nC:=0; for list=t: if numeric list: save_num[incr nA]:=list; ef pair list: save_pair[incr nB]:=list; ef string list: save_str[incr nC]:=list; @@ -154,7 +148,8 @@ def init_par(text t)= nA:=nB:=nC:=0; endfor enddef; %------------------------------------------------------------------------------------------------- -def store_par(text t)= nA:=nB:=nC:=0; +def store_par(text t)= + nA:=nB:=nC:=0; for list=t: if numeric list: if save_num[incr nA]<>list: save_num[nA]:=list; fi ef pair list: if save_pair[incr nB]<>list: save_pair[nB]:=list; fi ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi @@ -162,7 +157,8 @@ def store_par(text t)= nA:=nB:=nC:=0; endfor enddef; %------------------------------------------------------------------------------------------------- -def restore_par(text t)= nA:=nB:=nC:=0; +def restore_par(text t)= + nA:=nB:=nC:=0; forsuffixes list=t: if numeric list: if list<>save_num[incr nA]: list:=save_num[nA]; fi ef pair list: if list<>save_pair[incr nB]: list:=save_pair[nB]; fi ef string list: if list<>save_str[incr nC]: list:=save_str[nC]; fi @@ -172,117 +168,111 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfigm= begingroup - save ','',`,``,//,@,#,#@,##,\,\\,\*,|=,|<,**,++,_,f_ext,blen,ext,add,ang_br,fw_n,bw_n, - info_cnt,bond_cntA,firstc,warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB, - minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM, - chargeA,addA,add_rot,mol_pic,color_list,filter_s,no,mw,mi,fm; + save ','',`,``,//,@,#,#@,##,\,\\,\*,|=,|<,**,++,f_ext,blen,ext,add,ang_br,fw_n,bw_n,adr_n, + bond_cntA,unknown_cnt,unknown_s,warning_cnt,warning_s,hideH,hideH_cnt,cntM,cntA,cntB, + minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM, + chargeA,addA,add_rot,mol_pic,color_list,no,mw,mi,fm,group_num,f_line,f_type,ay,bx,by,pcnt; numeric hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],bond_num[], - wdM[],htM[],chargeA[],addA[],add_rot[]; + wdM[],htM[],chargeA[],addA[],add_rot[]; pair posA[],posM[][]; - string mi,no,fm,mw,firstc,filter_s; + string unknown_s[],warning_s[],mi,no,fm,mw; picture mol_pic[]; color color_list[]; %----------------------------------------------------------------------------------------------- store_par(parameter_list); - no:=mc:=ex:=ad:=op:=temps:=mw:=mi:=fm:=filter_s:=""; + no:=mc:=ex:=ad:=op:=mw:=mi:=fm:=""; EN:=JN:=MW:=FM:=MI:=CAS:=CAT:=EXA:=EXB:=USE:="-"; - f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=info_cnt:=err_cnt:=param_int:=0; + f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=err_cnt:=param_int:=unknown_cnt:=warning_cnt:=0; let ext=ext_to_fig; let add=add_to_molecule; let ++=add_to_molecule; let **=ext_to_fig; - def '' = define_parts enddef; def '` = readm enddef; def \ = drawm enddef; def \\ = putm enddef; def \* = checkm enddef; def $ = getm enddef; def @ expr p = mposition:=p; enddef; + def '' = define_parts enddef; def '` = readm enddef; def \ = drawm enddef; def \\ = putm enddef; + def \* = checkm enddef; def $ = getm enddef; def @ expr p = mposition:=p; enddef; def # expr p = fsize:=p; enddef; def #@ expr p = fmargin:=p; enddef; def `(expr s) = define_group_string(s)() enddef; def `` = define_group_string enddef; def ## expr p = msize:=p; enddef; def |=(expr n) = blength:=n; enddef; - def |<(expr n) = max_blength:=n; enddef; def _ expr s = EN:=s; enddef; + def |<(expr n) = max_blength:=n; enddef; pcode_num:=pcode_usr_start; pcode_int:=pcode_int_start; fig_num:=fig_num+1; mol_pic[0]:=nullpicture; enddef; %------------------------------------------------------------------------------------------------- def endfigm= - %-------------------------------------------------------------------------------------------- if cntM>=1: - %-------------------------------------------------------------------------------------------- - if scan_bit(sw_output,Fig): - if EN<>"-": EN_:=forbidden_to_underbar(EN); fi - beginfig(fig_num) - %------------------------------------------------------------------------------------------ - if sw_ext_all=1: ext_to_fig(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 - fig_wd:=nB-nA+2xpart(fmargin); fig_ht:=nD-nC+2ypart(fmargin); fsize:=(fig_wd,fig_ht); + if scan_bit(sw_output,Fig):: + if EN<>"-": EN_:=forbidden_to_underbar(EN); else: EN_:="no_name"; fi + beginfig(fig_num) + if sw_ext_all=1: ext_to_fig(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 + fig_wd:=nB-nA+2xpart(fmargin); fig_ht:=nD-nC+2ypart(fmargin); fsize:=(fig_wd,fig_ht); + for i=1 upto cntM: + posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC); + endfor + fi + if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame); + else: draw_corner(fsize,0.004); + fi + if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi for i=1 upto cntM: - posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC); + addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture; + if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],(w[i],h[i]),thickness_frame)) fi endfor - fi - %---------------------------------------------------------------------------------------- - if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame); - else: draw_corner(fsize,0.004); fi - if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi - for i=1 upto cntM: - addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[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_pic[0]; mol_pic[0]:=nullpicture; fi - %----------------------------------------------------------------------------------------- - endfig; - clearit; - fi - %--------------------------------------------------------------------------------------------- - if scan_bit(sw_output,Report): proc_report_out; fi - if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi - if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi - %--------------------------------------------------------------------------------------------- + if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi + endfig; + clearit; + fi ef scan_bit(sw_output,Fig): - EN_:="no_figure"; + if EN<>"-": EN_:=forbidden_to_underbar(EN); else: EN_:="no_name"; fi beginfig(fig_num) - defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize); + defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize); endfig; clearit; fi - %--------------------------------------------------------------------------------------------- if err_cnt=0: - if scan_bit(sw_output,Mcode): proc_mc_out; message "["&decimal(fig_num)&"]:"&EN; fi - if scan_bit(sw_output,Report): proc_report_out; message "["&decimal(fig_num)&"]:"&EN; fi - if scan_bit(sw_output,MOL2k): proc_mol_out(2000); message "["&decimal(fig_num)&"]:"&EN; fi - if scan_bit(sw_output,MOL3k): proc_mol_out(3000); message "["&decimal(fig_num)&"]:"&EN; fi + if scan_bit(sw_output,Mcode): proc_mc_out; fi + if scan_bit(sw_output,Report): proc_report_out; fi + if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi + if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi fi - %--------------------------------------------------------------------------------------------- restore_par(parameter_list); endgroup; - message EN; + message "["&decimal(fig_num)&"]EN:"&EN; message ""; enddef; %================================================================================================= def readm(text s)= - save fw_n,bw_n; for list=s: - fw_n:=scan_char(" ",list,1,1)-1; bw_n:=scan_char(" ",list,-1,1); - mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=substring(fw_n,bw_n) of list; mc:=mc&mc[mc_row]; + fw_n:=scan_char(" ",list,1,1)-1; + bw_n:=scan_char(" ",list,-1,1); + mc_indent[incr mc_row]:=fw_n; + mc[mc_row]:=substring(fw_n,bw_n) of list; + mc:=mc&mc[mc_row]; endfor enddef; %================================================================================================= def getm(expr a)=if string a: read_unit(get_adr("EN",a)) ef numeric a: read_unit(a) fi enddef; %------------------------------------------------------------------------------------------------- def read_unit(expr n)= - save nF; nF:=0; + f_line:=0; if (n>=1)and(n<=ucount): for i=1 upto info[n]: for j=1 upto tag_cnt: if lib_tag[n][i]=tag[j]: scantokens(tag[j]):=lib_val[n][i]; fi endfor endfor for i=1 upto unit_lines[n]: - temps:=row[n][i]; firstc:=subc(1,temps); exitif firstc=";"; - if firstc=":": nF:=1; ef firstc="=": nF:=2; ef firstc="*": nF:=3; ef firstc="+": nF:=4; + line_s:=row[n][i]; firstc:=substring(0,1) of line_s; exitif firstc=";"; + if firstc=":": f_line:=1; ef firstc="=": f_line:=2; + ef firstc="*": f_line:=3; ef firstc="+": f_line:=4; ef firstc="%": else: - fw_n:=scan_char(" ",temps,1,1)-1; temps:=substring(fw_n,length(temps)) of temps; - if nF=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=temps; mc:=mc&temps; - ef nF=2: op_indent[incr op_row]:=fw_n; op[op_row]:=temps; op:=op&temps; - ef nF=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=temps; ex:=ex&temps; - ef nF=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=temps; ad:=ad&temps; + fw_n:=scan_char(" ",line_s,1,1)-1; + line_s:=substring(fw_n,length(line_s)) of line_s; + if f_line=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=line_s; mc:=mc&line_s; + ef f_line=2: op_indent[incr op_row]:=fw_n; op[op_row]:=line_s; op:=op&line_s; + ef f_line=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=line_s; ex:=ex&line_s; + ef f_line=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=line_s; ad:=ad&line_s; fi fi endfor @@ -290,7 +280,7 @@ def read_unit(expr n)= enddef; %================================================================================================= vardef get_adr(expr t,v)= - save adr_n; adr_n:=0; + adr_n:=0; for n=1 upto ucount: for i=1 upto info[n]: for j=1 upto tag_cnt: if (lib_tag[n][i]=t)and(lib_val[n][i]=v): adr_n:=n; fi endfor @@ -315,42 +305,47 @@ vardef pcode_extend(expr p,a,b,c,d)= enddef; def move_pos(expr n) = <$0,angle(pcode_y[n][1],pcode_y[n][2])~0`length(pcode_y[n][1],pcode_y[n][2]),<$0 enddef; +def message_unknown(expr n) = + unknown_s[incr unknown_cnt]:="*Unknown found in block("AND decimal(n)AND")"; + message "["AND decimal(fig_num)AND"]"AND unknown_s[unknown_cnt]; + message ""; +enddef; %------------------------------------------------------------------------------------------------- -vardef abs_adress primary n = if (n>=si)and(n<=bd_):: (_tmp_line,n) else:: n-4095 fi enddef; +vardef abs_adress primary n = + if numeric n:: if (n>=si)and(n<=bd_):: (_tmp_line,n) else:: n-4095 fi else:: _nop fi enddef; primarydef a from_until b = (_from,a),(_until,b) enddef; -primarydef a op_quot b = if (known a)and(known b):: add_parts(a,b) else:: _nop fi enddef; +primarydef a bop_qut b = if (known a)and(known b):: add_parts(a,b) else:: _nop fi enddef; primarydef a fuse__ b = pcode_extend(_fuse_ext,a,b,2,0) enddef; primarydef a fuse___ b = pcode_extend(_fuse_ext,a,b,3,0) enddef; primarydef a fuse____ b = pcode_extend(_fuse_ext,a,b,4,0) 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 a)and(known b):: (_tmp_rot,b),a else:: _nop fi enddef; -tertiarydef a op_til b = if (known a)and(known b):: (_tmp_line,b),a else:: _nop fi enddef; -tertiarydef a op_lth b = if (known a)and(known b):: (_tmp_env,b),a else:: _nop fi enddef; -tertiarydef a op_bqu b = if (known a)and(known b):: (_tmp_len,b),a else:: _nop fi enddef; -def chg_length primary n = (_chg_slen,n) enddef; -def rot_angle primary n = if known n:: (_rot_ang,n) else:: _nop fi enddef; -def cyc_atom primary n = if known n:: (_cyc,n) else:: _nop fi enddef; +tertiarydef a bop_equ b = if (known a)and(known b):: set_bond(a,b) else:: _nop fi enddef; +tertiarydef a bop_col b = if (known a)and(known b):: set_atom(a,b) else:: _nop fi enddef; +tertiarydef a bop_hat b = if (known a)and(numeric b):: (_tmp_rot,b),a else:: _nop fi enddef; +tertiarydef a bop_til b = if (known a)and(numeric b):: (_tmp_line,b),a else:: _nop fi enddef; +tertiarydef a bop_lth b = if (known a)and(numeric b):: (_tmp_env,b),a else:: _nop fi enddef; +tertiarydef a bop_bqu b = if (known a)and(numeric b):: (_tmp_len,b),a else:: _nop fi enddef; +def chg_length primary n = if numeric n:: (_set_len,n) else:: _nop fi enddef; +def rot_angle primary n = if numeric n:: (_rot_ang,n) else:: _nop fi enddef; +def cyc_atom primary n = if numeric n:: (_cyc,n) else:: _nop fi enddef; def jump_atom secondary n = if n>=pcode_int_start:: move_pos(n) else::(_jp_atom,n) fi enddef; -def jump_atom_abs secondary n = if n>=pcode_int_start::(_jp_atom,$1),move_pos(n) - else::(_jp_atom,$n) fi 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 = if known n:: /n~wv else:: _nop fi enddef; -def group_nb secondary n = if known n:: /n~nb else:: _nop fi enddef; +def jump_atom_abs secondary n = if numeric n:: + if n>=pcode_int_start::(_jp_atom,$1),move_pos(n) else::(_jp_atom,$n) fi else:: _nop fi enddef; +def group_si secondary n = if numeric n:: (_group_si,n) else:: _nop fi enddef; +def group_dm secondary n = if numeric n:: (_group_dm,n) else:: _nop fi enddef; +def group_wf secondary n = if numeric n:: (_group_wf,n) else:: _nop fi enddef; +def group_zf secondary n = if numeric n:: (_group_zf,n) else:: _nop fi enddef; +def group_wv secondary n = if numeric n:: /n~wv else:: _nop fi enddef; +def group_nb secondary n = if numeric n:: /n~nb else:: _nop fi enddef; %================================================================================================= def read_mcf(expr n)(text t)= begingroup if unknown inside_mc:: - save /,//,*,/*,*/,**,*/*,~,^,`,',<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_, - --,---,----,CP,CA,CC,DL,FR,inside_mc; - inside_mc:=1; | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=NO_ATOM; - \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let ' == op_quot; let = ==op_equ; - let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lth; let ` ==op_bqu; - let -- == fuse__; let --- == fuse___; let ---- == fuse____; let } == ); - let @$ ==jump_atom_abs; let < ==rot_angle; let @ ==jump_atom; let & ==cyc_atom; + save /,//,*,/*,*/,**,*/*,~,^,`,',<,>,:,=,@,@$,$,&,&$,#,##,{,},|,||,--,---,----, + CP,CA,CC,DL,FR,inside_mc; + inside_mc:=1; | :=mark_adress; || :=reset_adress; ##:=reset_length; + let ' == bop_qut; let = ==bop_equ; let : ==bop_col; let ^ ==bop_hat; let ~ ==bop_til; + let > ==bop_lth; let ` ==bop_bqu; let -- == fuse__; let --- == fuse___; let ---- == fuse____; + let } == ); let @$ ==jump_atom_abs; let < ==rot_angle; let @ ==jump_atom; let & ==cyc_atom; let # ==chg_length; let / ==group_si; let // ==group_dm; let */ ==group_wf; let /* ==group_zf; let */* ==group_wv; let ** ==group_nb; let CP == pcode_add; let CA == pcode_add_adr; let FR == fuse_ring_bonds; def DL(expr p)==CA(_set_line,dl,p) enddef; @@ -359,18 +354,19 @@ def read_mcf(expr n)(text t)= def * primary p == (_numeric_inv,p) enddef; fi %---------------------------------------------------------------------------------------------- - pcode_cnt[n]:=0; + pcode_cnt[n]:=block_cnt:=0; for list==t:: + block_cnt:=block_cnt+1; if known list:: if pair list:: pcode_x[n][Incr pcode_cnt[n]]:=xpart(list); pcode_y[n][pcode_cnt[n]]:=ypart(list); ef numeric list:: - if list==_nop:: message "unknown command in "AND decimal(n); + if list==_nop:: message_unknown(block_cnt); ef list>=pcode_emb_start:: expand_pcode(n,list); else:: pcode_x[n][Incr pcode_cnt[n]]:=_mk_bond; pcode_y[n][pcode_cnt[n]]:=list; fi fi - else:: message "unknown command in "AND decimal(n); + else:: message_unknown(block_cnt); fi endfor endgroup @@ -389,13 +385,13 @@ def expand_pcode(expr n,a)= enddef; %------------------------------------------------------------------------------------------------- vardef read_adress(text t)= - save :,',pcnt,start_num; + save :,',start_num; let ' == , ; let : == from_until; pcode_int:=pcode_int+1; pcnt:=0; for list==t:: if known list:: if numeric list:: - if list==_nop:: message "unknown command in "AND decimal(pcode_int); + if list==_nop:: message_unknown(block_cnt); else:: pcode_x[pcode_int][Incr pcnt]:=_numeric; pcode_y[pcode_int][pcnt]:=list; fi ef pair list:: @@ -407,7 +403,7 @@ vardef read_adress(text t)= else:: pcode_x[pcode_int][Incr pcnt]:=xpart(list); pcode_y[pcode_int][pcnt]:=ypart(list); fi fi - else:: message "unknown command in "AND decimal(pcode_int); + else:: message_unknown(block_cnt); fi endfor pcode_cnt[pcode_int]:=pcnt; pcode_int @@ -417,13 +413,13 @@ vardef add_parts(expr a,b)= if (pair a)and(pair b):: pcode_x[Incr pcode_int][1]:=xpart a; pcode_y[pcode_int][1]:=ypart a; pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2; - elseif pair a:: + ef (pair a)and(numeric b):: pcode_x[Incr pcode_int][1]:=xpart a; pcode_y[pcode_int][1]:=ypart a; if b>=pcode_emb_start:: pcode_x[pcode_int][2]:=b; else:: pcode_x[pcode_int][2]:=_numeric; pcode_y[pcode_int][2]:=b; fi pcode_cnt[pcode_int]:=2; - elseif pair b:: + ef (numeric a)and(pair b):: if a>=pcode_int_start:: pcode_x[a][Incr pcode_cnt[a]]:=xpart b; pcode_y[a][pcode_cnt[a]]:=ypart b; elseif a>=pcode_emb_start:: @@ -433,10 +429,10 @@ vardef add_parts(expr a,b)= pcode_x[Incr pcode_int][1]:=_numeric; pcode_y[pcode_int][1]:=a; pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2; fi - elseif (a LT pcode_emb_start)and(b LT pcode_emb_start):: + ef (a LT pcode_emb_start)and(b LT pcode_emb_start):: pcode_x[Incr pcode_int][1]:=_numeric; pcode_y[pcode_int][1]:=a; pcode_x[pcode_int][2]:=_numeric; pcode_y[pcode_int][2]:=b; pcode_cnt[pcode_int]:=2; - elseif (a>=pcode_int_start)and(b LT pcode_int_start):: + ef (a>=pcode_int_start)and(b LT pcode_int_start):: if b>=pcode_emb_start:: pcode_x[a][Incr pcode_cnt[a]]:=b; else:: pcode_x[a][Incr pcode_cnt[a]]:=_numeric; pcode_y[a][pcode_cnt[a]]:=b; fi @@ -446,124 +442,126 @@ vardef add_parts(expr a,b)= enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def fuse_ring(expr a,b) = - CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CC(_len_s) CP(_chg_len,_ring_len) + CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_set_len,_ring_len) for i==1 upto b-2:: CB(360 DIV b) endfor CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_bonds(expr s,e,b,c) = - CP(_jp_bond,s) CP(_rot_ang,180) CC(_len_s) - if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CB(60) endfor - ef b==5:: if c==2:: CP(_chg_len,1.25) CB(80) ef c==3:: CP(_chg_len,1.1) CB(78) CB(72) fi - ef b==4:: CP(_chg_len,1.225) CB(105) - fi + CP(_jp_bond,s) CP(_rot_ang,180) + if b==6:: CP(_set_len,1) for i==1 upto c-1:: CB(60) endfor + ef b==5:: if c==2:: CP(_set_len,1.25) CB(80) ef c==3:: CP(_set_len,1.1) CB(78) CB(72) fi + ef b==4:: CP(_set_len,1.225) CB(105) fi CC(_len_e) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_size(expr a,b,c) = - CP(_jp_bond,a) CP(_rot_ang,180) CC(_len_s) CP(_chg_len,c DIV 10) - if b==5:: CB(72-((c-9) MUL 1.5)) CB(72+(c-9)) CB(72+(c-9)) - ef b==6:: CB(60-(c-8)) for i==1 upto 3:: CB(60+((c-8) DIV 2)) endfor - fi + CP(_jp_bond,a) CP(_rot_ang,180) CP(_set_len,c) + if b==5:: CB(72-((10c-9) MUL 1.5)) CB(63+10c) CB(63+10c) + ef b==6:: CB(68-10c) for i==1 upto 3:: CB(60+(5c-4)) endfor fi CC(_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 pY; - if known b:: pcode_cnt[Incr pcode_int]:=0; - if numeric b:: - if (b>=si)and(b<=bd_):: +vardef set_bond(expr a,b) = + pcode_cnt[Incr pcode_int]:=0; + if numeric b:: + if (b>=si)and(b<=bd_):: + if a>=pcode_int_start:: + for i==1 upto pcode_cnt[a]:: + if pcode_x[a][i]==_numeric:: CA(_set_line,b,pcode_y[a][i]) + elseif pcode_x[a][i]==_numeric_inv:: + if b==dl:: CA(_set_line,dr,pcode_y[a][i]) + ef b==dr:: CA(_set_line,dl,pcode_y[a][i]) fi + fi + endfor + else:: CP(_set_adr,a) CP(_set_line,b) + fi + ef (b>=?3)and(b<=Ph2)or(b>=pcode_int_start):: + if numeric a:: if a>=pcode_int_start:: for i==1 upto pcode_cnt[a]:: - if pcode_x[a][i]==_numeric:: CA(_set_line,b,pcode_y[a][i]) - elseif pcode_x[a][i]==_numeric_inv:: - if b==dl:: CA(_set_line,dr,pcode_y[a][i]) - ef b==dr:: CA(_set_line,dl,pcode_y[a][i]) fi + ay:=pcode_y[a][i]; + if pcode_x[a][i]==_numeric:: + if b==Ph1:: fuse_ring(ay,6) DL(-2) DL(-4) + ef b==Ph2:: fuse_ring(ay,6) DL(-1) DL(-3) DL(-5) + else:: fuse_ring(ay,b-?3+3) fi + ef pcode_x[a][i]==_fuse_ext:: + if b==?6:: FR(param_e[ay][1],param_e[ay][2],6,6-param_e[ay][3]) + ef b==?5:: FR(param_e[ay][1],param_e[ay][2],5,5-param_e[ay][3]) + ef b==?4:: FR(param_e[ay][1],param_e[ay][2],4,2) fi fi endfor - else:: CP(_set_adr,a) CP(_set_line,b) - fi - elseif (b>=?3)and(b<=?6[15]):: - if numeric a:: - if a>=pcode_int_start:: - for i==1 upto pcode_cnt[a]:: - pY:=pcode_y[a][i]; - if pcode_x[a][i]==_numeric:: - if b==Ph1:: fuse_ring(pY,6) DL(-2) DL(-4) - ef b==Ph2:: fuse_ring(pY,6) DL(-1) DL(-3) DL(-5) - ef (b>=?5[11])and(b<=?6[15]):: fuse_ring_size(a,pcode_x[b][1],pcode_y[b][1]) - else:: fuse_ring(pY,b-?3+3) - fi - ef pcode_x[a][i]==_fuse_ext:: - if b==?6:: FR(param_e[pY][1],param_e[pY][2],6,6-param_e[pY][3]) - ef b==?5:: FR(param_e[pY][1],param_e[pY][2],5,5-param_e[pY][3]) - ef b==?4:: FR(param_e[pY][1],param_e[pY][2],4,2) - fi - fi - endfor - else:: - if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4) - ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5) - ef (b>=?5[11])and(b<=?6[15]):: fuse_ring_size(a,pcode_x[b][1],pcode_y[b][1]) - else:: fuse_ring(a,b-?3+3) fi - fi - ef pair a:: - if b==?6:: FR(param_e[ypart a][1],param_e[ypart a][2],6,6-param_e[ypart a][3]) - ef b==?5:: FR(param_e[ypart a][1],param_e[ypart a][2],5,5-param_e[ypart a][3]) - ef b==?4:: FR(xpart a,ypart a,4,2) + else:: + if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4) + ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5) + ef b>=pcode_int_start:: + if (pcode_x[b][1]==_set_len)and(pcode_x[b][2]>=?5)and(pcode_x[b][2]<=?6):: + fuse_ring_size(a,pcode_x[b][2]-?3+3,pcode_y[b][1]) fi + else:: fuse_ring(a,b-?3+3) fi fi + ef pair a:: + if b==?6:: FR(param_e[ypart a][1],param_e[ypart a][2],6,6-param_e[ypart a][3]) + ef b==?5:: FR(param_e[ypart a][1],param_e[ypart a][2],5,5-param_e[ypart a][3]) + ef b==?4:: FR(xpart a,ypart a,4,2) fi fi - elseif color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi - pcode_int - fi + else:: message_unknown(block_cnt); + fi + elseif color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi + pcode_int enddef; %------------------------------------------------------------------------------------------------- -vardef change_atom(expr a,b)= - if known b:: pcode_cnt[Incr pcode_int]:=pcnt:=0; - if numeric b:: - if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a) - ef b==NH:: CA(_chg_atom,N,a) if sw_expand==0:: CP(_tmp_line,nl) fi - CC(_group_s) CA(_group_si,H,a) CC(_group_e) - ef b==N?:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,_,a) CC(_group_e) - ef b==N?2:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,!,a) CC(_group_e) - ef b==?O:: CC(_group_s) CA(_group_dm,O,a) CC(_group_e) - ef b==?NH:: CC(_group_s) CA(_group_dm,NH,a) CC(_group_e) - ef b==??:: CP(_tmp_rot, 35) CC(_group_s) CA(_group_si,_,a) CC(_group_e) - CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,_,a) CC(_group_e) - ef b==n_:: CC(_group_s) CP(_set_add,MIS) CP(_chg_add,a) CC(_group_e) - ef b==p_:: CC(_group_s) CP(_set_add,PLS) CP(_chg_add,a) CC(_group_e) - fi - ef pair b:: - CC(_group_s) - if a>=pcode_emb_start:: - for i==1 upto pcode_cnt[a]:: - if pcode_x[a][i]==_numeric:: CA(xpart(b),ypart(b),pcode_y[a][i]) - ef pcode_x[a][i]==_numeric_inv:: - if xpart(b)==_group_wf:: CA(_group_zf,ypart(b),pcode_y[a][i]) - ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),pcode_y[a][i]) fi - else:: CP(pcode_x[a][i],pcode_y[a][i]) - fi - endfor - else:: CA(xpart(b),ypart(b),a) fi - CC(_group_e) - ef color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a) +vardef set_atom(expr a,b)= + pcode_cnt[Incr pcode_int]:=pcnt:=f_type:=0; + if numeric b:: if (b>=?)and(b<=?dm):: bx:=pcode_x[b][1]; by:=pcode_y[b][1]; f_type:=1; fi + ef pair b:: bx:=xpart(b); by:=ypart(b); f_type:=1; + ef color b:: f_type:=2; + fi + if f_type==0:: + if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a) + ef b==NH:: CA(_chg_atom,N,a) if sw_expand==0:: CP(_tmp_line,nl) fi + CC(_group_s) CA(_group_si,H,a) CC(_group_e) + ef b==N?:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e) + ef b==N?2:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,!,a) CC(_group_e) + ef b==?O:: CC(_group_s) CA(_group_dm,O,a) CC(_group_e) + ef b==?NH:: CC(_group_s) CA(_group_dm,NH,a) CC(_group_e) + ef b==??:: CP(_tmp_rot, 35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e) + CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e) + ef b==n_:: CC(_group_s) CP(_set_add,MIS) CP(_chg_add,a) CC(_group_e) + ef b==p_:: CC(_group_s) CP(_set_add,PLS) CP(_chg_add,a) CC(_group_e) + ef b==_nop:: message_unknown(block_cnt); fi - pcode_cnt[pcode_int]:=pcode_cnt[pcode_int]; pcode_int + ef f_type==1:: + CC(_group_s) + if a>=pcode_emb_start:: + for i==1 upto pcode_cnt[a]:: + if pcode_x[a][i]==_numeric:: CA(bx,by,pcode_y[a][i]) + ef pcode_x[a][i]==_numeric_inv:: + if bx==_group_wf:: CA(_group_zf,by,pcode_y[a][i]) + ef bx==_group_zf:: CA(_group_wf,by,pcode_y[a][i]) + fi + else:: CP(pcode_x[a][i],pcode_y[a][i]) + fi + endfor + else:: CA(bx,by,a) fi + CC(_group_e) + ef f_type==2:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a) fi + pcode_cnt[pcode_int]:=pcode_cnt[pcode_int]; pcode_int enddef; %------------------------------------------------------------------------------------------------- -def pcode_add(expr c,p)= pcode_x[pcode_int][Incr pcode_cnt[pcode_int]]:=c; - pcode_y[pcode_int][pcode_cnt[pcode_int]]:=p; +def pcode_add(expr x,y)= pcode_x[pcode_int][Incr pcode_cnt[pcode_int]]:=x; + pcode_y[pcode_int][pcode_cnt[pcode_int]]:=y; enddef; -def pcode_add_adr(expr c,p,a)= +%------------------------------------------------------------------------------------------------- +def pcode_add_adr(expr x,y,a)= if a>=pcode_emb_start:: for i==1 upto pcode_cnt[a]:: - if pcode_x[a][i]==_numeric:: pcode_add(_set_adr,pcode_y[a][i]) pcode_add(c,p) + if pcode_x[a][i]==_numeric:: pcode_add(_set_adr,pcode_y[a][i]) pcode_add(x,y) else:: pcode_add(pcode_x[a][i],pcode_y[a][i]) fi endfor - else:: pcode_add(_set_adr,a) pcode_add(c,p) + else:: pcode_add(_set_adr,a) pcode_add(x,y) fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -625,9 +623,9 @@ enddef; %================================================================================================= def drawm(text t)= begingroup - save f_bra,temp_strA,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos, - tpos,f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA, - group_num,markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe, + save f_bra,temp_strA,len_e_T,len_ee_T,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,tpos, + f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col, + knownA,markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe, group_par,group_cnt,group_com,colorA,colorB,aW,aH,fW,fH,hW,hW,hH,qH,fP,hP,ww,aw,ap,am, Ls,Le,pA,zA,zL; numeric group_com[][],group_par[][],group_cnt[],colorA[],colorB[]; @@ -641,7 +639,8 @@ def drawm(text t)= %=============================================================================================== read_mcf(0)(t,(_com,_term)); proc_bond_atom(0)(1); - if (group_num>0)and(not scan_bit(sw_abbreviate,Group)): expand_group(1); fi + backboneA:=cntA; backboneB:=cntB; + if (group_num>0)and(not scan_bit(sw_omit,Group)): expand_group(1); fi %-scaling--------------------------------------------------------------------------------------- if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling; elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling; @@ -654,10 +653,13 @@ def drawm(text t)= 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:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht; fi + else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht; + fi else: if xpart(msize)>1: factor:=xpart(msize)/mol_wd; - else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd; fi fi + else: factor:=((fig_wd-2xpart(fmargin))*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 @@ -685,27 +687,25 @@ def drawm(text t)= 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): - defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale; - if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi - erase fill unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2)); - draw unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2)) wpcs 0.1; - label(decimal(i),posA[i]); - fi + if scan_bit(sw_numbering,All): numbering_end:=cntA; else: numbering_end:=backboneA; fi + for i=1 upto numbering_end: + defaultscale:=.2blen/defaultsize; nH:=1.2defaultsize*defaultscale; + if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi + erase fill fullcircle xscaled 1.1nW yscaled 1.1nH shifted posA[i] wpcs 0.1; + draw fullcircle xscaled 1.1nW yscaled 1.1nH shifted posA[i] wpcs 0.1; + if numberfont="draw": draw_number(i,posA[i]); else: label(decimal(i),posA[i]); fi endfor fi %-bond numbering------------------------------------------------------------------------------ if scan_bit(sw_numbering,Bond): - for i=1 upto cntB: - if (i>=numbering_start)and(i<=numbering_end): - defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale; - if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi - nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]]; - erase fill unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)); - draw unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)) wpcs 0.1; - label(decimal(i),tpos); - fi + if scan_bit(sw_numbering,All): numbering_end:=cntB; else: numbering_end:=backboneB; fi + for i=1 upto numbering_end: + defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale; + if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi + nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]]; + erase fill unitsquare xscaled nW yscaled 1.05nH shifted (tpos-(nW/2,1.05nH/2)); + draw unitsquare xscaled nW yscaled 1.05nH shifted (tpos-(nW/2,1.05nH/2)) wpcs 0.1; + if numberfont="draw": draw_number(i,tpos); else: label(decimal(i),tpos); fi endfor fi %--------------------------------------------------------------------------------------------- @@ -718,7 +718,7 @@ def drawm(text t)= mol_pic[cntM]:=currentpicture; clearit; fi - if sw_output>=Calc: proc_calc(0); fi + proc_calc(0); endgroup; enddef; %------------------------------------------------------------------------------------------------- @@ -757,7 +757,7 @@ def proc_scaling= if strA[i]<>0: nU:=nD:=nP:=nL:=nR:=0; for j=1 upto length(str_tbl[strA[i]]): - tempc:=subc(j,str_tbl[strA[i]]); + tempc:=substring(j-1,j) of str_tbl[strA[i]]; if tempc="^": nU:=.5atom_wd; ef tempc="_": nD:=.5atom_wd; ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)]; fi @@ -776,8 +776,7 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_bond_atom(expr a)(expr n)= f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=temp_strA:=f_at:=0; - bondL:=rate_cr; lenT:=rate_cr; sB[0]:=0; eB[0]:=1; lineT:=si; - addAT:=markA:=markB:=saveA:=saveB:=0; + addAT:=markA:=markB:=saveA:=saveB:=sB[0]:=0; bondL:=rate_cr; lenT:=rate_cr; eB[0]:=1; lineT:=si; %----------------------------------------------------------------------------------------------- for i=n upto pcode_cnt[a]: pX:=pcode_x[a][i]; pY:=pcode_y[a][i]; if pX=_mk_bond: if (pY=0)and(rotT<>0): rotT:=0; fi add_atom(0); @@ -786,12 +785,13 @@ def proc_bond_atom(expr a)(expr n)= ef pY=_rest: markA:=saveA; markB:=saveB; ef pY=_moff: markA:=markB:=0; ef pY=_term: termA; - ef pY=_len_s: temp_lenE:=bondL; ef pY=_len_e: bondL:=temp_lenE; - ef pY=_len_ss: temp_lenF:=bondL; ef pY=_len_ee: bondL:=temp_lenF; + ef pY=_len_s: len_e_T:=bondL; ef pY=_len_e: bondL:=len_e_T; + ef pY=_len_ss: len_ee_T:=bondL; ef pY=_len_ee: bondL:=len_ee_T; ef pY=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi if lenT<>rate_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi - ef pY=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; - lineT:=si; lenT:=rate_cr; fi + ef pY=_group_e: f_at:=f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; + lineT:=si; lenT:=rate_cr; + fi ef pX=_set_atom: temp_strA:=pY; ef pX=_group_si: add_group(pY); ef pX=_group_dm: lineT:=dm; add_group(pY); @@ -802,11 +802,13 @@ def proc_bond_atom(expr a)(expr n)= ef pX=_jp_absA: sB[cntB+1]:=pY; f_bra:=1; temp_cntB:=cntB; ef pX=_chg_atom: strA[getA(adrT)]:=pcode_y[pY][1]; ef pX=_chg_len: if pY=_ring_len: bondL:=ringL; else: bondL:=pY; fi - ef pX=_chg_slen: temp_lenE:=bondL; if pY=_ring_len: bondL:=ringL; else: bondL:=pY; fi + ef pX=_set_len: len_e_T:=bondL; if pY=_ring_len: bondL:=ringL; else: bondL:=pY; fi ef pX=_get_len: if pY=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi ef pY=_ring_len: - if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi - else: ringL:=lenB[getB(pY)]; fi + if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi + fi + else: ringL:=lenB[getB(pY)]; + fi ef pX=_tmp_len: lenT:=pY; ef pX=_set_line: lineB[getB(adrT)]:=pY; ef pX=_tmp_line: lineT:=pY; @@ -826,8 +828,8 @@ def proc_bond_atom(expr a)(expr n)= enddef; %------------------------------------------------------------------------------------------------- def add_group(expr n)= - if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi - group_cnt[incr group_num]:=0; store_group(_jp_absA,nE) + if f_at=1: nA:=getA(adrT); check_adrA(nA); else: nA:=cntA+1; fi + group_cnt[incr group_num]:=0; store_group(_jp_absA,nA) store_group(_com,_mark) store_group(_com,_len_s) if lineT<>nb: store_group(_tmp_line,lineT) fi @@ -858,7 +860,8 @@ def add_atom(expr n)= if f_bra=0: strA[incr cntA]:=temp_strA; sB[cntB]:=cntA; addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0; if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi - else: f_bra:=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; %------------------------------------------------------------------------------------------------- @@ -867,9 +870,8 @@ def check_adrA(expr n)= def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_skeleton(expr n)= - 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); + markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; + angA[0]:=angB[0]:=angX[0]:=0; lineT:=si; angT:=mangle; posA[0]:=posBs:=posBe:=(0,0); %----------------------------------------------------------------------------------------------- for i=1 upto pcode_cnt[n]: pX:=pcode_x[n][i]; pY:=pcode_y[n][i]; if pX=_mk_bond: if (pY=0)and(rotT<>0):pY:=rotT; rotT:=0; fi add_bond(pY,1); @@ -903,23 +905,27 @@ def add_bond(expr n,f)= cntB:=cntB+1; if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi if f=1: - if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT); + if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,1.12atom_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 + 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>=pcode_emb_start: pcode_y[envB][cntB-temp_cntB] - 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 + if f_bra=1: 0 + else: + if cntB=0: angT:=(angT-180) mod 360; 180 + else: if envB>=pcode_emb_start: pcode_y[envB][cntB-temp_cntB] + 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 fi enddef; %------------------------------------------------------------------------------------------------- @@ -941,19 +947,25 @@ enddef; def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- vardef glu_atom(expr n)= - if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)+++nF else: 0 fi + save squ_a,hwd,glu_n; + if strA[n]<>0: + squ_a:=angT mod 90; hwd:=0.5atom_wd; glu_n:=(iif(squ_a<45,sind squ_a,cosd squ_a)*hwd)+++hwd; + glu_n + else: 0 + fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_atom(expr n)= if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi - temps:=str_tbl[strA[n]]; slen:=length(temps); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n]; + atom_s:=str_tbl[strA[n]]; slen:=length(atom_s); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n]; if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi for i=1 upto slen: - if nC=0: tempc:=subc(i,temps); + if nC=0: tempc:=substring(i-1,i) of atom_s; if (sdir=-1)and(tempc="{"): - nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j+1,temps)="}"; endfor + nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif substring(j,j+1) of atom_s="}"; endfor fi - else: nC:=nC-1; tempc:=subc(nD+nC,temps); fi + else: nC:=nC-1; tempc:=substring(nD+nC-1,nD+nC) of atom_s; + fi if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0)); ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0)); ef (tempc<>"{")and(tempc<>"}"): @@ -973,6 +985,18 @@ def draw_atom(expr n)= fi if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi enddef; +%------------------------------------------------------------------------------------------------- +def draw_number(expr n,p)= + begingroup + save atom_wd,bond_pen_wd,slen,spos; + pair spos; + atom_wd:=.18blen; bond_pen_wd:=.012blen; temps:=decimal(n); slen:=length(temps); spos:=p; + for i=1 upto slen: + if i=1: spos:=spos-(slen*.35atom_wd-.35atom_wd,0); else: spos:=spos+(0.73atom_wd,0); fi + draw_char(substring(i-1,i) of temps,spos); + endfor + endgroup +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_bond(expr n)= nL:=lineB[n]; angL:=angB[n]; nS:=sB[n]; nE:=eB[n]; f_col:=0; @@ -982,12 +1006,13 @@ def draw_bond(expr n)= Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9); ef strA[nS]=0: Ls:=posA[nS]; Le:=zL ISP frameA[nE]; pA:=(.15,1); ef strA[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE]; pA:=(0,.85); - else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1); fi + else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1); + fi zA:=Ls--Le; lenL:=length(Le-Ls); %----------------------------------------------------------------------------------------------- if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1;fi fi pickup pencircle scaled bond_pen_wd; - if (nL=si)or(scan_bit(sw_abbreviate,Bond)): draw zA; + if (nL=si)or(scan_bit(sw_omit,Bond)): draw zA; ef nL=dl: draw zA; draw sfrt(subpath pA of zA,bondgap,ap); ef nL=dr: draw zA; draw sfrt(subpath pA of zA,bondgap,am); ef nL=dm: draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am); @@ -1042,25 +1067,30 @@ def draw_bond(expr n)= ef nL=arc_ltr: draw posA[nS]+(0,iif(strA[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(strA[nE]=0,0,.6aw)); - %---------------------------------------------------------------------------------------------- fi if f_col=1: drawoptions(); fi enddef; %------------------------------------------------------------------------------------------------ -def wz_put(expr a,b,c)= nB:=round(lenL/hash_gap); - for i=1 upto nB: nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi +def wz_put(expr a,b,c)= + nB:=round(lenL/hash_gap); + for i=1 upto nB: + nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle; endfor enddef; %------------------------------------------------------------------------------------------------ -def bz_put(expr a,b,c,d)= nB:=round(lenL/hash_gap); - for i=0 upto nB-1: nA:=i/nB; nD:=nA+ratio_hash_black/nB; +def bz_put(expr a,b,c,d)= + nB:=round(lenL/hash_gap); + for i=0 upto nB-1: + nA:=i/nB; nD:=nA+ratio_hash_black/nB; fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle; endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def char_size_set(expr w,h)(expr s)= - for j=1 upto length(s): nN:=ASCII(subc(j,s)); tbl_char_wd[nN]:=w; tbl_char_ht[nN]:=h; endfor + for j=1 upto length(s): + nA:=ASCII(substring(j-1,j) of s); tbl_char_wd[nA]:=w; tbl_char_ht[nA]:=h; + endfor enddef; %------------------------------------------------------------------------------------------------- char_size_set( 1, 1)("CGHMNOQW"); @@ -1099,7 +1129,7 @@ def draw_char(expr s,p)= aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom); aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom); cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom)); - fP:=bond_pen_wd*ratio_char_bond; + fP:=atom_wd*ratio_char_atom; hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4; %----------------------------------------------------------------------------------------------- pickup pencircle scaled fP; @@ -1108,12 +1138,13 @@ def draw_char(expr s,p)= ef s="O": dw circ_O; ef s="N": dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0); ef s="S": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); - ef s="F": dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r; + ef s="F": dwh Z_q--Z_u; dwh (.1hP,.48aH)--(fW-hP,.48aH); dwv Z_b--Z_r; ef s="P": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH); ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z; ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a; - ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.98)circ_Oh shifted (0,hH-hP); dwh (.3aW,hH)--Z_y; + ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.95)circ_Oh shifted (0,hH-hP); + dwh (.3aW,hH)--(.7aW,hH); ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP); ef s="-": dwh Z_m--Z_o; ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o; @@ -1165,8 +1196,8 @@ def draw_char(expr s,p)= ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d; ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle; ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP); - ef s="5": dwh Z_q--Z_u; dwv Z_r--(hP,.55fH); - cdw (qP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH); + ef s="5": dwh Z_q--Z_u-(hP,0); dwv Z_r--(hP,.55fH); + cdw (qP,.25aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH); ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f; ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0); ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle; @@ -1175,29 +1206,37 @@ def draw_char(expr s,p)= fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def warning_bond(expr a)= +def warn_valence(expr a)= if addA[a]=0: - warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); + warning_s[incr warning_cnt]:="!Strange valence "&str_tbl[strA[a]]&"(A"&decimal(a)&") has"& + fdr(2)(bond_cntA)&" bonds"; + message "["&decimal(fig_num)&"]"&warning_s[warning_cnt]; message ""; fi enddef; %------------------------------------------------------------------------------------------------- vardef erase_char(expr s)= - sS:=""; - if (length(s)>=4)and(s<>"COOH"): - for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+")=0: sS:=sS&sC; fi endfor sS + temps:=""; nA:=length(s); + if (nA>=4)and(s<>"COOH"): + for i=1 upto nA: + tempc:=substring(i-1,i) of s; + if scan_c(tempc,"{}_^+")=0: temps:=temps&tempc; fi + endfor + temps else: s fi enddef; %------------------------------------------------------------------------------------------------- -vardef forbidden_to_underbar(expr t)= sS:=""; - for i=1 upto length(t): - sC:=subc(i,t); if scan_c(sC,forbiddens)>0: sS:=sS&"_"; else: sS:=sS&sC; fi +vardef forbidden_to_underbar(expr s)= + temps:=""; nA:=length(s); + for i=1 upto nA: + tempc:=substring(i-1,i) of s; + if scan_c(tempc,forbiddens)>0: temps:=temps&"_"; else: temps:=temps&tempc; fi endfor - sS + temps enddef; %================================================================================================= def proc_calc(expr n)= - MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=pcode_emb_start; + MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nA:=pcode_emb_start; for i=1 upto tbl_atom_end: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=bond_cntA:=0; nS:=strA[i]; @@ -1206,23 +1245,23 @@ def proc_calc(expr n)= if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi endfor Bcnt[i]:=bond_cntA; - if ((nS=0)or(nS=(C-nE)))and(bond_cntA<4): + if ((nS=0)or(nS=(C-nA)))and(bond_cntA<4): hideH[i]:=4-bond_cntA; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0; fi - if nS=0: if bond_cntA>4: warning_bond(i) fi - ef nS=(O-nE): if bond_cntA<>2: warning_bond(i) fi - ef nS=(N-nE): if (bond_cntA<>3)and(bond_cntA<>5): warning_bond(i) fi - ef nS=(S-nE): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warning_bond(i) fi - ef nS=(H-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(OH-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(COOH-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(NH2-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(CN-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(P-nE): if bond_cntA<>5: warning_bond(i) fi - ef nS=(C-nE): if bond_cntA>4: warning_bond(i) fi - ef nS=(F-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(Cl-nE): if bond_cntA<>1: warning_bond(i) fi - ef nS=(Br-nE): if bond_cntA<>1: warning_bond(i) fi + if nS=0: if bond_cntA>4: warn_valence(i) fi + ef nS=(O-nA): if bond_cntA<>2: warn_valence(i) fi + ef nS=(N-nA): if (bond_cntA<>3)and(bond_cntA<>5): warn_valence(i) fi + ef nS=(S-nA): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warn_valence(i) fi + ef nS=(H-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(OH-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(COOH-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(NH2-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(CN-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(P-nA): if bond_cntA<>5: warn_valence(i) fi + ef nS=(C-nA): if bond_cntA>4: warn_valence(i) fi + ef nS=(F-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(Cl-nA): if bond_cntA<>1: warn_valence(i) fi + ef nS=(Br-nA): if bond_cntA<>1: warn_valence(i) fi fi for j=1 upto tbl_group_end: if str_tbl[nS]=tbl_atom_str[j]: @@ -1237,7 +1276,7 @@ def proc_calc(expr n)= fi exitif knownA=1; endfor - if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi + if knownA=0: message " Unknown Str("&str_tbl[strA[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 @@ -1251,56 +1290,58 @@ def proc_calc(expr n)= enddef; %================================================================================================= def proc_report_out= + block_cnt_s:=split_str(mc,",")(block_s); file_output:=jobname&"-report.txt"; - printf "==========================================================================="; - printf " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">"; - printf "---------------------------------------------------------------------------"; - for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor - printf "---------------------------------------------------------------------------"; - printf " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Block"& - "["&decimal(block_cnt+1)&"]"&",Code pair["&decimal(pcode_cnt[0])& - "],Warning["&decimal(warning_cnt)&"]"; - printf "---------------------------------------------------------------------------"; - printf "" for i=EQU,CLN,QES,AMK,AMP,HSH,GTN,BAR,QUT,TLD,HAT,BQT,LTN: - if tbl_asc[i]>=1: &" "&char(i)&"["&decimal(tbl_asc[i])&"]" fi - endfor ; - printf "---------------------------------------------------------------------------"; - printf " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"& + puts "==========================================================================="; + puts " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">"; + puts "---------------------------------------------------------------------------"; + puts " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Block"& + "["&decimal(block_cnt_s)&"]"&",BackboneA["&decimal(backboneA)&"]"& + ",BackboneB["&decimal(backboneB)&"]"&",Group["&decimal(group_num)&"]"; + puts "---------------------------------------------------------------------------"; + for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor + puts "---------------------------------------------------------------------------"; + for i=1 upto block_cnt_s: puts "["&fdl(3)(i)&"] "&block_s[i]; endfor + puts "- unknown and warning -----------------------------------------------------"; + for i=1 upto unknown_cnt: puts unknown_s[i]; endfor + for i=1 upto warning_cnt: puts warning_s[i]; endfor + puts "---------------------------------------------------------------------------"; + puts " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"& " Shift x["& fdr(8)(minX)&"],Shift y["&fdr(8)(minY)&"]"; - printf " Bond length["&fdr(8)(blen)&"],Atom size["&fdr(8)(atom_wd)&"]"; - printf "---------------------------------------------------------------------------"; - printf " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)& + puts " Bond length["&fdr(8)(blen)&"],Atom size["&fdr(8)(atom_wd)&"]"; + puts "---------------------------------------------------------------------------"; + puts " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)& "],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]"; - printf "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>"; + puts "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>"; for i=1 upto cntA: - printf " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))& + puts " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))& " ("&fdr(10)(round(xpart(posA[i])/blen))&" , "& fdr(10)(round(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 )>"; + puts "---------------------------------------------------------------------------"; + puts "< 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])& + puts " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])& " ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))& " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")"; endfor - printf "---------------------------------------------------------------------------"; - printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; + puts "---------------------------------------------------------------------------"; + puts "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; for i=1 upto tbl_atom_max: if sumA[i]>=1: - printf " "&fsl(5)(erase_char(tbl_atom_str[i]))& + puts " "&fsl(5)(erase_char(tbl_atom_str[i]))& "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(8)(sumA[i]) &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi endfor - printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]"; - printf "---------------------------------------------------------------------------"; - printf " Weight Calc: "&mw if MW<>"-": &" - Input: "&MW&" = "&fdr(9)(MW_n-scantokens(MW)) fi; - printf " Fomula Calc: "&fm if FM<>"-": &" "&iif(fm=FM,"=","<>")&" Input: "&FM fi; - printf "==========================================================================="; + puts " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]"; + puts "---------------------------------------------------------------------------"; + puts " Weight Calc: "&mw if MW<>"-": &" - Input: "&MW&" = "&fdr(9)(MW_n-scantokens(MW)) fi; + puts " Fomula Calc: "&fm if FM<>"-": &" "&iif(fm=FM,"=","<>")&" Data: "&FM fi; + puts "==========================================================================="; enddef; %================================================================================================= def proc_mol_out(expr n)= @@ -1308,54 +1349,54 @@ def proc_mol_out(expr n)= file_output:="m"&fit_zero(fig_num)&"-"&EN_&".mol"; %-V2000--------------------------------------------------------------------------------------- if n=2000: - printf ""; printf " -MCFtoMOL- "&fsl(20)(EN); printf ""; - printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; + puts ""; puts " -MCFtoMOL- "&fsl(20)(EN); puts ""; + puts 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)&" "& + puts fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "& fsl(2)(erase_char(str_tbl[strA[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]))& + if lineB[i]<>0: puts 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"; + puts "M END"; %-V3000--------------------------------------------------------------------------------------- elseif n=3000: - printf ""; printf " -MCFtoMOL- "&fsl(20)(EN); printf ""; - printf " 0 0 0 0 0 0 0 0 0 0 0 V3000"; - printf "M V30 BEGIN CTAB"; - printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0"; - printf "M V30 BEGIN ATOM"; + puts ""; puts " -MCFtoMOL- "&fsl(20)(EN); puts ""; + puts " 0 0 0 0 0 0 0 0 0 0 0 V3000"; + puts "M V30 BEGIN CTAB"; + puts "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0"; + puts "M V30 BEGIN ATOM"; for i=1 upto cntA: - printf "M V30 "&decimal(i)&" "&erase_char(str_tbl[strA[i]])&" "& + puts "M V30 "&decimal(i)&" "&erase_char(str_tbl[strA[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"; + puts "M V30 END ATOM"; puts "M V30 BEGIN BOND"; for i=1 upto cntB: if lineB[i]<>0: - printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))& + puts "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 + puts "M V30 END BOND"; puts "M V30 END CTAB"; puts "M END"; fi enddef; %================================================================================================= def proc_mc_out= file_output:="temp-mc.aux"; if mc_length<100: - nN:=split_str(mc,",")(arg_s); nA:=0; temps:=""; - for i=1 upto nN: - if i=nN: temps:=temps&arg_s[i]; printf temps; - ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; printf temps&arg_s[i]&","; temps:=""; + nB:=split_str(mc,",")(arg_s); nA:=0; temps:=""; + for i=1 upto nB: + if i=nB: temps:=temps&arg_s[i]; puts temps; + ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; puts temps&arg_s[i]&","; temps:=""; else: temps:=temps&arg_s[i]&","; fi endfor - else: for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor + else: for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi - printf EOF; + puts EOF; enddef; %================================================================================================= vardef fit_zero(expr n)= if n<=9: "00" ef n<=99: "0" else: "" fi &decimal(n) enddef; @@ -1416,7 +1457,13 @@ def define_atom_group_parts= NO_ATOM:=`("",0,0); tbl_atom_end:=tbl_cnt; %----------------------------------------------------------------------------------------------- - if sw_expand=0: + !:=!1:='((_mk_bond,_arrange_ang)); + if sw_expand=1: + CH3:='(/H,/H^60,/H^-60); NH:='(N,/H); NH2:='(N,/H^60,/H^-60); NO2:='(N,//O^60,//O^-60); + OH:='(O,!,H); NO:='(N,//O); CONH2:='(//O,!,NH2); SH:='(S,!,H); SO2H:='(S,//O^60,/OH^-60); + SO3H:='(S,/OH,//O^60,//O^-60); CHO:='(//O^-60,/H^60); COOH:='(//O^-60,/OH^60); CN:='(!~tm,N); + ONa:='(O,!,Na); SO3Na:='(S,/ONa,//O^60,//O^-60); + else: CH3:=``("C{H_3_}")(C,H,H,H); CH2:=``("C{H_3_}")(C,H,H); CN:=``("CN")(C,N); OH:=``("OH")(O,H); COOH:=``("COOH")(C,O,O,H); COONa:=``("COO{Na}")(C,O,O,Na); CHO:=``("CHO")(C,H,O); NO:=``("NO")(N,O); NO2:=``("N{O_2_}")(N,O,O); NH2:=``("N{H_2_}")(N,H,H); @@ -1426,38 +1473,29 @@ def define_atom_group_parts= %----------------------------------------------------------------------------------------------- tbl_group_end:=tbl_cnt; pcode_atm_end:=pcode_num; ?:='((_group_si,NO_ATOM)); ?wf:=?w:='((_group_wf,NO_ATOM)); ?zf:=?z:='((_group_zf,NO_ATOM)); - ?O:='((_group_dm,O)); NH:='(N,/H~nl); ?NH:='((_group_dm,NH)); + ?dm:=?d:='((_group_dm,NO_ATOM)); ?O:='((_group_dm,O)); ?S:='((_group_dm,S)); NH:='(N,/H~nl); + ?NH:='((_group_dm,NH)); %----------------------------------------------------------------------------------------------- ?H:='(/H); ?F:='(/F); ?Cl:='(/Cl); ?OH:='(/OH); ?OH:='(/COOH); ?NH2:='(/NH2); 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=5,6: for j=11 upto 15: ?[i][j]:='((i,j)); endfor endfor %----------------------------------------------------------------------------------------------- - !:=!1:='((_mk_bond,_arrange_ang)); !db:=!d:='(!~db); !tm:=!t:='(!~tm); !wf:=!w:='(!~wf); - !zf:=!z:='(!~zf); !wb:='(!~wb); !zb:='(!~zb); !dl:='(!~dl); !dr:='(!~dr); !dm:='(!~dm); + !db:=!d:='(!~db); !tm:=!t:='(!~tm); !wf:=!w:='(!~wf); !zf:=!z:='(!~zf); !wb:='(!~wb); + !zb:='(!~zb); !dl:='(!~dl); !dr:='(!~dr); !dm:='(!~dm); for i==2 upto 20: ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee)); endfor - ?!:='(/_,!); ?!d:='(/_,!d); ?!2:='(/_,!2); ??!:='(/_,/_^60,60); ??:='(/_^35,/_^-35); - !?:='(!,/_); !?!:='(!?,!); !??!:='(!,??,!); ?2:='(/!); !?2:='(!,?2); ?2!:='(?2,!); + ?!:='(?,!); ?!d:='(?,!d); ?!2:='(?,!2); ??!:='(?,?^60,60); ??:='(?^35,?^-35); + !?:='(!,?); !?!:='(!?,!); !??!:='(!,??,!); ?2:='(/!); !?2:='(!,?2); ?2!:='(?2,!); n_:='((_set_add,MIS)); p_:='((_set_add,PLS)); - zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv); mark_adress:='((_com,_mark)); reset_adress:='((_com,_moff)); reset_length:='((_com,_len_e)); %----------------------------------------------------------------------------------------------- - if sw_expand=1: - CH3:='(/H,/H^60,/H^-60); NH:='(N,/H); NH2:='(N,/H^60,/H^-60); NO2:='(N,//O^60,//O^-60); - OH:='(O,!,H); NO:='(N,//O); CONH2:='(//O,!,NH2); SH:='(S,!,H); SO2H:='(S,//O^60,/OH^-60); - SO3H:='(S,/OH,//O^60,//O^-60); CHO:='(//O^-60,/H^60); COOH:='(//O^-60,/OH^60); CN:='(!~tm,N); - ONa:='(O,!,Na); SO3Na:='(S,/ONa,//O^60,//O^-60); - fi - %----------------------------------------------------------------------------------------------- - ?F!F:='(/F,60,F); ?Cl!Cl:='(/Cl,60,Cl); ?Br!Br:='(/Br,60,Br); ?F?F!F:='(/F,/F^60,60,F); + ?F!F:='(/F,60,F); ?F?F!F:='(/F,/F^60,60,F); ?Br!Br:='(/Br,60,Br); ?Cl!Cl:='(/Cl,60,Cl); ?Cl?Cl!Cl:='(/Cl,/Cl^60,60,Cl); %----------------------------------------------------------------------------------------------- - N!:='(N,!); N?:='(N,/_); N!2:='(N,!3); N!2:='(N,!3); !N:='(!,N); - N?!:='(N,?!); N?2:='(N,?2); N?2!:='(N?2,!); N?!2:='(N,?!2); + N!:='(N,!); N?:='(N,?); N!2:='(N,!3); N!2:='(N,!3); !N:='(!,N); N?!:='(N,?!); N?2:='(N,?2); S?O:='(S,?O); S?O!:='(S?O,!); ?O?O:='(?O^-35,?O^35); S?O?O:='(S,?O?O); S?O?O!:='(S?O?O,!); O!:='(O,!); O!2:='(O,!2); O!3:='(O,!3); S!:='(S,!); S!2:='(S,!2); S!3:='(S,!3); %----------------------------------------------------------------------------------------------- @@ -1465,10 +1503,8 @@ def define_atom_group_parts= NH!:='(NH,!); NH!2:='(NH,!2); !NH:='(!,NH); !NH!:='(!,NH!); %----------------------------------------------------------------------------------------------- !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !S?O:='(!,S?O); !O:='(!,O); !dO:='(!d,O); - !O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3); !S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3); + !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !O!:='(!,O!); !S!:='(!,S!); !COOH:='(!,COOH); ?COOH:='(/COOH); !CH3:='(!,CH3); !CN:='(!,CN); !CHO:='(!,CHO); !NO2:='(!,NO2); - !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !?F!F:='(!,?F!F); !?Cl!Cl:='(!,?Cl!Cl); - !?F?F!F:='(!,?F?F!F); !?Cl?Cl!Cl:='(!,?Cl?Cl!Cl); !?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph); !?OH:='(!,?OH); ?OH!:='(?OH,!); %----------------------------------------------------------------------------------------------- @@ -1488,25 +1524,27 @@ message "pcode_emb =" & decimal(pcode_emb_start) &" => " & decimal(pcode_num) & message "pcode_emi =" & decimal(pcode_emi_start) &" => " & decimal(pcode_int); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% vardef checkm(expr s)= - save mc_char,mc_adr,mc_asc,char_cnt,lens,f_depth; - string err_type[]; + save mc_char,mc_adr,mc_asc,err_type,char_cnt,lens,f_exit; numeric mc_char[],mc_asc[],mc_adr[]; - err_cnt:=char_cnt:=block_cnt:=f_depth:=0; nA:=1; lens:=length(s); - err_type[0]:="no mc-row "; err_type[1]:="mismatch () "; err_type[2]:="mismatch {} "; - err_type[3]:="mismatch [] "; err_type[4]:="missing arg "; err_type[5]:="extra arg "; + %--------------------------------------------------------------------------------------------- + string err_type[]; + err_cnt:=char_cnt:=0; nA:=1; lens:=length(s); + err_type[0]:="Error no mc-row "; err_type[1]:="Error mismatch ()"; + err_type[2]:="Error mismatch {}"; err_type[4]:="Error missing arg"; + err_type[5]:="Error extra arg "; %--------------------------------------------------------------------------------------------- if mc_row>=1: for i=1 upto 128: tbl_asc[i]:=0; endfor - for i=1 upto lens: mc_char[i]:=ASCII(subc(i,s)); endfor + for i=1 upto lens: mc_char[i]:=ASCII(substring(i-1,i) of s); endfor forever: - temps:=substring (nA-1,nA) of s; - if (temps<>",")and(temps<>" "): nF:=0; - for j=1 upto rw_cnt: nC:=lenw[j]-1; + tempc:=substring (nA-1,nA) of s; + if (tempc<>",")and(tempc<>" "): f_exit:=0; + for j=1 upto rw_cnt: + nC:=lenw[j]-1; if substring (nA-1,nA+nC) of s=rw[j]: - for k=1 upto nC: mc_char[nA]:=j; mc_char[nA+k]:=BLK; endfor - nF:=1; nA:=nA+nC; + for k=1 upto nC: mc_char[nA]:=j; mc_char[nA+k]:=BLK; endfor nA:=nA+nC; f_exit:=1; fi - exitif nF=1; + exitif f_exit=1; endfor fi nA:=nA+1; exitif nA>=lens; @@ -1518,21 +1556,19 @@ vardef checkm(expr s)= %-- argument check ------------------------------------------------------------------------- for i=1 upto char_cnt: nA:=mc_asc[i-1]; nB:=mc_asc[i]; nC:=mc_asc[i+1]; tbl_asc[nB]:=tbl_asc[nB]+1; - if nB=CMA: if f_depth=0: block_cnt:=block_cnt+1; fi - ef (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN): % =,:,^,`,~,> - if (nA=CMA)or(nC=CMA): proc_err(4,i) fi - ef (nB=AMK)or(nB=AMP)or(nB=GTN)or(nB=HSH): % @,&,<,# - if nA<>CMA: proc_err(5,nB) fi if nC=CMA: proc_err(4,i) fi - ef (nB=SLS)or((nB>=7)and(nB<=11)): % /,*/*,//,/*,*/,** - if (nA<>CMA)and(nA<>CLN)and(nA<>PRS): proc_err(5,i) fi - if (nC=CMA): proc_err(4,i) fi + if (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN)or(nB=QUT): % =,:,^,`,~,>,' + if (nA=CMA)or(nC=CMA)or(nA=QUT)or(nC=QUT): proc_err(4,i) fi + ef (nB=AMK)or(nB=AMP)or(nB=GTN): % @,&,<,$ + if nA<>CMA: proc_err(5,nB) fi if (nC=CMA)or(nC=QUT): proc_err(4,i) fi + ef (nB=SLS)or((nB>=1)and(nB<=5)): + if (nA<>CMA)and(nA<>CLN)and(nA<>PRS): proc_err(5,i) fi % /,*/*,//,/*,*/,** + if (nC=CMA)or(nC=QUT): proc_err(4,i) fi + ef nB=DOL: if (nC=QUT)or(nC=CMA): proc_err(4,i) fi fi - if (nB=PRS)or(nB=BRS): f_depth:=f_depth+1; ef (nB=PRE)or(nB=BRE): f_depth:=f_depth-1; fi endfor %-- brackets balance check ----------------------------------------------------------------- if tbl_asc[PRS]<>tbl_asc[PRE]: proc_err(1,0) fi % mismatch () if tbl_asc[BRS]<>tbl_asc[BRE]: proc_err(2,0) fi % mismatch {} - if tbl_asc[BKS]<>tbl_asc[BKE]: proc_err(3,0) fi % mismatch [] else: proc_err(0,0) fi %--------------------------------------------------------------------------------------------- %%%%%%% err_cnt>0: readstring; @@ -1541,26 +1577,25 @@ enddef; %------------------------------------------------------------------------------------------------- def proc_err(expr e,n)= err_cnt:=err_cnt+1; - message "["&decimal(fig_num)&"]:"&err_type[e] + message "["&decimal(fig_num)&"]#"&err_type[e] if n>=1: &"("&fdr(3)(n)&") "&substring(mc_adr[n]-2,mc_adr[n]+3) of mc fi ; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def savem(expr s)= file_output:=s; - for i=1 upto ucount: for j=1 upto unit_lines[i]: printf row[i][j]; endfor endfor + for i=1 upto ucount: for j=1 upto unit_lines[i]: puts row[i][j]; endfor endfor closefrom file_output; enddef; %------------------------------------------------------------------------------------------------- def loadm(text s)= begingroup - save f_mcf,f_line,lines,unit_cnt,row_s,row_cnt,semic_cnt,info_cnt,order,min_n,max_n,firstc, - sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,lib_unit_cnt, - at_colon,at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sS,sT,sort_oder, - tag_s,val_s; - string row_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_var[],sign_s[],sV,sS,sT,firstc, - tag_s[][],val_s[][]; + save f_mcf,lines,unit_cnt,row_s,row_cnt,info_cnt,order,min_n,max_n,sign_at,sign_n,tag_s, + val_s,filter_n,filter_tag,filter_val,filter_sign,filter_cnt,filter_p,lib_unit_cnt,at_colon, + at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sT,sort_oder; + string row_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_val[],sign_s[],tag_s[][],val_s[][], + sV,sT; numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[]; - lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1; + lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1; file_input:=default_library; sign_s1:="="; sign_s2:="<>"; sign_s3:="<"; sign_s4:=">"; sign_s5:="<="; sign_s6:=">="; %----------------------------------------------------------------------------------------------- @@ -1571,27 +1606,36 @@ def loadm(text s)= 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 + 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 - sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list; + 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 + sT:=substring(0,sign_at-at_n) of list; + sV:=substring(sign_at,length(list)) of list; %--------------------------------------------------------------------------------------------- if sign_n=0: if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi ef sT="a": key_s:=sV; sort_oder:=0; - ef sT="d": key_s:=sV; sort_oder:=1; fi + ef sT="d": key_s:=sV; sort_oder:=1; + fi else: - filter_tag[incr filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n; - if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV); - else: filter_var[filter_cnt]:=sV; fi + filter_tag[incr filter_cnt]:=sT; + filter_sign[filter_cnt]:=sign_n; + if (sign_n>=3)and(is_num(sV)=1): filter_val[filter_cnt]:=fix_num(sV); + else: filter_val[filter_cnt]:=sV; + fi fi endfor %----------------------------------------------------------------------------------------------- forever: - temps:=readfrom file_input; exitif temps=EOF; firstc:=subc(1,temps); + line_s:=readfrom file_input; + exitif line_s=EOF; + firstc:=substring(0,1) of line_s; if (firstc<>"%")or(sw_comment=1): - row_s[unit_cnt][incr lines]:=temps; + row_s[unit_cnt][incr lines]:=line_s; if firstc=";": row_cnt[unit_cnt]:=lines; f_mcf:=lines:=0; filter_n:=1; for i=1 upto filter_cnt: filter_p[i]:=0; endfor @@ -1603,13 +1647,13 @@ def loadm(text s)= for j=1 upto filter_cnt: if filter_tag[j]=sT: filter_p[j]:=1; - if (filter_sign[j]>=3)and(is_num(sV)=1): temps:=fix_num(sV); else: temps:=sV; fi - if filter_sign[j]=1: if not(temps= filter_var[j]): filter_n:=0; fi - ef filter_sign[j]=2: if not(temps<>filter_var[j]): filter_n:=0; fi - ef filter_sign[j]=3: if not(temps< filter_var[j]): filter_n:=0; fi - ef filter_sign[j]=4: if not(temps> filter_var[j]): filter_n:=0; fi - ef filter_sign[j]=5: if not(temps<=filter_var[j]): filter_n:=0; fi - ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi + if (filter_sign[j]>=3)and(is_num(sV)=1): line_s:=fix_num(sV); else: line_s:=sV; fi + if filter_sign[j]=1: if not(line_s= filter_val[j]): filter_n:=0; fi + ef filter_sign[j]=2: if not(line_s<>filter_val[j]): filter_n:=0; fi + ef filter_sign[j]=3: if not(line_s< filter_val[j]): filter_n:=0; fi + ef filter_sign[j]=4: if not(line_s> filter_val[j]): filter_n:=0; fi + ef filter_sign[j]=5: if not(line_s<=filter_val[j]): filter_n:=0; fi + ef filter_sign[j]=6: if not(line_s>=filter_val[j]): filter_n:=0; fi fi fi endfor @@ -1619,7 +1663,8 @@ def loadm(text s)= if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi ef (firstc=":")or(firstc="="): f_mcf:=1; mc_row:=1; ef (firstc<>"%")or(sw_comment=1): - if f_mcf=1: mc_row:=mc_row+1; else: info[unit_cnt]:=info_cnt:=split_str(temps,";")(arg_s); + if f_mcf=1: mc_row:=mc_row+1; + else: info[unit_cnt]:=info_cnt:=split_str(line_s,";")(arg_s); fi fi fi @@ -1627,10 +1672,10 @@ def loadm(text s)= ucount:=unit_cnt:=unit_cnt-1; %============================================================================================= message "* Input : "&file_input&" ["&decimal(lib_unit_cnt)&"]"; - message "* Output : ucount ["&decimal(ucount)&"]"; + message "* Output : ucount ["&decimal(ucount)&"]"; message ""; if filter_cnt>=1: for i=1 upto filter_cnt: - message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_var[i]; + message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_val[i]; endfor if key_s<>"": message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); fi @@ -1639,14 +1684,14 @@ def loadm(text s)= if key_s<>"": for i=1 upto unit_cnt: order[i]:=0; endfor for i=1 upto unit_cnt: - if sort_oder=0: temps:="~"; + if sort_oder=0: line_s:="~"; for j=1 upto unit_cnt: - if order[j]=0: if sort_tbl[j]<temps: temps:=sort_tbl[j]; min_n:=j; fi fi + if order[j]=0: if sort_tbl[j]<line_s: line_s:=sort_tbl[j]; min_n:=j; fi fi endfor order[min_n]:=i; order_tbl[i]:=min_n; - ef sort_oder=1: temps:=" "; + ef sort_oder=1: line_s:=" "; for j=1 upto unit_cnt: - if order[j]=0: if sort_tbl[j]>temps: temps:=sort_tbl[j]; max_n:=j; fi fi + if order[j]=0: if sort_tbl[j]>line_s: line_s:=sort_tbl[j]; max_n:=j; fi fi endfor order[max_n]:=i; order_tbl[i]:=max_n; fi @@ -1672,16 +1717,17 @@ def loadm(text s)= enddef; %============================================================================================= vardef fix_num(expr s)= - sS:=s; nN:=scan_c(".",sS); - if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:=" 0"&sS; - ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS; + temps:=s; nN:=scan_c(".",temps); + if nN=0: temps:=fsr(4)(temps); ef nN=1: temps:=" 0"&temps; + ef nN=2: temps:=" "&temps; ef nN=3: temps:=" "&temps; ef nN=4: temps:=" "&temps; fi - sS + temps enddef; %------------------------------------------------------------------------------------------------- vardef is_num(expr s)= for i=1 upto length(s): - if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi + tempc:=substring(i-1,i) of s; + if ((tempc>="0")and(tempc<="9"))or(tempc="."): nN:=1; else: nN:=0; fi endfor nN enddef; @@ -1689,19 +1735,24 @@ 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)= - nN:=0; - if d=0: for i=n upto length(s): if subc(i,s)=c: nN:=i; fi exitif nN>0; endfor - ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor - ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor + nN:=0; nA:=length(s); + if d=0: for i=n upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor + ef d=1: for i=n upto nA: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor + ef d=-1: for i=nA downto n: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor fi nN enddef; %------------------------------------------------------------------------------------------------- -def scan_c(expr c,s)= scan_char(c,s,0,1) enddef; +vardef scan_c(expr c,s)= + nN:=0; nA:=length(s); + for i=1 upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor + nN +enddef; %------------------------------------------------------------------------------------------------- vardef split_str(expr s,c)(suffix v)= - at_char[0]:=nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor - nN:=nN+1; at_char[nN]:=length(s)+1; + at_char[0]:=nN:=0; nA:=length(s); + for i=1 upto nA: if substring(i-1,i) of s=c: at_char[incr nN]:=i; fi endfor + at_char[incr nN]:=nA+1; for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef; |