From b637e30bd75f158479a9b3d56468f3c405a2d9ae Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Sun, 29 Jan 2017 22:31:38 +0000 Subject: mcf2graph (29jan17) git-svn-id: svn://tug.org/texlive/trunk@43081 c570f23f-e606-0410-a88d-b1316a301751 --- Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 110 ++++++++++++++-------- 1 file changed, 69 insertions(+), 41 deletions(-) (limited to 'Master/texmf-dist/metapost') diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 86aed79aff3..7fa4db15f74 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.08 Copyright (c) 2013-2017 Akira Yamaji +% mcf2graph ver 4.09 Copyright (c) 2013-2017 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, @@ -27,7 +27,7 @@ % Set outputformat to "svg" : mpost -s ahangle=2 FILENAME % Set outputformat to MDL Molfile : mpost -s ahangle=3 FILENAME % Set first font only (for test) : mpost -s ahlength=1 FILENAME -% Set output checklist : mpost -s ahlength=2 FILENAME +% Set output report : mpost -s ahlength=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; message " This is mcf2graph ver 4.0 2017.1"; @@ -36,11 +36,11 @@ newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,def_num,def_int,tbl_cnt; numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[], tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],tbl_char_dp[]; string tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter; -picture atom_font[],mol_stru[]; +picture atom_font[],str_font[],mol_stru[],save_pict; %------------------------------------------------------------------------------------------------- char_num:=str_cnt:=proc_end:=0; sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=sw_expand:=sw_font_frame:=0; -sw_atom_frame:=sw_checklist:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_clip:=0; +sw_atom_frame:=sw_report:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_clip:=0; numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20; aux_delimiter:=";"; var1:="jobname"; tag1:="F"; var2:="char_num"; tag2:="C"; for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor @@ -50,7 +50,7 @@ if (known green)and(known ahlength): color color_list[]; mp_log_name:=jobname&"-info.aux"; if ahlength=1: proc_end:=1; fi % first molecular only - if ahlength=2: sw_checklist:=1; def shipit = enddef; fi % checklist on + if ahlength=2: sw_report:=1; def shipit = enddef; fi % report on if ahangle=0: def shipit = enddef; % No image file elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.1; % PNG format elseif ahangle=2: outputformat:="svg"; % SVG format @@ -94,7 +94,7 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= - sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout, + sw_report,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout, sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip, margin_left_right,margin_top_bottom,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond, ratio_chain_ring,max_bond_width,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond, @@ -112,6 +112,7 @@ def restore_par(text t)= nA:=0; forsuffixes list=t: if list<>save_para[incr nA]: list:=save_para[nA]; fi endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= + char_num:=char_num+1; store_par(parameter_list); begingroup save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext, @@ -123,7 +124,6 @@ def beginfont(text s)= for i:=1 upto max_inf_num: info[i]:=":"; endfor f_ext:=inf_num:=cntM:=0; for list=s: info[incr inf_num]:=list; endfor - char_num:=char_num+1; enddef; %================================================================================================== def endfont= @@ -145,10 +145,11 @@ def endfont= beginchar(char_num,font_wd#,font_ht#,0) if (sw_font_frame=1)or(sw_font_frame=3): draw_frame((0,0),w,h,thickness_font_frame); fi if (sw_font_frame=2)or(sw_font_frame=3): - nA:=w-2margin_left_right; nB:=h-2margin_top_bottom; pT:=(margin_left_right,margin_top_bottom); + nA:=w-2margin_left_right; nB:=h-2margin_top_bottom; + pT:=(margin_left_right,margin_top_bottom); draw_frame(pT,nA,nB,thickness_font_frame); fi if sw_font_frame=4: draw_corner(w,h,thickness_font_frame); fi - if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): proc_calc_out; fi + if (sw_auxout=1)or(sw_report=1)or(sw_MOLout=1): proc_calc_out; fi for i=1 upto cntM: addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; endfor @@ -316,6 +317,27 @@ def ext(text s)= s addto mol_stru[cntM] also currentpicture; clearit; endgroup; enddef; +%-------------------------------------------------------------------------------------------------- +def use_font(expr WD)= + save_pict:=currentpicture; + for i=1 upto 128: f_char[i]:=1; endfor + proc_char_setup(str_font)(WD); + str_wd#:=WD; + define_pixels(str_wd); + currentpicture:=save_pict; +enddef; +%-------------------------------------------------------------------------------------------------- +def puts(expr PA)(expr STR)= + begingroup + save cp; pair cp; + cp:=PA; + for i=0 upto length(STR)-1: + nA:=ASCII(pic_c(i,STR)); + addto currentpicture also str_font[nA] shifted (cp-(0,str_wd*tbl_char_dp[nA])); + cp:=cp+(str_wd*tbl_char_wd[nA],0); + endfor + endgroup; +enddef; %================================================================================================= def MCf(text s)= MCd(1,1)(.5,.5)(s) enddef; % MC fill draw %------------------------------------------------------------------------------------------------- @@ -359,7 +381,7 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)= if bond_len#>max_bond_length#: bond_len#:=max_bond_length#; proc_size_setup; proc_skeleton; proc_scaling; fi fi - proc_char_setup; + proc_char_setup(atom_font)(atom_wd#); %----------------------------------------------------------------------------------------------- for i=1 upto cntB: if lineB[i]=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor @@ -462,9 +484,15 @@ enddef; %------------------------------------------------------------------------------------------------- def char_use_check= for i=1 upto 128: f_char[i]:=0; endfor - if (sw_numberA>0)or(sw_numberB>0): for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor - else: for i=1 upto cntA: if numS[i]<>0: for j=0 upto length(strD[numS[i]])-1: - f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor fi endfor fi + if (sw_numberA<>0)or(sw_numberB<>0): + for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor + else: + for i=1 upto cntA: + if numS[i]<>0: + for j=0 upto length(strD[numS[i]])-1: f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor + fi + endfor + fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_bond_atom(expr n)= @@ -747,7 +775,7 @@ CH3:='("C{H_3_}"); CN:='("CN"); NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH" SO3:='("S{O_3_}"); NMe:=N!:='(N,/Me); iPr:=Me!:='(60,-2\); tBu:='(60,-2\,-3*,60); OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:=OMe!:='(O,!,iPr); SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:=SMe!:='(S,!,iPr); -COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!); +COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!2); OCOMe:=OCO!:='(O,!,//O,!); COOEt:=COO!2:='(//O,!,O,!2); COOiPr:=COOMe!:='(//O,!,O,!,iPr); COOPr:=COO!3:='(//O,!,O,!3); COOtBu:='(//O,!,O,!,tBu); NMeMe:=NMe!:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!); @@ -780,15 +808,15 @@ char_size_set(.7)( 1)(.15)("pqg"); char_size_set(.7)(.8)( 0)("acekosuvxzwry"); char_size_set(.4)( 1)( 0)(".,:;'`"); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def proc_char_setup= +def proc_char_setup(suffix FONT)(expr SIZE)= begingroup save Z,aW,aH,fW,hW,hW,hH,fP,hP,vL,hL,PO,POh,sH,FD; pair Z[]; %--------------------------------------------------------------- def FD(expr c)(text s)= if f_char[ASCII(c)]=1: - aW#:=atom_wd#*tbl_char_wd[ASCII(c)]*(1-ratio_atomgap_atom*2); - aH#:=atom_wd#*tbl_char_ht[ASCII(c)]*(1-ratio_atomgap_atom*2); + aW#:=SIZE*tbl_char_wd[ASCII(c)]*(1-ratio_atomgap_atom*2); + aH#:=SIZE*tbl_char_ht[ASCII(c)]*(1-ratio_atomgap_atom*2); define_pixels(aW,aH); 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); Z08:=( 0,hH); @@ -796,7 +824,7 @@ def FD(expr c)(text s)= Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z06:=(hW,aH); Z07:=(hW, 0); Z11:=(hW,aW); Z15:=(fW,aH); Z17:=(aW,hH); s; - atom_font[ASCII(c)]:= + FONT[ASCII(c)]:= currentpicture shifted (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd); clearit; fi @@ -926,21 +954,21 @@ def STb(expr a)(text s)= enddef; %================================================================================================== tbl_cnt:=0; -STa("C" ,12.0107, 12.0000000); STa("H" , 1.00794, 1.00782503223); -STa("{Al}",26.9815, 26.98153853); STa("{As}",74.9216, 74.92159457); -STa("B" ,10.811, 11.00930536); STa("{Br}",79.904, 78.9183376); -STa("{Ca}",40.078, 39.962590863); STa("{Cl}",35.453, 34.968852); -STa("{Co}",58.933194, 58.93319429); STa("{Cr}",51.9961, 51.94050623); -STa("{Cu}",63.546, 62.92959772); STa("D" ,2.012, 2.01410177812); -STa("F" ,18.9984, 18.99840316273); STa("{Fe}",55.845, 55.93493633); -STa("{Hg}",200.59, 201.97064340); STa("I" ,126.90447, 126.9044719); -STa("K" ,39.0983, 38.9637064864); STa("{Li}",6.941, 7.0160034366); -STa("{Mg}",24.305, 23.985041697); STa("{Mn}",54.938044, 54.93804391); -STa("N" ,14.0067, 14.00307400443); STa("{Na}",22.98977, 22.9897692820); -STa("{Ni}",58.693, 57.93534241); STa("O" ,15.9994, 15.99491461957); -STa("P" ,30.973762, 30.97376199842); STa("S" ,32.065, 31.9720711744); -STa("{Se}",78.971, 79.9165218); STa("{Si}",28.0855, 27.97692653465); -STa("{Sn}",118.71, 119.90220163); STa("{Ti}",47.867, 47.94794198); +STa("C" ,12.0107, 12.0000000); STa("H" , 1.00794, 1.00782503223); +STa("{Al}",26.9815, 26.98153853); STa("{As}",74.9216, 74.92159457); +STa("B" ,10.811, 11.00930536); STa("{Br}",79.904, 78.9183376); +STa("{Ca}",40.078, 39.962590863); STa("{Cl}",35.453, 34.968852); +STa("{Co}",58.933194, 58.93319429); STa("{Cr}",51.9961, 51.94050623); +STa("{Cu}",63.546, 62.92959772); STa("D" ,2.012, 2.01410177812); +STa("F" ,18.9984, 18.99840316273); STa("{Fe}",55.845, 55.93493633); +STa("{Hg}",200.59, 201.97064340); STa("I" ,126.90447,126.9044719); +STa("K" ,39.0983, 38.9637064864); STa("{Li}",6.941, 7.0160034366); +STa("{Mg}",24.305, 23.985041697); STa("{Mn}",54.938044, 54.93804391); +STa("N" ,14.0067, 14.00307400443); STa("{Na}",22.98977, 22.9897692820); +STa("{Ni}",58.693, 57.93534241); STa("O" ,15.9994, 15.99491461957); +STa("P" ,30.973762, 30.97376199842); STa("S" ,32.065, 31.9720711744); +STa("{Se}",78.971, 79.9165218); STa("{Si}",28.0855, 27.97692653465); +STa("{Sn}",118.71, 119.90220163); STa("{Ti}",47.867, 47.94794198); STa("{Zn}",65.409, 63.92914201); %-------------------------------------------------------------------------------------------------- STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N"); @@ -1020,7 +1048,7 @@ def proc_calc_out= cal_MI:=substring (0,10) of decimal(MI_num); cal_MW:=substring (0,8) of decimal(MW_num); if sw_auxout=1: proc_auxfile_out; fi - if sw_checklist=1: proc_checklist_out; fi + if sw_report=1: proc_report_out; fi if sw_MOLout=1: proc_MOLfile_out; fi endgroup enddef; @@ -1045,20 +1073,20 @@ vardef round_auto(expr n)= elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi enddef; %-------------------------------------------------------------------------------------------------- -def proc_checklist_out= +def proc_report_out= message "%------------------------------------------------------------------"; message "% Molecular name = "& inf_EN; message "% Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]); - message "% Width * Height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht); - message "% Shift width * height = "& fdr(8)(minX)&" * "&fdr(8)(minY); + message "% Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht); + message "% Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY); message "% Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd); message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)& " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H); message "%------------------------------------------------------------------"; - message "%< NO. >< x axis , y axis >< atom >< bond >< hide_H >"; + message "%< NO. >( x axis , y axis )< atom >< bond >< hide_H >"; for i=1 upto cntA: - message "% A"&fdl(4)(i)&" ("&fdr(7)(round_auto(xpart(posA[i])/bond_len))&" , "& - fdr(7)(round_auto(ypart(posA[i])/bond_len))&" ) "&fixed_l(8)(strD[numS[i]])& + message "% A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "& + fdr(10)(round_auto(ypart(posA[i])/bond_len))&" ) "&fixed_l(8)(strD[numS[i]])& " "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) fi; endfor message "%------------------------------------------------------------------"; @@ -1084,7 +1112,7 @@ def proc_checklist_out= if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi fi endfor - message "% Mono isotopic:" &cal_MI_str; + message "% Monoisotopic mass: "&cal_MI_str; message "% Weight Calc: " &cal_MW_str &" / Input: " if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi; message "% Fomula Calc: "&cal_FM&" / Input: " -- cgit v1.2.3