From ec67d4a883fa66eed59c390c8d893603f2e5bfaa Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Sun, 23 Jul 2017 20:41:09 +0000 Subject: mcf2graph (23jul17) git-svn-id: svn://tug.org/texlive/trunk@44875 c570f23f-e606-0410-a88d-b1316a301751 --- Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 94 +++++++++-------------- 1 file changed, 38 insertions(+), 56 deletions(-) (limited to 'Master/texmf-dist/metapost/mcf2graph') diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 92631563f66..48c2b301b3a 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.24 Copyright (c) 2013-2017 Akira Yamaji +% mcf2graph ver 4.25 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, @@ -100,10 +100,6 @@ offset_atom:=0.8pt; offset_wedge:=0.4pt; thickness_font_frame:=0 max_bond_length:=10mm; bond_len:=8mm; font_wd:=30mm; font_ht:=20mm; %================================================================================================== -%%%%defaultfont:="uhvr8r"; % Helvetica -%%%%defaultfont:="ucrr8r"; % Courier -%%%%defaultfont:="ucrb8r"; % Courier bold -%%%%defaultfont:="utmr8r"; % Times ahangle:=45; ahlength:=4bp; defaultsize:=8bp; @@ -129,7 +125,7 @@ def parameter_list= sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip,sw_arrow, margin_left_right,margin_top_bottom,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond, ratio_chain_ring,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond, - ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width,font_wd,font_ht,labeloffset, + ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width,font_wd,font_ht, bond_len,offset_atom,offset_wedge,max_bond_length,offset_zebra_gap,offset_bond_gap, thickness_font_frame,offset_thickness,numberA_start,numberA_end,numberB_start,numberB_end, atomfontsize,defaultsize,defaultscale,labeloffset @@ -335,52 +331,45 @@ def ext_setup= labeloffset:=3bp; em=defaultscale*defaultsize; if (defaultfont="draw")or(f_MP=0): + save label,dotlabel; def label = label_emu enddef; def dotlabel = dotlabel_emu enddef; fi - if sw_arrow=0: + if (sw_arrow=0)or(f_MP=0): + save drawarrow,drawdblarrow; def drawarrow = drawarrow_emu enddef; def drawdblarrow = drawdblarrow_emu enddef; fi enddef; %-------------------------------------------------------------------------------------------------- -def EXT(text s)= +def EXT(text TXT)= begingroup save w,h,wd,ht,n,p,am,em,aw; pair p[]; ext_setup; - w:=font_wd; - h:=font_ht; - wd:=w-2margin_left_right; - ht:=h-2margin_top_bottom; + w:=font_wd; h:=font_ht; + wd:=w-2margin_left_right; ht:=h-2margin_top_bottom; p0:=(margin_left_right,margin_top_bottom); aw:=atom_wd; n:=cntM; for i=1 upto n: p[i]:=posM[1][i]; endfor - s addto mol_stru[0] also currentpicture; clearit; f_ext:=1; + TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1; endgroup; enddef; %-------------------------------------------------------------------------------------------------- -def ext(text s)= +def ext(text TXT)= begingroup - save wd,ht,n,l,p,am,em,aw,A,B,Bs,Be; - numeric A[]bra,B[]ang; - pair p[],A[],B[],Bs[],Be[]; + save wd,ht,n,l,p,am,em,aw,A,B; + numeric A[]dir,B[]dir; + pair p[],A[],B[],B[]s,B[]e; ext_setup; - wd:=mol_wd; - ht:=mol_ht; - l:=bond_len; - aw:=atom_wd; - p0:=(minX,minY); - An:=cntA; - Bn:=cntB; - for i=1 upto An: A[i]:=posA[i]; A[i]bra:=ang_br[i]; endfor + wd:=mol_wd; ht:=mol_ht; l:=bond_len; aw:=atom_wd; + p0:=(minX,minY); An:=cntA; Bn:=cntB; + for i=1 upto An: A[i]:=posA[i]; A[i]dir:=ang_br[i]; endfor for i=1 upto Bn: - Bs[i]:=posA[sB[i]]; Be[i]:=posA[eB[i]]; - B[i]:=0.5[Bs[i],Be[i]]; - B[i]ang:=angB[i]; + B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]:=0.5[B[i]s,B[i]e]; B[i]dir:=angB[i]; endfor - s addto mol_stru[cntM] also currentpicture; clearit; + TXT addto mol_stru[cntM] also currentpicture; clearit; endgroup; enddef; %================================================================================================== @@ -747,7 +736,7 @@ def add_bond(expr m)= if f_end=0: if lenB[cntB+1]=_size_a: posBe:=sfB(posBs,atom_wd,angT); else: - nA:=lenB[cntB+1];glu:=0; if nA<0: nA:=-nA; glu_c(adrT); glu_c(cntA+1); fi + nA:=lenB[cntB+1]; glu:=0; if nA<0: nA:=-nA; glu_c(adrT); glu_c(cntA+1); fi posBe:=sfB(posBs,nA*bond_len+glu,angT); fi posA[cntA+1]:=posBe; f_term:=0; @@ -841,7 +830,11 @@ def draw_bond(expr NN,BP,EP,ANG,LN)= elseif LN=zf:wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB); elseif LN=zb:wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB); elseif LN=dt:for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor - elseif LN=wv:draw_wv; + elseif LN=wv:nB:=3bond_pen_wd; nA:=nB/length(Le-Ls); + draw Le for i=1 upto 1/nA: + if odd(i): ..controls(((i-.5)*nA)[sfB(Le,nB,ap),sfB(Ls,nB,ap)]) + else: ..controls(((i-.5)*nA)[sfB(Le,nB,am),sfB(Ls,nB,am)]) fi + ..(i*nA)[Le,Ls] endfor ..Ls; elseif LN=vf:draw pA Cp(nB);draw sfB(Le,bondgap,ANG-150)--Le--sfB(Le,bondgap,ANG+150) Cp(nB); elseif LN=vb:draw pA Cp(nB);draw sfB(Ls,bondgap,ANG-30)--Ls--sfB(Ls,bondgap,ANG+30) Cp(nB); elseif LN=si_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 0.8bondgap; draw pA Cp(nB); @@ -862,11 +855,6 @@ def draw_bond(expr NN,BP,EP,ANG,LN)= fi endgroup enddef; -%------------------------------------------------------------------------------------------------- -def draw_wv= nB:=3bond_pen_wd; nA:=nB/length(Le-Ls); - draw Le for i=1 upto 1/nA: if odd(i): ..controls(((i-.5)*nA)[sfB(Le,nB,ap),sfB(Ls,nB,ap)]) - else: ..controls(((i-.5)*nA)[sfB(Le,nB,am),sfB(Ls,nB,am)]) fi ..(i*nA)[Le,Ls] endfor ..Ls; -enddef; %------------------------------------------------------------------------------------------------ def wpcs expr n= withpen pencircle scaled n enddef; def wpss expr n= withpen pensquare scaled n enddef; @@ -901,8 +889,7 @@ lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr); def ring expr n= <((-180 DIV n)-90),(_chg_len,0), for i==2 upto n:: ,(360 DIV n) endfor,(_cyc_sB,1-n) enddef; for i=3 upto 20: ?[i]:='(|:,ring i,:|); endfor -Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); -Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5)); +Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5)); !:=!1:='((_mk_bond,_arg_ang)); !!:='(!,(_mb,db)); !!!:='(!,(_mb,tm)); !0:='(<180,180); for i=2 upto 20: ![i]:='(|:,(_get_len,0),! for j==2 upto i::,! endfor,:|); endfor Me:='(); Et:=!; Pr:=!2; Bu:=!3; @@ -1114,30 +1101,18 @@ 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("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"); STb("SH")("S","H"); STb("CHO")("C","H","O"); STb("N{O_2_}")("N","O","O"); -STb("N{H_2_}")("N","H","H"); -STb("S{O_3_}")("S","O","O","O"); STb("COOH")("C","O","O","H"); +STb("N{H_2_}")("N","H","H"); STb("S{O_3_}")("S","O","O","O"); STb("COOH")("C","O","O","H"); STb("C{H_3_}")("C","H","H","H"); STb("C{F_3_}")("C","F","F","F"); %================================================================================================== -def proc_get_info= - for j=1 upto inf_num: - nA:=0; for i=0 upto length(info[j]): if pic_c(i,info[j])=":": nA:=i; fi exitif nA>0; endfor - if nA>0: - s_tag:=substring (0,nA) of info[j]; - s_var:=substring (nA+1,length(info[j])) of info[j]; - if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi - fi - endfor -enddef; -%================================================================================================== def proc_calc_out= begingroup save warning_cnt,cal_MW,MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,cnt_hide_H, @@ -1148,7 +1123,14 @@ def proc_calc_out= inf_NO:=inf_EN:=inf_JN:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:=inf_MW:=""; cal_MW:=cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=MW_num:=MI_num:=MWp:=0; %------------------------------------------------------------------------------------------ - proc_get_info; + for j=1 upto inf_num: + nA:=0; for i=0 upto length(info[j]): if pic_c(i,info[j])=":": nA:=i; fi exitif nA>0; endfor + if nA>0: + s_tag:=substring (0,nA) of info[j]; + s_var:=substring (nA+1,length(info[j])) of info[j]; + if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi + fi + endfor for i=1 upto tbl_cnt: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=bond_cnt:=0; 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