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-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf83
1 files changed, 49 insertions, 34 deletions
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 3228dc57951..1dff2e0bc02 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.20 Copyright (c) 2013-2017 Akira Yamaji
+% mcf2graph ver 4.21 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,
@@ -28,10 +28,10 @@
% Set outputformat to MDL Molfile : mpost -s ahangle=3 FILENAME
% Set make first font only : mpost -s ahlength=1 FILENAME
% Set output report : mpost -s ahlength=2 FILENAME
-% Set to use metapost label,arrow : mpost -s ahlength=3 FILENAME
+% Set to use plain.mp label,arrow : mpost -s ahlength=3 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message " This is mcf2graph ver 4.2 2017.3";
+message " This is mcf2graph ver 4.2 2017.5";
%-------------------------------------------------------------------------------------------------
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[],
@@ -186,8 +186,8 @@ def endfont=
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
- save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||,_,
- d,w,z,inside_def_MC;
+ save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,
+ |,||,|<,>|,|:,:|,_,d,w,z,inside_def_MC;
inside_def_MC:=1; d:=db; w:=wf; z:=zf;
vardef $(text a)tertiary b == $$(a)(b) enddef; tertiarydef a=b == $$(a)(b) enddef;
vardef @(text a)tertiary b == @@(a)(b) enddef; tertiarydef a:b == @@(a)(b) enddef;
@@ -201,9 +201,9 @@ def set_def_MC=
tertiarydef a~b == ~~b,a enddef; tertiarydef a>b == :>b,a enddef;
def * == (0,1) enddef; def \ == *,0 enddef; def \\ == *,0~dm enddef;
def *\ == *,0~wf enddef; def \* == *,0~zf enddef;
- def { == (_push,1) enddef; def } == (_pop,1) enddef;
- def {{ == (_push,0) enddef; def }} == (_pop,0) enddef;
- def | == {,} enddef; def || == (_stack_reset,0) enddef;
+ def |< == (_push,1) enddef; def >| == (_pop,1) enddef;
+ def | == |<,>| enddef; def || == (_stack_reset,0) enddef;
+ def |: == (_push,0) enddef; def :| == (_pop,0) enddef;
def _ == Me enddef;
def /secondary n == (_postA,n) enddef; def //secondary n == (_postB,n) enddef;
def */secondary n == (_postC,n) enddef; def /*secondary n == (_postD,n) enddef;
@@ -876,12 +876,12 @@ def_num:=def_emb_start;
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
+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));
!:=!1:='((_mk_bond,_arg_ang));
for i=2 upto 20:
- ![i]:='({{,(_get_len,0),! for j==2 upto i::,! endfor,}});
+ ![i]:='(|:,(_get_len,0),! for j==2 upto i::,! endfor,:|);
endfor
!!:='(!,(_mb,db));
!!!:='(!,(_mb,tm));
@@ -1203,50 +1203,66 @@ vardef round_auto(expr n)=
enddef;
%--------------------------------------------------------------------------------------------------
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(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)&
+ message "------------------------------------------------------------------";
+ message " Molecular name = "& inf_EN;
+ message " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+ 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 "------------------------------------------------------------------";
+ message "< NO. >( x axis , y axis )< atom >< bond >< hide_H >";
for i=1 upto cntA:
- message "% A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
+ 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 "%------------------------------------------------------------------";
- message "%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
+ message "------------------------------------------------------------------";
+ message "< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
for i=1 upto cntB:
nC:=lenB[i]; if nC=_size_a: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
if lineB[i]<>0:
nB:=angB[i]; if nB>180: nB:=nB-360; fi
- message "% B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+ message " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
" ("&fdr(3)(bondC[i]-si+1)&")"&fdr(9)(round_auto(angB[i]))&
" ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*bond_len))&")";
fi
endfor
- message "%------------------------------------------------------------------";
- if MWp<=40: cal_MW_str:=cal_MW; cal_MI_str:=cal_MI;
- else: cal_MW_str:=fdr(10)(MWp)&" * 100"; cal_MI_str:=fdr(10)(MIp)&" * 100";
+ message "------------------------------------------------------------------";
+ message "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
+ if MWp<=40:
+ cal_MW_str:=cal_MW;
+ cal_MI_str:=cal_MI;
+ else:
+ cal_MW_str:=fdr(10)(MWp)&" * 100";
+ cal_MI_str:=fdr(10)(MIp)&" * 100";
fi
for i=1 upto tbl_cnt:
if sumA[i]>=1:
nA:=tbl_atom_wt[i]/100*sumA[i];
- message "% "&fixed_l(4)(stripP(tbl_atom_str[i]))&"("&fdr(9)(tbl_atom_wt[i])&
- ") * "&fdr(6)(sumA[i])&" = "
- if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
+ nB:=tbl_atom_mi[i]/100*sumA[i];
+ message " "&
+ fixed_l(5)(stripP(tbl_atom_str[i]))&
+ "("&fdr(9)(tbl_atom_wt[i])&")"&
+ "["&fdr(9)(tbl_atom_mi[i])&"]"&
+ " * "&fdr(4)(sumA[i])&" = "
+ if nA<40:
+ &fdr(12)(tbl_atom_wt[i]*sumA[i])
+ &"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
+ else:
+ &fdr(12)(nA)&" * 100"&"["&fdr(12)(nA)&" * 100"&"]";
+ fi
fi
endfor
- message "% Monoisotopic mass: "&cal_MI_str;
- message "% Weight Calc: " &cal_MW_str &" / Input: "
+ message " Molecular Weight [Mono Isotopic] = "&
+ fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
+ message "------------------------------------------------------------------";
+ 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: "
+ message " Fomula Calc: "&cal_FM&" / Input: "
if inf_FM<>"": &inf_FM&" / "& if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
- message "%==================================================================";
+ message "==================================================================";
enddef;
%==================================================================================================
def proc_MOLfile_out=
@@ -1267,4 +1283,3 @@ enddef;
%-------------------------------------------------------------------------------------------------
vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%
generated by cgit v1.2.3 (git 2.39.1) at 2024-12-29 12:38:06 +0000