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authorKarl Berry <karl@freefriends.org>2019-05-11 21:31:07 +0000
committerKarl Berry <karl@freefriends.org>2019-05-11 21:31:07 +0000
commit1f17918f6a9af739d984a5ea165dcbbe1c78f0b6 (patch)
tree4baeaba1cf508a57e730777a94a8f0af073187f4
parent91fbd846a19a9fa95dc49d749ff382dee0610e4a (diff)
mcf2graph (11may19)
git-svn-id: svn://tug.org/texlive/trunk@51090 c570f23f-e606-0410-a88d-b1316a301751
Diffstat
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG9
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README2
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf30
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin279915 -> 281005 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex2
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps429
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf80
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin584030 -> 588104 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex122
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin177927 -> 172010 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex74
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf140
12 files changed, 373 insertions, 515 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index 8df1b8c52cb..74ba391dbda 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,6 +1,13 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2019-03-21
+ Changelog of mcf2graph software package by Akira Yamaji 2019-05-11
*******************************************************************************
+[ver. 4.41 / 2019-05-11]
+ -change syntax
+ |<=,=>| => |=,=|
+ ext() => add()
+ EXT() => ext()
+ -update MCF manual
+
[ver. 4.40 / 2019-03-21]
-add function MC()
-change function name MCa() => MCat()
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index 9297f9ef02b..3cd62eb060f 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/README
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/README
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.40 2019-03-21
+ version : 4.41 2019-05-11
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
index d18c965ff88..c225b302cc2 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.03.10
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.05.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.40 or later
+input mcf2graph.mf; %%% it must be version 4.41 or later
%-------------------------------------------------------------------------
fsize:=(33mm,24mm);
max_blength:=4.5mm;
@@ -27,6 +27,8 @@ var4:="cal_MW"; tag4:="cMW";
%%%% sw_rep_out:=1;
%%%% sw_mol_out:=1;
%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
+%---------------------------------------------------------------------------
+%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));)
%***************************************************************************
beginfont("EN:Acetamiprid","MW:222.676","FM:C10H11ClN4")
MC(<30,Ph,2:N,1:/Cl,4:\,!,N,/_,!,/_,!!,N,!,CN)
@@ -67,7 +69,8 @@ endfont
%***************************************************************************
beginfont("EN:Isoprothiolane","MW:290.392")
MC(<30,!,/_,!,O,!,//O,|,!2,//O,!,O,!,/_,!,2:\\,|,?5,{2,5}:S)
-endfont%***************************************************************************
+endfont
+%***************************************************************************
beginfont("EN:Etridiazole","MW:247.518")
MC(<18,?5,{1,3}=dl,{2,4}:N,5:S,1:/O!2,3:/CCl3)
endfont
@@ -177,9 +180,9 @@ endfont
beginfont("EN:Rifampicin","MW:822.94")
MC(<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,
|,-8=?6,{2,4}=dl,{1,4}:/OH,
- |<=1,-2:\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
+ |=1,-2:\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
*/_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
- 60,/*_^30,-53,66,-53~dl,66`1.2,O,>|,$8:#,
+ 60,/*_^30,-53,66,-53~dl,66`1.2,O,=|,$8:#,
-4:/*O!,-6:@,-30,O,!,//O,!,$11:\,!!,N,!,|,?6,{1,4}:N,4:/_)
endfont
%***************************************************************************
@@ -211,12 +214,13 @@ beginfont("EN:Luciferin","MW:280.33")
endfont
%***************************************************************************
beginfont("EN:Chlorophyll a","MW:893.509")
-MC(<54,|<=1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
+MC(<54,|=1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
-2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,|,?5,5=d,5:N,-2:\~dl,$5:#,
- -1:@,24,/*COO!^15,72,//O,$1:#,>|,
+ -1:@,24,/*COO!^15,72,//O,$1:#,=|,||,
{2,9,15,20~zf}:/_,8:/!,14:\,!!,
- $4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
- $21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_)
+ 4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
+ 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
+ )
endfont
%**************************************************************************
beginfont("EN:Gibberellin A3","MW:346.379");
@@ -237,8 +241,8 @@ beginfont("EN:Lycorine","MW:287.315")
endfont
%**************************************************************************
beginfont("EN:Tetrodotoxine","MW:319.27")
- MC(|<=1,<60,-90,60,-30`1.15,150,60,$1:#,$3:@,-135,60,-30`1.15,150,$4:#,
- $10:\,O,60`1.33,60,$3~si_:#,$8:@,-15~si_,O,$12:#,>|,
+ MC(|=1,<60,-90,60,-30`1.15,150,60,$1:#,$3:@,-135,60,-30`1.15,150,$4:#,
+ $10:\,O,60`1.33,60,$3~si_:#,$8:@,-15~si_,O,$12:#,=|,
$9:@,45,-60,OH,1^120://NH,
{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH)
endfont
@@ -346,7 +350,7 @@ beginfont("EN:Pyrethrin I","MW:328.452");
endfont;
%***************************************************************************
beginfont("EN:Erythromycin","MW:733.937");
-MC(<30,|<=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:#,
+MC(<30,|=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,=|,1:#,
14:O,13:/*!,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
$3:\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
@@ -354,7 +358,7 @@ MC(<30,|<=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:#,
endfont;
%**************************************************************************
beginfont("EN:Paclitaxel","MW:853.918")
- MC(?6,5=d,3:@,|<=1,36,45,45,45,45,>|,$5:#,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
+ MC(?6,5=d,3:@,|=1,36,45,45,45,45,=|,$5:#,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
{4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
$1:\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
$7:\*,O,-45,//O,60,Ph,$11:*\,O,-60,//O,60,$12:\*^-15,O,60,//O,-60)
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index 0fc7eccc3e7..ddb0920295e 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
index d94488e02ff..8199e247681 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.02.24
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.05.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps
index e5ba95a90bd..70e27e77c68 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps
@@ -2,12 +2,12 @@
%%BoundingBox: -1 -1 213 57
%%HiResBoundingBox: -0.1 -0.1 212.69804 56.79282
%%Creator: MetaPost 2.00
-%%CreationDate: 2019.03.17:0708
+%%CreationDate: 2019.05.11:0740
%%Pages: 1
%%DocumentResources: procset mpost-minimal
-%%+ font ICXWUR-CMTT10 ICXWUR-CMR8
+%%+ font JIZCCV-NimbusSanL-Regu IXTKJB-CMR8
%%DocumentSuppliedResources: procset mpost-minimal
-%%+ font ICXWUR-CMTT10 ICXWUR-CMR8
+%%+ font JIZCCV-NimbusSanL-Regu IXTKJB-CMR8
%%EndComments
%%BeginProlog
%%BeginResource: procset mpost-minimal
@@ -18,37 +18,34 @@
/ScaleFont{dup fmc 0 get Amul 0 exch put dup dup 3 get Amul 3 exch put fmd}bd
/SlantFont{fmc 2 get dup 0 eq{pop 1}if Amul FontMatrix 0 get mul 2 exch put fmd}bd
%%EndResource
-%%BeginResource: font ICXWUR-CMTT10
-%!PS-AdobeFont-1.0: CMTT10 003.002
-%%Title: CMTT10
-%Version: 003.002
-%%CreationDate: Mon Jul 13 16:17:00 2009
-%%Creator: David M. Jones
-%Copyright: Copyright (c) 1997, 2009 American Mathematical Society
-%Copyright: (<http://www.ams.org>), with Reserved Font Name CMTT10.
-% This Font Software is licensed under the SIL Open Font License, Version 1.1.
-% This license is in the accompanying file OFL.txt, and is also
-% available with a FAQ at: http://scripts.sil.org/OFL.
+%%BeginResource: font JIZCCV-NimbusSanL-Regu
+%!PS-AdobeFont-1.0: NimbusSanL-Regu 1.05a
+%%Title: NimbusSanL-Regu
+%%CreationDate: Thu Mar 20 10:08:51 2003
+%%Creator: Primoz Peterlin
+%%DocumentSuppliedResources: font NimbusSanL-Regu
+% Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development
+% Generated by PfaEdit 1.0 (http://pfaedit.sf.net/)
%%EndComments
-FontDirectory/ICXWUR-CMTT10 known{/ICXWUR-CMTT10 findfont dup/UniqueID known{dup
-/UniqueID get 5000832 eq exch/FontType get 1 eq and}{pop false}ifelse
+FontDirectory/JIZCCV-NimbusSanL-Regu known{/JIZCCV-NimbusSanL-Regu findfont dup/UniqueID known{dup
+/UniqueID get 5020902 eq exch/FontType get 1 eq and}{pop false}ifelse
{save true}{false}ifelse}{false}ifelse
11 dict begin
/FontType 1 def
/FontMatrix [0.001 0 0 0.001 0 0 ]readonly def
-/FontName /ICXWUR-CMTT10 def
-/FontBBox {-4 -233 537 696 }readonly def
-/UniqueID 5000832 def
+/FontName /JXDTPR-NimbusSanL-Regu def
+/FontBBox [-174 -285 1001 953 ]readonly def
+/UniqueID 5020902 def
/PaintType 0 def
/FontInfo 9 dict dup begin
-/version (003.002) readonly def
-/Notice (Copyright \050c\051 1997, 2009 American Mathematical Society \050<http://www.ams.org>\051, with Reserved Font Name CMTT10.) readonly def
-/FullName (CMTT10) readonly def
-/FamilyName (Computer Modern) readonly def
-/Weight (Medium) readonly def
+/version (1.05a) readonly def
+/Notice (Copyright \050URW\051++,Copyright 1999 by \050URW\051++ Design & Development) readonly def
+/FullName (Nimbus Sans L Regular) readonly def
+/FamilyName (Nimbus Sans L) readonly def
+/Weight (Regular) readonly def
/ItalicAngle 0 def
-/isFixedPitch true def
-/UnderlinePosition -100 def
+/isFixedPitch false def
+/UnderlinePosition -151 def
/UnderlineThickness 50 def
end readonly def
/Encoding 256 array
@@ -65,272 +62,106 @@ dup 119 /w put
readonly def
currentdict end
currentfile eexec
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0000000000000000000000000000000000000000000000000000000000000000
0000000000000000000000000000000000000000000000000000000000000000
0000000000000000000000000000000000000000000000000000000000000000
@@ -342,7 +173,7 @@ ADA2FC459E03F335D5EFAD31ACE3CC0D4ADFB7A9B2BDA5CAEE324E748B65
cleartomark
{restore}if
%%EndResource
-%%BeginResource: font ICXWUR-CMR8
+%%BeginResource: font IXTKJB-CMR8
%!PS-AdobeFont-1.0: CMR8 003.002
%%Title: CMR8
%Version: 003.002
@@ -354,7 +185,7 @@ cleartomark
% This license is in the accompanying file OFL.txt, and is also
% available with a FAQ at: http://scripts.sil.org/OFL.
%%EndComments
-FontDirectory/ICXWUR-CMR8 known{/ICXWUR-CMR8 findfont dup/UniqueID known{dup
+FontDirectory/IXTKJB-CMR8 known{/IXTKJB-CMR8 findfont dup/UniqueID known{dup
/UniqueID get 5000791 eq exch/FontType get 1 eq and}{pop false}ifelse
{save true}{false}ifelse}{false}ifelse
11 dict begin
@@ -600,7 +431,7 @@ cleartomark
%%EndResource
%%EndProlog
%%BeginSetup
- /cmtt10 /ICXWUR-CMTT10 def
+ /uhvr8r /JXDTPR-NimbusSanL-Regu def
/cmr8 /GMTUEE-CMR8 def
%%EndSetup
%%Page: 1 1
@@ -702,8 +533,8 @@ newpath 40.45374 39.80562 moveto
0 0.50114 dtransform truncate idtransform setlinewidth pop
newpath 75.229 19.72816 moveto
86.09601 13.45413 lineto stroke
-6.07166 45.71011 moveto
-(\(draw\)) cmtt10 9.96265 fshow
+9.22984 46.03944 moveto
+(\(draw\)) uhvr8r 9.96265 fshow
150.14568 6.07826 moveto
(N) cmr8 10.56937 fshow
150.14568 46.23317 moveto
@@ -738,8 +569,8 @@ newpath 136.30315 39.80562 moveto
0 0.50114 dtransform truncate idtransform setlinewidth pop
newpath 171.07841 19.72816 moveto
181.94542 13.45413 lineto stroke
-101.92107 45.71011 moveto
-(\(cmr8\)) cmtt10 9.96265 fshow
+104.53125 46.03944 moveto
+(\(cmr8\)) uhvr8r 9.96265 fshow
newpath -0.1 0.1 moveto
-0.1 -0.1 lineto
0.1 -0.1 lineto
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index d9fd8811323..f0b051ade6b 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.03.10
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.05.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.40 or later
+input mcf2graph.mf; %% it must be version 4.41 or later
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -11,6 +11,8 @@ sw_expand:=0;
%***********************************************************************
fsize:=(35mm,25mm);
blength:=6mm;
+%-------------------------------------------------------------------------
+%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));)
%***********************************************************************
beginfont("EN:Glycine")
MC(<30,NH2,!0,!,COOH)
@@ -109,7 +111,7 @@ beginfont("EN:Chain 1")
MC(<10,-30,45,-45,30,-30,60,
{1^-75,2^67.5,3^-60,4^75,5^-75,6^60}:/_~dt
)
- ext(
+ add(
defaultscale:=0.5;
labeloffset:=2bp;
drawarrow .7[B7s,B7e]{dir(B7dir-90)}..{dir(B1dir-90)}.7[B1s,B1e];
@@ -136,7 +138,7 @@ beginfont("EN:Chain 2")
MC(<30,!6,
{1^-60,2^60,3^-60,4^60,5^-60,6^60}:/_~dt
)
- ext(
+ add(
defaultscale:=0.5;
labeloffset:=2bp;
drawarrow .7[B7s,B7e]{dir(B7dir-90)}..{dir(B1dir-90)}.7[B1s,B1e];
@@ -226,7 +228,7 @@ beginfont("EN:rotate 1")
labeloffset:=2bp;
MC(``1,0,0,<90,0,<-90,0,0,{1,2,3,4,5}=vf,
{3,4^180}:/_~dt)
- ext(
+ add(
drawarrow .7[B6s,B6e]{dir(B6dir+90)}..{dir(B3dir+90)}.7[B3s,B3e];
label.urt("90",.7[B6s,B6e]);
drawarrow .7[B7s,B7e]{dir(B7dir-90)}..{dir(B4dir-90)}.7[B4s,B4e];
@@ -508,10 +510,10 @@ beginfont("EN:Change color,font")
defaultsize:=10bp;
fmargin:=(3mm,1mm);
MCat(0.25,0)(<30,Ph,{2,5}:N,3:/NH2,2:red,5:blue,3=green)
- ext(label.lft("(draw)",p0+(0,.9h));)
+ add(label.lft("(draw)",p0+(0,.9h));)
atomfont:="cmr8";
MCat(1,0)(<30,Ph,{2,5}:N,3:/NH2)
- ext(label.lft("(cmr8)",p0+(0,.9h));)
+ add(label.lft("(cmr8)",p0+(0,.9h));)
endfont
%***********************************************************************
beginfont("EN:Make brock")
@@ -552,17 +554,17 @@ beginfont("EN:mangle")
blength:=6mm;
mangle:=0;
MCat(0.2,0.5)(Ph)
- ext(drawarrow((A1 shifted (aw,0)) rotated A1dir..A1);)
+ add(drawarrow((A1 shifted (aw,0)) rotated A1dir..A1);)
mangle:=30;
MCat(0.8,0.5)(Ph)
- ext(drawarrow((A1 shifted (aw,0)) rotated A1dir..A1);)
+ add(drawarrow((A1 shifted (aw,0)) rotated A1dir..A1);)
endfont
%***********************************************************************
beginfont("EN:blength=0")
sw_fframe:=3;
fsize:=(40mm,15mm);
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -575,7 +577,7 @@ beginfont("EN:0<blength=<1")
fsize:=(40mm,15mm);
blength:=0.1;
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -588,7 +590,7 @@ beginfont("EN:blength>1")
fsize:=(40mm,15mm);
blength:=8mm;
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -602,7 +604,7 @@ beginfont("EN:msize=(1)")
fsize:=(40mm,15mm);
msize:=(1,1);
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -616,7 +618,7 @@ beginfont("EN:msize=(0.25,1)")
fsize:=(40mm,15mm);
msize:=(0.25,1);
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -630,7 +632,7 @@ beginfont("EN:msize=(11mm,11mm)")
fsize:=(40mm,15mm);
msize:=(11mm,11mm);
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -662,7 +664,7 @@ beginfont("EN:mposition")
msize:=(1,0.8);
mposition:=(10mm,4mm);
MC(<30,Ph)
- EXT(drawdot p1 withpen pencircle scaled 3pt;
+ ext(drawdot p1 withpen pencircle scaled 3pt;
pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
@@ -675,7 +677,7 @@ beginfont("EN:Font size")
fsize:=(40mm,15mm);
sw_fframe:=1;
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -689,7 +691,7 @@ beginfont("EN:fmargin")
sw_mframe:=1;
fmargin:=(10mm,3mm);
MC(<30,Ph)
- EXT(pickup pencircle scaled 0.2pt;
+ ext(pickup pencircle scaled 0.2pt;
for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor
for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor
for i=0 upto w/cm: draw (i*cm,0)--(i*cm,-.8mm); endfor
@@ -964,7 +966,7 @@ beginfont("EN:MCat()")
for i=1 step -0.25 until 0:
for j=0 step 0.25 until 1:
MCat(j,i)(Ph,4:N)
- ext(
+ add(
drawarrow((A1 shifted (aw,0)) rotated A1dir..A1);
label(decimal(mangle),p0+(0.5w,0.5h));
)
@@ -973,23 +975,39 @@ beginfont("EN:MCat()")
endfor
endfont
%***********************************************************************
-beginfont("EN:EXT()")
+beginfont("EN:add()")
+ fsize:=(50mm,20mm);
+ msize:=(1,0.7); MCat(0,0.5)(<30,?6,3=dl,4:/CH3)
+ add(
+ label.top("+",A7);
+ drawarrow B3{dir(B3dir-90)}..
+ {dir(B7dir+90)}0.4[B7s,B7e];
+ )
+ msize:=(1,0.7); MCat(1,0.5)(<30,?6,4://CH3)
+ add(
+ labeloffset:=0bp;
+ label.lrt("+",A3);
+ )
+ ext(drawdblarrow (0.4w,0.5h)..(0.55w,0.5h);)
+endfont
+%***********************************************************************
+beginfont("EN:ext()")
fsize:=(70mm,30mm);
blength:=0.065;
sw_label_emu:=1;
%
MCat(0.1,0.5)(<-210,60`1,60`1,60`1,{1,3}=dl,1:/R1,4:/R2^-60)
- ext(
+ add(
defaultscale:=0.6;
label.bot("Diene",p0+(0.5w,0));
)
MCat(0.4,0.5)(<-30,-60`1,1=dl,1:/R3,2:/R4^60)
- ext(
+ add(
defaultscale:=0.6;
label.bot("Dienophile",p0+(0.5w,0));
)
MCat(0.9,0.5)(<30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1)
- EXT(
+ ext(
drawarrow (0.52w,0.5h)..(0.6w,0.5h);
defaultscale:=0.7;
label("+",(0.25w,0.5h));
@@ -997,22 +1015,6 @@ beginfont("EN:EXT()")
label.bot("Diels-Alder Reaction",(0.5w,h));
)
endfont
-%***********************************************************************
-beginfont("EN:ext()")
- fsize:=(50mm,20mm);
- msize:=(1,0.7); MCat(0,0.5)(<30,?6,3=dl,4:/CH3)
- ext(
- label.top("+",A7);
- drawarrow B3{dir(B3dir-90)}..
- {dir(B7dir+90)}0.4[B7s,B7e];
- )
- msize:=(1,0.7); MCat(1,0.5)(<30,?6,4://CH3)
- ext(
- labeloffset:=0bp;
- label.lrt("+",A3);
- )
- EXT(drawdblarrow (0.4w,0.5h)..(0.55w,0.5h);)
-endfont
sw_trimming:=1;
%***************************************************************************
beginfont("EN:Acetamiprid","MW:222.676")
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index 9fd36cb57f6..33067cd995e 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index d6d8bab65b7..d4de4fc7810 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2019.03.03
+% Molecular Coding Format manual by Akira Yamaji 2019.05.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -588,10 +588,10 @@ pk font,PNG,SVG,EPS or MDL MOL file.
defaultsize:=8bp;
MCat(0.25,0)(<30,Ph,{2,5}:N,3:/NH2,
2:red,5:blue,3=green)
- ext(label.lft("(draw)",p0+(0,0.9h));)
+ add(label.lft("(draw)",p0+(0,0.9h));)
atomfont:="cmr8"; % default:"draw"
MCat(1,0)(<30,Ph,{2,5}:N,3:/NH2)
- ext(label.lft("(cmr8)",p0+(0,0.9h));)
+ add(label.lft("(cmr8)",p0+(0,0.9h));)
\end{verbatim}
{\MCFformat=0 \MCFgraph}
%-----------------------------------------------------------------------------
@@ -1039,7 +1039,7 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
for i=1 step -0.25 until 0:
for j=0 step 0.25 until 1:
MCat(j,i)(Ph,4:N)
- ext(
+ add(
drawarrow((A1 shifted (aw,0))
rotated A1dir..A1);
label(decimal(mangle),
@@ -1054,61 +1054,9 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
\MCFgraph
%===============================================================================
\newpage
-\subsection{Function EXT()}
+\subsection{Function add()}
\begin{verbatim}
-(Add extra graphic to font)
-
- w: font width
- h: font height
- w0: font width-2xpart(fmargin)
- h0: font height-2ypart(fmargin)
- aw: atom font size
- em: label font size
- p0: fmargin
- n: molecular number
- p[m]: molecular origin position
- w[m]: molecular width
- h[m]: molecular height
- ratio_thickness_char:
- pen thickness / char width
-
-%----------------------------------------
-beginfont()
- fsize:=(70mm,30mm;)
- ratio_bond_width:=0.065;
- sw_solid:=1;
- %---------------------------------------
- MCat(0.1,0.5)
- (<-210,60`1,60`1,60`1,{1,3}=dl,
- 1:/R1,4:/R2^-60)
- ext(defaultscale:=0.6;
- label.bot("Diene",p0+(0.5w,0));)
- %---------------------------------------
- MCat(0.4,0.5)
- (<-30,-60`1,1=dl,1:/R3,2:/R4^60)
- ext(defaultscale:=0.6;
- label.bot("Dienophile",p0+(0.5w,0));)
- %---------------------------------------
- MCat(0.9,0.5)
- (<30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1)
- %---------------------------------------
- EXT(
- drawarrow (0.52w,0.5h)..(0.6w,0.5h);
- defaultscale:=0.7;
- label("+",(0.25w,0.5h));
- ratio_thickness_char:=0.125;
- label.bot("Diels-Alder Reaction",
- (0.5w,h));
- )
- %---------------------------------------
-endfont
-\end{verbatim}
-\MCFgraph
-%-----------------------------------------------------------------------------
-\newpage
-\subsection{Function ext()}
-\begin{verbatim}
-(Add extra graphic to molecule)
+(Add graphic to molecule)
w: molecular width
h: molecular height
@@ -1131,19 +1079,19 @@ beginfont()
%---------------------------------------
msize:=(1,0.7);
MCat(0,0.5)(<30,?6,3=dl,4:/CH3)
- ext(
+ add(
label.top("+",A7);
drawarrow B3{dir(B3dir-90)}..
{dir(B7dir+90)}0.4[B7s,B7e];
)
%---------------------------------------
MCat(1,0.5)(<30,?6,4://CH3)
- ext(
+ add(
labeloffset:=0bp;
label.lrt("+",A3);
)
%---------------------------------------
- EXT(
+ ext(
drawdblarrow (0.4w,0.5h)..(0.55w,0.5h);
)
%---------------------------------------
@@ -1163,6 +1111,58 @@ drawarrow & drawdblarrow:
\end{verbatim}
%-----------------------------------------------------------------------------
\newpage
+\subsection{Function ext()}
+\begin{verbatim}
+(Extra graphic to font)
+
+ w: font width
+ h: font height
+ w0: font width-2xpart(fmargin)
+ h0: font height-2ypart(fmargin)
+ aw: atom font size
+ em: label font size
+ p0: fmargin
+ n: molecular number
+ p[m]: molecular origin position
+ w[m]: molecular width
+ h[m]: molecular height
+ ratio_thickness_char:
+ pen thickness / char width
+
+%========================================
+ext(label(inf_EN,(.5w,0));) => all font
+%========================================
+beginfont()
+ fsize:=(70mm,30mm;); blength:=0.065;
+ %---------------------------------------
+ MCat(0.1,0.5)
+ (<-210,60`1,60`1,60`1,{1,3}=dl,
+ 1:/R1,4:/R2^-60)
+ add(defaultscale:=0.6;
+ label.bot("Diene",p0+(0.5w,0));)
+ %---------------------------------------
+ MCat(0.4,0.5)
+ (<-30,-60`1,1=dl,1:/R3,2:/R4^60)
+ add(defaultscale:=0.6;
+ label.bot("Dienophile",p0+(0.5w,0));)
+ %---------------------------------------
+ MCat(0.9,0.5)
+ (<30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1)
+ %---------------------------------------
+ ext(
+ drawarrow (0.52w,0.5h)..(0.6w,0.5h);
+ defaultscale:=0.7;
+ label("+",(0.25w,0.5h));
+ ratio_thickness_char:=0.125;
+ label.bot("Diels-Alder Reaction",
+ (0.5w,h));
+ )
+ %---------------------------------------
+endfont
+\end{verbatim}
+\MCFgraph
+%-----------------------------------------------------------------------------
+\newpage
\section{MCF example}
%-----------------------------------------------------------------------------
\subsection{Acetamiprid}
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
index 62d1377278c..d7345f5a1ef 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
index 9d40f3fbcac..bf4a8e9797e 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.03.17
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.05.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.40 or later
+%%% mcf2graph.mf it must be version 4.41 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -12,8 +12,7 @@
\mplibnumbersystem{double}%
\everymplib{%
if unknown Ph1: input mcf2graph.mf; fi
- sw_aux_out:=1;
- sw_label_emu:=1;
+ sw_calc:=1;
sw_fframe:=4;
max_blength:=4.5mm;
defaultfont:="uhvr8r";
@@ -44,14 +43,14 @@
beginfont("NO:1","EN:Chlorophyll a","MW:893.49")
msize:=(.9,.9);
MCat(0,0.5)(<54,
- |<=1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
- -2:\,54~dl,|,?5,2=dl,5:N,-2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,$5:#,
- -1:@,24,/*COO!^15,72,//O,$1:#,>|,
- 4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
+ |=1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
+ -2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,|,?5,5=d,5:N,-2:\~dl,$5:#,
+ -1:@,24,/*COO!^15,72,//O,$1:#,=|,||,
{2,9,15,20~zf}:/_,8:/!,14:\,!!,
- 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_,
+ 4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
+ 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -62,15 +61,16 @@
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
-|<=1,?5,{2,5}=dl,4:N,3:\,54~dl,
+|=1,?5,{2,5}=dl,4:N,3:\,54~dl,
|,?5,{2,4}=dl,5:N,
--2:\,54~dl,|,?5,2=dl,5:N,
--2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,$5:#,
--1:@,24,/*COO!^15,72,//O,$1:#,>|,
-4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
-{2,9,15,20~zf}:/_,8:/!,14:\,!!,
-21:@,-6~wf,!2,//O,!,O,!2,!!,
-|,!13,{1,5,9,13}:/_,
+-2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,
+|,?5,5=d,5:N,-2:\~dl,$5:#,
+-1:@,24,/*COO!^15,72,//O,$1:#,=|,||,
+ {2,9,15,20~zf}:/_,8:/!,14:\,!!,
+ 4:\`1.45,Mg,17:#,-1:@,11~vb:#,
+ -1:@,23~vb:#,
+ 21:@,-6~wf,!2,//O,!,O,!2,!!,
+|,!13,{1,5,9,13}:/_
\end{verbatim}
\end{minipage}
@@ -85,7 +85,7 @@ beginfont("EN:beta-Carotene","MW:536.888")
4:\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,
|,?6,6=dl,{6,2^35,2^-35}:/_
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -114,7 +114,7 @@ endfont
{4~wf^60,8~zf^60,18^35,18^-35}:/_,{1^60,5^180,16^60}:/*H,
14:\*,|,?5,{1,4}=dl,3:O
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -143,7 +143,7 @@ beginfont("NO:4","EN:Gibberellin A3","MW:346.37");
<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,13=dl,6=wf,8=wb,
5:@,40~zf`1,O,60,//O^180,14~zb:#,
2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -171,7 +171,7 @@ beginfont("EN:Morphine","MW:285.343")
7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:#,
15=d,6:/OH,8^180:*/H,12:/*OH
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -196,13 +196,13 @@ endfont
fsize:=(80mm,35mm);
beginfont("NO:5","EN:Erythromycin","MW:733.93");
MCat(0.8,0.5)(
- <30,|<=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:#,
+ <30,|=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,=|,1:#,
14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
$3:\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
$5:\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/NMeMe
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -213,8 +213,8 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93");
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
-<30,|<=1,<-120,60,60,60,-60,60,
-60,-60,60,60,60,-60,60,60,>|,1:#,
+<30,|=1,<-120,60,60,60,-60,60,
+60,-60,60,60,60,-60,60,60,=|,1:#,
14:O,13:/*Et,{1,9}://O,{2,10}:*/_,
{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
@@ -230,12 +230,12 @@ $5:\*^30`1.7,O,!,|,?6`.7,6:O,
fsize:=(80mm,35mm);
beginfont("EN:Paclitaxel","MW:853.918")
MCat(0.8,0.5)(
- ?6,5=d,3:@,|<=1,36,45,45,45,45,>|,$5:#,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
+ ?6,5=d,3:@,|=1,36,45,45,45,45,=|,$5:#,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
{4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
$1:\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
$7:\*,O,-45,//O,60,Ph,$11:*\,O,-60,//O,60,$12:\*^-15,O,60,//O,-60
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -246,7 +246,7 @@ endfont
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
-?6,5=d,3:@,|<=1,36,45,45,45,45,>|,$5:#,
+?6,5=d,3:@,|=1,36,45,45,45,45,=|,$5:#,
-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
{4^35,4^-35,6}:/_,{3^-60,15}:*/OH,
8:/*H^-60,9:*/_^60,10://O,
@@ -264,10 +264,10 @@ fsize:=(80mm,70mm);
beginfont("NO:6","EN:Vancomycin","MW:1449.25");
MCat(0.9,0)(
<30,
- |<=1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
+ |=1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,$1:#,
$7:@,$26:#,$1:@,120,//O,60,NH,60,/*H,*/COOH^180,-60,
- Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:#,>|,
+ Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:#,=|,
{3^40,6,9,12}://O,{2,5,8,11}:NH,
{1^180,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
$10:*\^-60,60,//O,!,NH2,
@@ -275,7 +275,7 @@ beginfont("NO:6","EN:Vancomycin","MW:1449.25");
$23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
-1:\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-5mm));
@@ -286,13 +286,13 @@ endfont;
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
-<30,|<=1,!12,{1,3,12}=zf,7=wf,
+<30,|=1,!12,{1,3,12}=zf,7=wf,
/H^-60,60,*/OH,60,Ph,-4:/Cl,
-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,
-3:\,/*OH,*/H^-60,$1:#,
$7:@,$26:#,$1:@,120,//O,60,NH,60,
/*H,*/COOH^180,-60,
-Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:#,>|,
+Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:#,=|,
{3^40,6,9,12}://O,{2,5,8,11}:NH,
{1^180,4^180}:*/H,
{7^-60,10^60,14^60}:/*H,
@@ -326,7 +326,7 @@ $23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
$36:@,-45~zf,O,30,SOO,30,"O{Na}",
$150:\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
)
- EXT(
+ ext(
label.lrt("("&inf_EN&")",(0,.8h));
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,.8h-5mm));
@@ -371,7 +371,7 @@ MCat(0, 0.05)(<30,O[-1],!0,//O,!3,//O,!,O[-1])
MCat(0, 0.55)(<30,O[-1],!0,//O,!,!~dr,!,//O,!,O[-1])
MCat(0, 1)(<30,O[-1],!0,//O,!3,//O,!,O[-1],3:/OH)
%-------------------------------------------------------------------------
-EXT(
+ext(
defaultfont:="uhvr8r";
defaultscale:=0.75;
ext_setup;
@@ -429,7 +429,7 @@ MCat(0.33,0.05)(<30,O[-1],!0,//O,!3,//O,!,"{S-CoA}")
MCat(0, 0.05)(<30,O[-1],!0,//O,!3,//O,!,O[-1])
MCat(0, 0.55)(<30,O[-1],!0,//O,!,!~dr,!,//O,!,O[-1])
MCat(0, 1)(<30,O[-1],!0,//O,!3,//O,!,O[-1],3:/OH)
-EXT(
+ext(
defaultfont:="uhvr8r";
defaultscale:=0.75;
ext_setup;
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 75deb69c4d4..12652c004bf 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.40 Copyright (c) 2013-2019 Akira Yamaji
+% mcf2graph ver 4.41 Copyright (c) 2013-2019 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,
@@ -18,10 +18,10 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% mcf2graph is METAFONT/METAPOST macro package convert
% Molecular Coding Format(MCF) to font(pk)/eps/sgv/png/mdl molfile
-%----------------------------------------------------------------------------------------------
+%--------------------------------------------------------------------------------------------------
% This package is located at : http://www.ctan.org/pkg/mcf2graph
% Suggestion or request mail to : mcf2graph@gmail.com
-%----------------------------------------------------------------------------------------------
+%--------------------------------------------------------------------------------------------------
% Set output no image file : mpost -s bboxmargin=0 FILENAME
% Set output first font only : mpost -s bboxmargin=1 FILENAME
% Set outputformat to "eps"(.mps) : mpost -s ahangle=0 FILENAME
@@ -36,7 +36,7 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message " This is mcf2graph ver 4.40 2019.03";
+message " This is mcf2graph ver 4.41 2019.05";
%-------------------------------------------------------------------------------------------------
newinternal char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_subst[][],
@@ -47,7 +47,7 @@ pair save_pair[],msize,mposition,fsize,fmargin,save_mposition;
picture mol_stru[];
path arrow_path,arrow_head;
%-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=0;
+char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_extall:=0;
sw_numberA:=sw_numberB:=sw_mframe:=sw_aux_out:=sw_expand:=sw_fframe:=sw_trimming:=0;
sw_aframe:=sw_rep_out:=sw_mol_out:=sw_subst_off:=sw_single:=sw_auxfix:=sw_arrow:=0;
numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20;
@@ -98,6 +98,7 @@ if (known green)and(known ahlength):
def printf expr s= write s to out_file_name enddef;
def # = enddef;
def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef;
+ def ext(text TXT)= sw_extall:=sw_calc:=1; def EXTALL = TXT enddef; enddef;
if atomfont="": atomfont:="draw"; fi % default atom font
if defaultfont="": defaultfont:="draw"; fi % default label font
%-----------------------------------------------------------------------------------------
@@ -106,6 +107,7 @@ else: f_MP:=0;
dotlabeldiam:=3bp;
def Cp(expr s) = enddef;
def color = transform enddef;
+ def ext(text TXT)= enddef;
sw_arrow:=0;
atomfont:="draw";
defaultfont:="draw";
@@ -125,7 +127,7 @@ ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; ratio_zebragap_bond:=0.
ratio_zebra_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.050;
offset_thickness:=0.2bp; offset_bond_gap:=0.3bp; offset_zebra_gap:=0.1bp;
offset_atom:=0.8pt; offset_wedge:=0.4bp;
-thickness_fframe:=0.2bp; thickness_mframe:=0.2bp; thickness_aframe:=0.1bp;
+thickness_fframe:=0.2bp; thickness_mframe:=0.2bp; thickness_aframe:=0.1bp;
max_blength:=10mm; blength:=0; mangle:=0;
%--------------------------------------------------------------------------------------------------
fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
@@ -151,7 +153,7 @@ 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_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,
+ sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc,sw_extall,
sw_aframe,sw_fframe,sw_subst_off,sw_single,sw_trimming,sw_arrow,sw_label_emu,
ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,
ratio_chain_ring,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond,ratio_thickness_char,
@@ -202,24 +204,41 @@ enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfont(text s)=
begingroup
- save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,blen,
+ save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,blen,ext,add,
cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,wdM,htM,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
posA,posM,lineB,sB,eB,angB,angA,wdA,dxA,lenB,ang_br,info;
numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],dx_A[];
pair posA[],posM[][];
- string info[],cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
+ string info[],sumA,s_tag,s_var,cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
%------------------------------------------------------------------------------------------------
+ def ext=ext_font enddef;
+ def add=add_mol enddef;
+ %------------------------------------------------------------------------------------------------
+ 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:="";
+ %------------------------------------------------------------------------------------------------
char_num:=char_num+1;
store_par(parameter_list);
for i:=1 upto max_inf_num: info[i]:=":"; endfor
f_ext:=inf_num:=cntM:=0;
for list=s: inf_num:=inf_num+1; info[inf_num]:=list; endfor
+ %------------------------------------------------------------------------------------------------
+ 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
+ %------------------------------------------------------------------------------------------------
mol_stru[0]:=nullpicture;
enddef;
%==================================================================================================
def endfont=
+ if (f_MP=1)and(sw_extall=1): ext_font(EXTALL); fi
if sw_trimming>=1:
nA:=nC:=4095; nB:=nD:=-4095;
for i=1 upto cntM:
@@ -240,12 +259,12 @@ def endfont=
if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0)
else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0;
fi
- if (sw_fframe=1)or(sw_fframe=3): EXT(draw_frame((0,0),w,h,thickness_fframe);) fi
- if (sw_fframe=2)or(sw_fframe=3): EXT(draw_frame(p0,w0,h0,thickness_fframe);) fi
- if sw_fframe=4: EXT(drawdot(0,0); drawdot(w,0); drawdot(w,h); drawdot(0,h);) fi
+ if (sw_fframe=1)or(sw_fframe=3): ext(draw_frame((0,0),w,h,thickness_fframe);) fi
+ if (sw_fframe=2)or(sw_fframe=3): ext(draw_frame(p0,w0,h0,thickness_fframe);) fi
+ if sw_fframe=4: ext(drawdot(0,0); drawdot(w,0); drawdot(w,h); drawdot(0,h);) fi
for i=1 upto cntM:
addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
- if sw_mframe=1: EXT(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi
+ if sw_mframe=1: ext(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi
endfor
if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi
endchar;
@@ -257,7 +276,7 @@ enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#,
- |,||,|<,>|,|<=,|:,:|,_,d,w,z,inside_def_MC;
+ |,||,|<,>|,|<=,|=,=|,|:,:|,_,d,w,z,inside_def_MC;
inside_def_MC:=1;
_:=Me; d:=db; w:=wf; z:=zf;
tertiarydef a=b == change_bond(a,b) enddef;
@@ -275,7 +294,9 @@ def set_def_MC=
def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef; def *\* == \~wv enddef;
def |: == (_push,0) enddef; def :| == (_pop,0) enddef;
def |< == (_push,1) enddef; def >| == (_pop,1) enddef;
- def |<=primary n == ``n,(_push,1) enddef;
+ def |<=primary n == ``n,(_push,0) enddef;
+ def |=primary n == (_push,0),``n enddef;
+ def =| == (_pop,0) enddef;
def | == (_push,2) enddef; def || == (_pop,2) 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;
@@ -333,13 +354,13 @@ vardef '''(text TXT)=
sub_int %------- Retern value -------
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def FR(expr a,b) =
+def fuse_ring(expr a,b) =
PA(_jp_bond,a) PA(_rot_ang,180) PA(_get_len,a) PA(_push,0)
PA(_chg_len,_ring_len) for i==1 upto b-2:: PA(_mk_bond,360 DIV b) endfor PA(_pop,0)
if a>=1:: PA(_cyc_eB,0) elseif a>=-999:: PA(_cyc_eB,a-b+2) else:: PA(_cyc_eB,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
-def FFR(expr a,b,c) =
+def fuse_ring_bonds(expr a,b,c) =
PA(_jp_bond,xpart(a)) PA(_rot_ang,180) PA(_push,0)
if b==6:: PA(_chg_len,0) for i==1 upto c-1:: PA(_mk_bond,60) endfor
elseif b==5:: if c==2:: PA(_chg_len,1.25) PA(_mk_bond,80)
@@ -348,7 +369,7 @@ def FFR(expr a,b,c) =
PA(_pop,0) if ypart(a)<=0:: PA(_cyc_eB,ypart(a)-c+1) else:: PA(_cyc_eB,ypart(a)) fi
enddef;
%-------------------------------------------------------------------------------------------------
-def FRR(expr a,b,c) =
+def fuse_ring_rate(expr a,b,c) =
PA(_jp_bond,a) PA(_rot_ang,180) PA(_push,0) PA(_chg_len,c DIV 10)
if b==5:: PA(_mk_bond,72-((c-9) MUL 1.5)) PA(_mk_bond,72+(c-9)) PA(_mk_bond,72+(c-9))
elseif b==6:: PA(_mk_bond,60-(c-8)) for i==1 upto 3:: PA(_mk_bond,60+((c-8) DIV 2)) endfor
@@ -365,16 +386,16 @@ vardef change_bond(expr a,b) =
if known b:: if numeric b::
if (b>=si)and(b<=bd_):: if b==dl:: PP(a,_dl) else:: PX(a)(_set_line,b) fi
elseif (b>=?3)and(b<=?20)::
- if a>=sub_int_start:: for i==1 upto cntD[a]:: FR(parD[a][i],b-?3+3) endfor
- else:: FR(a,b-?3+3)
+ if a>=sub_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
+ else:: fuse_ring(a,b-?3+3)
fi
- elseif b==Ph1:: FR(a,6) PA(_dl,-2) PA(_dl,-4)
- elseif b==Ph2:: FR(a,6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
+ elseif b==Ph1:: fuse_ring(a,6) PA(_dl,-2) PA(_dl,-4)
+ elseif b==Ph2:: fuse_ring(a,6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
elseif b==_jump_at:: PA(_jp_bond,a)
elseif b==_connect_at:: PA(_cyc_sB,a)
elseif comD[b][1]==_fuse::
- if comD[b][2]<=6:: FFR(a,parD[b][1],comD[b][2])
- elseif (comD[b][2]>=11)and(comD[b][2]<=15):: FRR(a,parD[b][1],comD[b][2])
+ if comD[b][2]<=6:: fuse_ring_bonds(a,parD[b][1],comD[b][2])
+ elseif (comD[b][2]>=11)and(comD[b][2]<=15):: fuse_ring_rate(a,parD[b][1],comD[b][2])
fi
fi
elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorB,cntC)
@@ -443,10 +464,12 @@ def ext_setup=
labeloffset:=3bp;
save em;
em=defaultscale*defaultsize;
- if (defaultfont="draw")or(f_MP=0)or(sw_label_emu=1):
+ if (f_MP=0)or(sw_label_emu=1):
save label,dotlabel;
- def label = label_emu enddef;
+ def label = label_emu enddef;
def dotlabel = dotlabel_emu enddef;
+ else:
+ defaultfont:="uhvr8r";
fi
if (sw_arrow=0)or(f_MP=0):
save drawarrow,drawdblarrow;
@@ -455,24 +478,7 @@ def ext_setup=
fi
enddef;
%--------------------------------------------------------------------------------------------------
-def EXT(text TXT)=
- begingroup
- save w,h,wd,ht,n,p,am,aw;
- pair p[];
- ext_setup;
- w:=xpart(fsize);
- h:=ypart(fsize);
- w0:=w-2margin_lr;
- h0:=h-2margin_tb;
- p0:=(margin_lr,margin_tb);
- aw:=atom_wd;
- n:=cntM;
- for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
- TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
- endgroup;
-enddef;
-%--------------------------------------------------------------------------------------------------
-def ext(text TXT)=
+def add_mol(text TXT)=
begingroup
save w,h,n,l,p,am,aw,A,B;
numeric A[]dir,B[]dir;
@@ -489,6 +495,23 @@ def ext(text TXT)=
endgroup;
enddef;
%--------------------------------------------------------------------------------------------------
+def ext_font(text TXT)=
+ begingroup
+ save w,h,wd,ht,n,p,am,aw;
+ pair p[];
+ ext_setup;
+ w:=xpart(fsize);
+ h:=ypart(fsize);
+ w0:=w-2margin_lr;
+ h0:=h-2margin_tb;
+ p0:=(margin_lr,margin_tb);
+ aw:=atom_wd;
+ n:=cntM;
+ for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
+ TXT addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
+ endgroup;
+enddef;
+%--------------------------------------------------------------------------------------------------
vardef label_emu@#(expr STR,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp
save oft,fx,fy,wds,sC,bA;
pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt;
@@ -706,7 +729,7 @@ def MC(text TXT)=
mol_stru[cntM]:=currentpicture;
clearit;
endgroup;
- if ((sw_aux_out=1)or(sw_rep_out=1)or(sw_mol_out>=1))and(f_MP=1): proc_calc_out; fi
+ if ((sw_aux_out=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1))and(f_MP=1): proc_calc; fi
%-----------------------------------------------------------------------------------------------
%%%% message "count of usr ="& decimal(sub_usr) &" "& decimal(sub_usr-sub_usr_start);
%%%% message "count of int ="& decimal(sub_int) &" "& decimal(sub_int-sub_int_start);
@@ -1164,7 +1187,7 @@ OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:='(N!,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!x2);
!NH!:='(!,NH,!); !CO!:='(!,//O,!); !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe);
!COOH:='(!,COOH); !CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
-!CHO:='(!,CHO); !NO2:='(!,NO2);
+!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !F:='(!,F);
!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl);
CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
%==================================================================================================
@@ -1383,22 +1406,13 @@ 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("C{H_3_}")("C","H","H","H"); STb("C{F_3_}")("C","F","F","F");
%==================================================================================================
-def proc_calc_out=
+def proc_calc=
begingroup
save warning_cnt,MWp,knownA,bondC,tmp_wtp,bond_cnt,cnt_hide_H;
numeric sumA[],bondC[],hideH[];
- string sumA,s_tag,s_var;
- 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;
+ string sumA;
+ cnt_hide_H:=warning_cnt:=num_MW:=num_MI:=MWp:=0;
%------------------------------------------------------------------------------------------
- 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;
@@ -1442,14 +1456,14 @@ def proc_calc_out=
nA:=tbl_atom_wt[i]/100*sumA[i];
MWp:=MWp+nA;
if (MWp<40)and(nA<40):
- MW_num:= MW_num+tbl_atom_wt[i]*sumA[i];
- MI_num:= MI_num+tbl_atom_mi[i]*sumA[i];
+ num_MW:= num_MW+tbl_atom_wt[i]*sumA[i];
+ num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
fi
cal_FM:=cal_FM&stripP(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
fi
endfor
- cal_MI:=substring (0,10) of decimal(MI_num);
- cal_MW:=substring (0,8) of decimal(MW_num);
+ cal_MI:=substring (0,10) of decimal(num_MI);
+ cal_MW:=substring (0,8) of decimal(num_MW);
if sw_aux_out=1: proc_auxfile_out; fi
if sw_rep_out=1: proc_report_out; fi
if sw_mol_out>=1: proc_mol_out; fi
@@ -1529,7 +1543,7 @@ def proc_report_out=
fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
printf "------------------------------------------------------------------";
printf " Weight Calc: " &cal_MW_str &" / Input: "
- if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi;
+ if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi;
printf " Fomula Calc: "&cal_FM&" / Input: "
if inf_FM<>"": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi;
printf "==================================================================";
generated by cgit v1.2.3 (git 2.39.1) at 2024-11-11 13:23:39 +0000