summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
Diffstat
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README3
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin255135 -> 257821 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf192
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin218519 -> 261290 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex285
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin121013 -> 121154 bytes
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf158
7 files changed, 476 insertions, 162 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index baee7bb54ab..9ef938a6e31 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 : 3.58 / 2015-08-18
+ version : 3.59 / 2015-08-23
E-mail : akira.yamaji5@gmail.com
Located at : http://mirror.ctan.org/pkg/graphics/mcf2graph
Home page : http://molecoding.cocolog-nifty.com/blog/
@@ -112,3 +112,4 @@
ver. 3.55 / 2015-08-04 support luamplib(v2.11), renew mcf_mplib_exa.tex
ver. 3.57 / 2015-08-14 improve AUX file format
ver. 3.58 / 2015-08-18 improve calculation of molecular formula and weight
+ ver. 3.59 / 2015-08-23 update MCF syntax manual
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index 9d831190ce9..7e89736b122 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_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index 73c56ca6c5f..a54ac1373d1 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2015.8.7
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2015.8.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
input mcf2graph.mf;
%-----------------------------------------------------------------------
@@ -8,7 +8,7 @@ font_ht#:=30mm#;% font height
max_bond_width:=0.18;
%-----------------------------------------------------------------------
sw_logout:=0;
-sw_frame:=0;
+sw_mol_frame:=0;
sw_expand:=0;
sw_start_vector:=0;
%%%%%sw_checklist:=1;
@@ -217,43 +217,6 @@ beginfont("EN:Inline definition")
MCf(^^30,!3,/'(!,/Me,!,OH),!3)
endfont
%***********************************************************************
-beginfont("EN:Switwch start vector")
- sw_start_vector:=0;
- MCd(.7,.7)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
- sw_start_vector:=1;
- MCd(.7,.7)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch numberingA")
- sw_numberA:=1;
- sw_start_vector:=1;
- MCf(^^30,?6,-4=?6,-3\,!,?6,#10:/Et)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch numberingB")
- sw_numberB:=1;
- sw_start_vector:=1;
- MCf(^^30,?6,-4=?6,-3\,!,?6,#10:/Et)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch Frame")
- MCd(.7,.7)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
- sw_frame:=1;
- MCd(.7,.7)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch Solid ratio")
- MCd(.7,.7)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
- sw_solid:=1; ratio_bond_width:=0.08;
- MCd(.7,.7)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
-endfont
-%***********************************************************************
-beginfont("EN:Switwch Expand")
- MCd(.6,.6)(0, 0)(^^30,Ph,4:/COOH,3:/NH2)
- sw_expand:=1;
- MCd(.6,.6)(1, 1)(^^30,Ph,4:/COOH,3:/NH2)
-endfont
-%***********************************************************************
beginfont("EN:Ampicillin")
MCf(^^45,
?4,2:N,2=??5,-1:S,
@@ -291,13 +254,158 @@ beginfont("EN:Lycorine")
)
endfont
%***********************************************************************
-beginfont("EN:Gibberellin");
+beginfont("EN:Gibberellin A3");
MCf(
^^12,?6`1.3,3=??5,9=??7,12\^160`1.6,&8,
4\^155~zf`-1.2,O,55,//O^180`1,&2~zb,
- 11=wf,13=wb,7:/COOH,11://Me,1:*/OH,12:/*OH,2:*/Me,
+ 5=dl,11=wf,13=wb,7:/COOH,11://Me,1:*/OH,12:/*OH,2:*/Me,
@(3^-60,9^60)*/H
)
-endfont;
+endfont
+%***********************************************************************
+font_wd#:=30mm#;%
+font_ht#:=20mm#;%
+beginfont("EN:Font size")
+ sw_font_frame:=1;
+ MCf(^^30,
+ ?6,-4=??5,$(3,8)dl,@(2,6,7,9)N,
+ @(2,6,9)/Me,@(1,5)//O)
+endfont
+font_wd#:=60mm#;
+font_ht#:=30mm#;
+%***********************************************************************
+beginfont("EN:max_bond_width")
+ sw_mol_frame:=1;
+ max_bond_width:=0.10;
+ MCd(1,1)(0, .5)(^^30,Ph)
+ max_bond_width:=0.15;
+ MCd(1,1)(.33, .5)(^^30,Ph)
+ max_bond_width:=0.30;
+ MCd(1,1)(1, .5)(^^30,Ph)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_thickness_bond")
+ ratio_thickness_bond:=0.005;
+ MCd(.6,.6)(0, .5)(^^30,Ph)
+ ratio_thickness_bond:=0.015;
+ MCd(.6,.6)(.5, .5)(^^30,Ph)
+ ratio_thickness_bond:=0.03;
+ MCd(.6,.6)(1, .5)(^^30,Ph)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_char_bond")
+ ratio_char_bond:=1.0;
+ MCd(.6,.6)(0, .5)(^^30,?6,5:O,2:NH)
+ ratio_char_bond:=1.5;
+ MCd(.6,.6)(.5, .5)(^^30,?6,5:O,2:NH)
+ ratio_char_bond:=2.0;
+ MCd(.6,.6)(1, .5)(^^30,?6,5:O,2:NH)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_bondgap_bond")
+ ratio_bondgap_bond:=0.10;
+ MCd(.6,.6)(0, .5)(^^30,Ph)
+ ratio_bondgap_bond:=0.15;
+ MCd(.6,.6)(.5, .5)(^^30,Ph)
+ ratio_bondgap_bond:=0.20;
+ MCd(.6,.6)(1, .5)(^^30,Ph)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_atom_bond")
+ ratio_atom_bond:=0.25;
+ MCd(.6,.6)(0, .5)(^^30,?6,@(2,5)O)
+ ratio_atom_bond:=0.33;
+ MCd(.6,.6)(.5, .5)(^^30,?6,@(2,5)O)
+ ratio_atom_bond:=0.45;
+ MCd(.6,.6)(1, .5)(^^30,?6,@(2,5)O)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_chain_ring")
+ ratio_chain_ring:= 0.4;
+ MCd(.6,.6)(0, .5)(^^30,?6,5:/Et)
+ ratio_chain_ring:= 0.66;
+ MCd(.6,.6)(.5, .5)(^^30,?6,5:/Et)
+ ratio_chain_ring:= 1;
+ MCd(.6,.6)(1, .5)(^^30,?6,5:/Et)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_wedge_bond")
+ ratio_wedge_bond:=0.1;
+ MCd(.6,.6)(0, .5)(^^30,?6,5:*/Me)
+ ratio_wedge_bond:=0.15;
+ MCd(.6,.6)(.5, .5)(^^30,?6,5:*/Me)
+ ratio_wedge_bond:=0.2;;
+ MCd(.6,.6)(1, .5)(^^30,?6,5:*/Me)
+endfont
+%***********************************************************************
+beginfont("EN:ratio_zebra_gap")
+ ratio_zebra_gap:=0.06;
+ MCd(.6,.6)(0, .5)(^^30,Ph,5:/*Me`1)
+ ratio_zebra_gap:=0.12;
+ MCd(.6,.6)(.5, .5)(^^30,Ph,5:/*Me`1)
+ ratio_zebra_gap:=0.20;
+ MCd(.6,.6)(1, .5)(^^30,Ph,5:/*Me`1)
+endfont
+%***********************************************************************
+beginfont("EN:Switwch start vector")
+ sw_start_vector:=0;
+ MCd(.7,.7)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
+ sw_start_vector:=1;
+ MCd(.7,.7)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
+endfont
+%***********************************************************************
+beginfont("EN:Switwch numberingA")
+ sw_numberA:=1;
+ sw_start_vector:=1;
+ MCf(^^30,?6,-4=?6,-3\,!,?6,#10:/Et)
+endfont
+%***********************************************************************
+beginfont("EN:Switwch numberingB")
+ sw_numberB:=1;
+ sw_start_vector:=1;
+ MCf(^^30,?6,-4=?6,-3\,!,?6,#10:/Et)
+endfont
+%***********************************************************************
+beginfont("EN:Switwch font frame")
+ sw_font_frame:=1;
+ MCf(^^30,Ph,4:/Cl,3:/F)
+endfont
+%***********************************************************************
+beginfont("EN:Switwch molecular frame")
+ MCd(.7,.7)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
+ sw_mol_frame:=1;
+ MCd(.7,.7)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
+endfont
+%***********************************************************************
+%%beginfont("EN:Switwch atom frame")
+%% sw_atom_frame:=1;
+%% MCf(^^30,Ph,4:/COOH,3:/OH)
+%%endfont
+%***********************************************************************
+beginfont("EN:Switwch Solid ratio")
+ MCd(.7,.7)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
+ sw_solid:=1; ratio_bond_width:=0.08;
+ MCd(.7,.7)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
+endfont
+%***********************************************************************
+beginfont("EN:Switwch Expand")
+ MCd(.6,.6)(0, 0)(^^30,Ph,4:/COOH,3:/NH2)
+ sw_expand:=1;
+ MCd(.6,.6)(1, 1)(^^30,Ph,4:/COOH,3:/NH2)
+endfont
+%***********************************************************************
+beginfont("EN:MCd()")
+ sw_font_frame:=1;
+ sw_mol_frame:=1;
+ MCd(1,.8)(0.2,0.9)(^^30,Ph,2:/OH,5:/NH2)
+ sw_mol_frame:=1;
+ MCd(1,.8)(0.8,0.1)(^^30,Ph,2:/OH,5:/NH2)
+endfont
+%***********************************************************************
+beginfont("EN:MCf()")
+ sw_font_frame:=1;
+ sw_mol_frame:=1;
+ MCf(^^30,Ph,2:/OH,5:/NH2)
+endfont
%***********************************************************************
bye
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index 001fc33fdb9..e698bd9a2d8 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 cbb6bd21c4f..2896e9e0a06 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -495,59 +495,218 @@ Insert user defined substructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Switch Start Vector}
+\MCFtitle{Example(1) Ampicillin}
\begin{verbatim}
- MCd(.8,.8)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
- sw_start_vector:=1;
- MCd(.8,.8)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
+ ^^45,
+ ?4,2:N,2=??5,-1:S,
+ @(3^45,4^-45)/*H,1://O^15,
+ 5:/*COOH^-18,@(6^35,6^-35)/Me,
+ 4\^75,NH,!,//O,!,NH,!,Ph
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Switch NumberingA}
+\MCFtitle{Example(2) Cholesterol}
\begin{verbatim}
- sw_numberA:=1;
- MCf(^^30,
- Ph,-4=Ph1,-3\,!,Ph,10:/Et)
+ ^^30,
+ ?6,$(-4,-2)??6,-4=??5,7=dl,
+ 1:*/OH,@(4,12)*/Me^60,9:*/H^60,
+ 10:/*H^180,@(11,-1)/*H^-60,
+ -1\^17,/*Me,!4,/Me,!,
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Switch NumberingB}
+\MCFtitle{Example(3) alfa-Tocopherol}
\begin{verbatim}
- sw_numberB:=1;
- MCf(^^30,
- Ph,-4=Ph1,-3\,!,Ph,10:/Et)
+ ^^30,
+ Ph,3=??6,
+ 7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,
+ 8\,!12,@(4,8)/*Me,12:/Me
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Switch Frame}
+\MCFtitle{Example(4) Caffeine}
\begin{verbatim}
- MCd(.8,.8)(0,0)(^^30,Ph,4:/Cl,3:/F)
- sw_frame:=1;
- MCd(.8,.8)(1,1)(^^30,Ph,4:/Cl,3:/F)
+ ^^30,
+ ?6,-4=??5,$(3,8)dl,@(2,6,7,9)N,
+ @(2,6,9)/Me,@(1,5)//O
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Switch Solid ratio}
+\MCFtitle{Example(5) Lycorine}
+\begin{verbatim}
+
+ ^^30,
+ Ph,-4=??6,-2=??6,6=??5,(9,12)=??5[3],
+ 13=dl,8:N,@(15,17)O,
+ 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Example(6) Gibberellin}
+\begin{verbatim}
+
+ ^^12,
+ ?6`1.3,3=??5,9=??7,12\^160`1.6,&8,
+ 4\^155~zf`-1.2,O,55,//O^180`1,&2~zb,
+ 5=dl,11=wf,13=wb,7:/COOH,11://Me,1:*/OH,
+ 12:/*OH,2:*/Me,@(3^-60,9^60)*/H
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Font size}
+\begin{verbatim}
+ font_wd#:=30mm#;
+ font_ht#:=20mm#;
+ beginfont("EN:Caffeine")
+ sw_font_frame:=1;
+ MCf(^^30,?6,-4=??5,$(3,8)dl,@(2,6,7,9)N,
+ @(2,6,9)/Me,@(1,5)//O)
+ endfont
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Max ratio bond/width length}
+\begin{verbatim}
+ max_bond_width:=0.10;
+ MCd(1,1)(0, .5)(^^30,Ph)
+ max_bond_width:=0.15; %<<== default ==>>
+ MCd(1,1)(.33, .5)(^^30,Ph)
+ max_bond_width:=0.30;
+ MCd(1,1)(1, .5)(^^30,Ph)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio thickness/bond length}
+\begin{verbatim}
+ratio_thickness_bond:= 0.005;
+MCd(.6,.6)(0, .5)(^^30,Ph)
+ratio_thickness_bond:= 0.015; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,Ph)
+ratio_thickness_bond:= 0.030;
+MCd(.6,.6)(1, .5)(^^30,Ph)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio char/bond thickness}
+\begin{verbatim}
+ratio_char_bond:=1.0;
+MCd(.6,.6)(0, .5)(^^30,?6,5:O,2:NH)
+ratio_char_bond:=1.5; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,?6,5:O,2:NH)
+ratio_char_bond:=2.0;
+MCd(.6,.6)(1, .5)(^^30,?6,5:O,2:NH)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio bondgap/bond length}
+\begin{verbatim}
+ratio_bondgap_bond:= 0.10;
+MCd(.6,.6)(0, .5)(^^30,Ph)
+ratio_bondgap_bond:= 0.15; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,Ph)
+ratio_bondgap_bond:= 0.20;
+MCd(.6,.6)(1, .5)(^^30,Ph)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio atom/bond length}
+\begin{verbatim}
+ratio_atom_bond:= 0.25;
+MCd(.6,.6)(0, .5)(^^30,?6,@(2,5)O)
+ratio_atom_bond:= 0.36; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,?6,@(2,5)O)
+ratio_atom_bond:= 0.45;
+MCd(.6,.6)(1, .5)(^^30,?6,@(2,5)O)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio chain/ring length}
+\begin{verbatim}
+ratio_chain_ring:= 0.4;
+MCd(.6,.6)(0, .5)(^^30,?6,5:/Et)
+ratio_chain_ring:= 0.66; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,?6,5:/Et)
+ratio_chain_ring:= 1.0;
+MCd(.6,.6)(1, .5)(^^30,?6,5:/Et)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio wedge/bond length}
+\begin{verbatim}
+ratio_wedge_bond:=0.10;
+MCd(.6,.6)(0, .5)(^^30,?6,5:*/Me)
+ratio_wedge_bond:=0.15; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,?6,5:*/Me)
+ratio_wedge_bond:=0.20;;
+MCd(.6,.6)(1, .5)(^^30,?6,5:*/Me)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Ratio zebra gap/bond length}
+\begin{verbatim}
+ratio_zebra_gap:=0.06;
+MCd(.6,.6)(0, .5)(^^30,Ph,5:/*Me`1)
+ratio_zebra_gap:=0.12; %<<== default ==>>
+MCd(.6,.6)(.5, .5)(^^30,Ph,5:/*Me`1)
+ratio_zebra_gap:=0.20;
+MCd(.6,.6)(1, .5)(^^30,Ph,5:/*Me`1)
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Switch Start Vector}
\begin{verbatim}
MCd(.8,.8)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
- sw_solid:=1; ratio_bond_width:=0.08;
+ sw_start_vector:=1;
MCd(.8,.8)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
\end{verbatim}
\end{minipage}
@@ -555,92 +714,110 @@ Insert user defined substructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Switch Expand}
+\MCFtitle{Switch NumberingA}
\begin{verbatim}
- MCd(.6,.6)(0,0)(^^30,Ph,4:/COOH,3:/NH2)
- sw_expand:=1;
- MCd(.6,.6)(1,1)(^^30,Ph,4:/COOH,3:/NH2)
+ sw_numberA:=1;
+ MCf(^^30,
+ Ph,-4=Ph1,-3\,!,Ph,10:/Et)
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Example(1) Ampicillin}
+\MCFtitle{Switch NumberingB}
\begin{verbatim}
- ^^45,
- ?4,2:N,2=??5,-1:S,
- @(3^45,4^-45)/*H,1://O^15,
- 5:/*COOH^-18,@(6^35,6^-35)/Me,
- 4\^75,NH,!,//O,!,NH,!,Ph
+ sw_numberB:=1;
+ MCf(^^30,
+ Ph,-4=Ph1,-3\,!,Ph,10:/Et)
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Example(2) Cholesterol}
+\MCFtitle{Switch font frame}
\begin{verbatim}
- ^^30,
- ?6,$(-4,-2)??6,-4=??5,7=dl,
- 1:*/OH,@(4,12)*/Me^60,9:*/H^60,
- 10:/*H^180,@(11,-1)/*H^-60,
- -1\^17,/*Me,!4,/Me,!,
+ sw_font_frame:=1;
+ MCf(^^30,Ph,4:/Cl,3:/F)
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Example(3) alfa-Tocopherol}
+\MCFtitle{Switch molecular frame}
\begin{verbatim}
- ^^30,
- Ph,3=??6,
- 7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,
- 8\,!12,@(4,8)/*Me,12:/Me
+ MCd(.8,.8)(0,0)(^^30,Ph,4:/Cl,3:/F)
+ sw_mol_frame:=1;
+ MCd(.8,.8)(1,1)(^^30,Ph,4:/Cl,3:/F)
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
+%%\begin{minipage}[t][38mm]{100mm}
+%%\MCFtitle{Switch atom frame}
+%%\begin{verbatim}
+%%
+%% sw_atom_frame:=1;
+%% MCf(^^30,Ph,4:/COOH,3:/OH)
+%%\end{verbatim}
+%%\end{minipage}
+%%\MCFstructure
+%%\vspace{6mm}\\
+%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Example(4) Caffeine}
+\MCFtitle{Switch Solid ratio}
\begin{verbatim}
- ^^30,
- ?6,-4=??5,$(3,8)dl,@(2,6,7,9)N,
- @(2,6,9)/Me,@(1,5)//O
+ MCd(.8,.8)( 0, 0)(^^30,Ph,4:/Cl,3:/F)
+ sw_solid:=1; ratio_bond_width:=0.08;
+ MCd(.8,.8)( 1, 1)(^^30,Ph,4:/Cl,3:/F)
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Example(5) Lycorine}
+\MCFtitle{Switch Expand}
\begin{verbatim}
- ^^30,
- Ph,-4=??6,-2=??6,6=??5,(9,12)=??5[3],
- 13=dl,8:N,@(15,17)O,
- 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH
+ MCd(.6,.6)(0,0)(^^30,Ph,4:/COOH,3:/NH2)
+ sw_expand:=1;
+ MCd(.6,.6)(1,1)(^^30,Ph,4:/COOH,3:/NH2)
\end{verbatim}
\end{minipage}
\MCFstructure
\vspace{6mm}\\
%-----------------------------------------------------------------------------
\begin{minipage}[t][38mm]{100mm}
-\MCFtitle{Example(6) Gibberellin}
+\MCFtitle{Function MCd}
\begin{verbatim}
+ MCd(1,0.8)(0.2,0.9)(^^30,Ph,2:/OH,5:/NH2)
+ MCd(1,0.8)(0.8,0.1)(^^30,Ph,2:/OH,5:/NH2)
+
+ MCd(a,b)(c,d)(MCF)
+ a: ratio molecular width/font width
+ b: ratio molecular hight/font hight
+ c: x axis position d:y axis position
+\end{verbatim}
+\end{minipage}
+\MCFstructure
+\vspace{6mm}\\
+%-----------------------------------------------------------------------------
+\begin{minipage}[t][38mm]{100mm}
+\MCFtitle{Function MCf}
+\begin{verbatim}
+
+ MCf(^^30,Ph,2:/OH,5:/NH2)
+
+ MCf(MCF) : MCd(1,1)(0.5,0.5)(MCF)
- ^^12,
- ?6`1.3,3=??5,9=??7,12\^160`1.6,&8,
- 4\^155~zf`-1.2,O,55,//O^180`1,&2~zb,
- 11=wf,13=wb,7:/COOH,11://Me,1:*/OH,
- 12:/*OH,2:*/Me,@(3^-60,9^60)*/H
\end{verbatim}
\end{minipage}
\MCFstructure
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 9b15d30275a..3c4a208015f 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/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 0263485267c..8576614b35c 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 3.58 Copyright (c) 2013-2015 Akira Yamaji
+% mcf2graph ver 3.59 Copyright (c) 2013-2015 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,
@@ -42,9 +42,10 @@ path pA,pB,pC,pT;
string info[],tblA[],com_str[],calc_formula,mp_log_name,mol_name,mol_formula,calc_weight_str;
picture atom_font[],chem_structure,temp_picture;
%-------------------------------------------------------------------------------------------------
-sw_numberA:=sw_numberB:=sw_frame:=sw_logout:=sw_solid:=sw_expand:=sw_start_vector:=0;
-sw_atom_frame:=sw_checklist:=sw_MOLfile:=char_num:=str_cnt:=size_changed:=proc_end:=0;
-sw_info_file:=sw_info_char:=1; sw_info_lenx:=sw_info_leny:=sw_info_weight:=sw_info_formula:=0;
+sw_numberA:=sw_numberB:=sw_mol_frame:=sw_logout:=sw_solid:=sw_expand:=sw_start_vector:=0;
+sw_font_frame:=sw_atom_frame:=sw_checklist:=sw_MOLfile:=0;
+sw_info_file:=sw_info_char:=1; sw_info_lenx:=sw_info_leny:=sw_info_weight:=sw_info_formula:=0;
+char_num:=str_cnt:=size_changed:=proc_end:=0;
if known green: f_MP:=1;
mp_log_name:=jobname&"-info.aux";
if ahlength=1: proc_end:=1; fi % first molecular only
@@ -69,11 +70,11 @@ clearit; chem_structure:=currentpicture;
let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =;
?3:=?20:=??3:=??20:=Ph:=Ph1:=Ph2:=ph:=ph1:=ph2:=hz:=0; vt:=1;
first_def_number:=500; user_def_number:=2500; ab_def_number:=3000; unit_e:=1/2048;
-lr_margin:=tb_margin:=0.4mm; ratio_cr:=-0.66; ratio_atom_bond:=0.33;
-ratio_thickness_bond:=0.015; offset_atom#:=0.7pt#; max_bond_width:=0.15;
-ratio_pen_wd:=1.4; ratio_bondgap_bond:=0.15; ratio_zebra_gap:=0.12;
-ratio_zebra_black:=0.4; ratio_wedge_bond:=0.15; font_gap:=.066;
-offset_thick#:=0.2pt#; offset_gap#:=0.3pt#; offset_zebra_gap#:=0.1pt#;
+lr_margin:=tb_margin:=0.4mm; ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36;
+ratio_thickness_bond:=0.015; offset_atom#:=0.8pt#; max_bond_width:=0.25;
+ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; ratio_zebra_gap:=0.12;
+ratio_zebra_black:=0.4; ratio_wedge_bond:=0.15; font_gap:=.066;
+offset_thick#:=0.2pt#; offset_gap#:=0.3pt#; offset_zebra_gap#:=0.1pt#;
par_s=ASCII("{"); par_e=ASCII("}"); score_u=ASCII("_"); hat=ASCII("^");
max_info_num:=12; for i:=1 upto max_info_num: info[i]:=":"; endfor
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
@@ -83,15 +84,18 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li
_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,_size_a);
def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,zf,zb,ov,dt,no,ar,vf,vb,wv,nl);
%-------------------------------------------------------------------------------------------------
-def parameter_list= sw_checklist,sw_numberA,sw_numberB,sw_frame,sw_logout,sw_solid,sw_expand,
- sw_MOLfile,sw_start_vector,sw_atom_frame,lr_margin,tb_margin,ratio_atom_bond,ratio_thickness_bond,
- ratio_cr,offset_atom,max_bond_width,ratio_pen_wd,ratio_bondgap_bond,ratio_zebra_black,
- ratio_zebra_gap,ratio_wedge_bond,font_gap,offset_zebra_gap,offset_gap,offset_thick enddef;
+def parameter_list= sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_logout,sw_solid,sw_expand,
+ sw_MOLfile,sw_start_vector,sw_atom_frame,sw_font_frame,
+ lr_margin,tb_margin,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,
+ ratio_chain_ring,offset_atom,max_bond_width,ratio_bondgap_bond,ratio_zebra_black,
+ ratio_zebra_gap,ratio_wedge_bond,font_gap,offset_zebra_gap,offset_gap,offset_thick
+enddef;
%-------------------------------------------------------------------------------------------------
nA:=0; for list=parameter_list: st_p[incr nA]:=list; endfor
def store_par(text t)= nA:=0; for list=t: if st_p[incr nA]<>list: st_p[nA]:=list; fi endfor enddef;
def restore_par(text t)= nA:=0;
- forsuffixes list=t: if list<>st_p[incr nA]: list:=st_p[nA]; fi endfor enddef;
+ forsuffixes list=t: if list<>st_p[incr nA]: list:=st_p[nA]; fi endfor
+enddef;
%-------------------------------------------------------------------------------------------------
def beginfont(text s)= mol_name:=mol_formula:=""; len_x:=len_y:=cntA:=info_num:=mol_weight:=0;
store_par(parameter_list); ratio_bond_width:=1mm#/font_wd#;
@@ -100,11 +104,11 @@ def beginfont(text s)= mol_name:=mol_formula:=""; len_x:=len_y:=cntA:=info_num:
if substring (0,2) of list="FM": mol_formula:=substring (3,length(list)) of list; fi
if substring (0,2) of list="MW": mol_weight:=scantokens(substring (3,length(list)) of list); fi
endfor
- beginchar(char_num,font_wd#,font_ht#,0); clearit; enddef;
+ beginchar(char_num,font_wd#,font_ht#,0); clearit;
+enddef;
%-------------------------------------------------------------------------------------------------
def endfont=
- if sw_frame=1: AUX(draw_frame(len_x,len_y,(min_x,min_y),0.2pt);) fi
- if sw_start_vector=1: AUX(start_vector) fi
+ if sw_font_frame=1: AUX(0,0)(draw_frame(font_wd,font_ht,(0,0),0.2pt);) fi
if (sw_logout=1)or(sw_checklist=1)or(sw_MOLfile=1): mol_check; fi
if sw_logout=1: logfile_out; fi
if sw_checklist=1: checklist_out; fi
@@ -116,15 +120,16 @@ def endfont=
if proc_end=1: scantokens("bye"); fi
enddef;
%-------------------------------------------------------------------------------------------------
-def size_setup= BL# := font_wd#*ratio_bond_width;
- wedge_wd# := ratio_wedge_bond*BL#;
+def size_setup= BL# := font_wd#*ratio_bond_width;
+ wedge_wd# := ratio_wedge_bond*BL#;
zebra_gap# := ratio_zebra_gap*BL#+offset_zebra_gap#;
- AL# := ratio_atom_bond*BL#+offset_atom#;
- gap# := ratio_bondgap_bond*BL#+offset_gap#;
- pen_wd# := ratio_thickness_bond*BL#+offset_thick#;
- Apen_wd# := ratio_pen_wd*pen_wd#;
- define_pixels(BL,zebra_gap,wedge_wd,AL,gap,pen_wd,Apen_wd,font_wd,font_ht);
- font_size_setup; enddef;
+ AL# := ratio_atom_bond*BL#+offset_atom#;
+ gap# := ratio_bondgap_bond*BL#+offset_gap#;
+ bond_pen_wd# := ratio_thickness_bond*BL#+offset_thick#;
+ char_pen_wd# := ratio_char_bond*bond_pen_wd#;
+ define_pixels(BL,zebra_gap,wedge_wd,AL,gap,bond_pen_wd,char_pen_wd,font_wd,font_ht);
+ font_size_setup;
+enddef;
%-------------------------------------------------------------------------------------------------
def scaling= min_x:=min_y:= 4095.999; max_x:=max_y:=-4095.999;
for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]);
@@ -150,14 +155,16 @@ enddef;
def resize(expr WD,HT)=
if (len_y/len_x)>(font_ht/font_wd): factor:=(font_ht*HT-2tb_margin)/len_y;
else: factor:=(font_wd*WD-2lr_margin)/len_x; fi
- ratio_bond_width:=ratio_bond_width*factor; len_x:=len_x*factor; len_y:=len_y*factor; enddef;
+ ratio_bond_width:=ratio_bond_width*factor; len_x:=len_x*factor; len_y:=len_y*factor;
+enddef;
%-------------------------------------------------------------------------------------------------
for i=1 upto 128: f_FON[i]=0; endfor asc0:=ASCII("0"); asc9:=ASCII("9");
def font_use_check=
for i=1 upto 128: if f_FON[i]<>0: f_FON[i]:=0; fi endfor
if (sw_numberA=1)or(sw_numberB=1): for j=asc0 upto asc9: f_FON[j]:=1; endfor
else: for i=1 upto cntA: if strA[i]<>0: for j=0 upto length(com_str[strA[i]])-1:
- f_FON[ASCII(pic_c(j,com_str[strA[i]]))]:=1; endfor fi endfor fi enddef;
+ f_FON[ASCII(pic_c(j,com_str[strA[i]]))]:=1; endfor fi endfor fi
+enddef;
%-------------------------------------------------------------------------------------------------
vardef '(text s)= ''(incr mc_num)(s); mc_num enddef;
def set_def_MC=
@@ -198,14 +205,16 @@ enddef;
%-------------------------------------------------------------------------------------------------
def !?(expr a)(expr b)(expr c) = PB(_jp_bond,a) PB(_get_len,a) PB(_push,c)
PB(_chg_len,_ring_len) for i==1 upto b-2:: PB(_mk_bond,360 DIV b) endfor PB(_pop,c)
- if a>=1:: PB(_cyc_eB,0) elseif a<=0:: PB(_cyc_eB,a-b+2) else:: PB(_cyc_eB,a) fi enddef;
+ if a>=1:: PB(_cyc_eB,0) elseif a<=0:: PB(_cyc_eB,a-b+2) else:: PB(_cyc_eB,a) fi
+enddef;
%-------------------------------------------------------------------------------------------------
def !!?(expr a)(expr b)(expr c)(expr n) = PB(_jp_bond,xpart(a)) PB(_push,n)
if b==6:: PB(_chg_len,0) for i==1 upto c-1:: PB(_mk_bond,60) endfor
elseif b==5:: if c==2:: PB(_chg_len,1.25) PB(_mk_bond,80)
elseif c==3:: PB(_chg_len,1.1) PB(_mk_bond,78) PB(_mk_bond,72) fi
elseif b==4:: PB(_chg_len,1.225) PB(_mk_bond,105) fi
- PB(_pop,n) if ypart(a)<=0:: PB(_cyc_eB,ypart(a)-c+1) else:: PB(_cyc_eB,ypart(a)) fi enddef;
+ PB(_pop,n) if ypart(a)<=0:: PB(_cyc_eB,ypart(a)-c+1) else:: PB(_cyc_eB,ypart(a)) fi
+enddef;
%-------------------------------------------------------------------------------------------------
def PB(expr b,c)= comMC[ab_num][incr cntBS]:=b; parMC[ab_num][cntBS]:=c; enddef;
def $$(text t)(expr e) = begingroup save cntBS; cntBS:=0; ab_num:=ab_num+1;
@@ -262,17 +271,19 @@ def ps_get(expr n)= cntC:=cntMC[0]; cntPS:=cntP;
if ps_rot[i]<>0: PS(_rot_ang,ps_rot[i]) fi
if ps_env[i]<>hz: PS(_chg_env,ps_env[i]) fi
if (ps_line[i]<>0)and(ps_line[i]<>nl): PS(_tmp_line,ps_line[i]) fi
- if ps_len[i]<>ratio_cr: PS(_tmp_len,ps_len[i]) fi PS(_chg_len,ratio_cr)
+ if ps_len[i]<>chainRT: PS(_tmp_len,ps_len[i]) fi PS(_chg_len,chainRT)
if ps_line[i]<>nl: if ps_line[i]=no: PS(_adj_ang,0) fi PS(_mk_bond,0) fi
for j=1 upto cntMC[ps_com[i]]: PS(comMC[ps_com[i]][j],parMC[ps_com[i]][j]) endfor
PS(_pop,1) PS(_term,0)
endfor
- proc_atom(cntC+1); if cntP>cntPS: ps_get(cntPS+1); fi enddef;
+ proc_atom(cntC+1); if cntP>cntPS: ps_get(cntPS+1); fi
+enddef;
%-------------------------------------------------------------------------------------------------
-def AUX(text s)=s addto chem_structure also currentpicture shifted(sft_X,sft_Y); clearit; enddef;
+def AUX(expr a,b)(text s)=s addto chem_structure also currentpicture shifted(a,b); clearit; enddef;
def MCf(text s)= MCd(1,1)(.5,.5)(s); enddef;
%-------------------------------------------------------------------------------------------------
-def MCd(expr RW,RH)(expr FW,FH)(text s)= mc_num:=user_def_number; ab_num:=ab_def_number;
+def MCd(expr RW,RH)(expr FW,FH)(text s)=
+ mc_num:=user_def_number; ab_num:=ab_def_number; chainRT:=-ratio_chain_ring;
adrA:=adrB:=cntA:=cntB:=adrS:=cntPS:=angA[0]:=angB[0]:=br_ang[0]:=sB[0]:=cntC:=cntP:=0;
stkA[0]:=stkB[0]:=stkL[0]:=stkM[0]:=strAT:=f_lineT:=f_lenT:=f_envT:=f_rotT:=0;
eB[0]:=1; com_str[0]:=""; lineT:=si; str_cnt:=2000; posA[0]:=posB[0]:=posB[1]:=(0,0);
@@ -291,19 +302,22 @@ def MCd(expr RW,RH)(expr FW,FH)(text s)= mc_num:=user_def_number; ab_num:=ab_
if sw_numberA=1: put_string(i,posA[i],0,decimal(i),1); elseif sw_numberB=1:
else: put_string(i,posA[i],br_ang[i],com_str[strA[i]],strW[strA[i]]); fi endfor
sft_X:=-min_x+(font_wd-len_x)*FW; sft_Y:=-min_y+(font_ht-len_y)*FH;
+ if sw_mol_frame=1: AUX(sft_X,sft_Y)(draw_frame(len_x,len_y,(min_x,min_y),0.2pt);) fi
+ if sw_start_vector=1: AUX(sft_X,sft_Y)(start_vector) fi
addto chem_structure also currentpicture shifted (sft_X,sft_Y);
clearit;
enddef;
%------------------------------------------------------------------------------------------------
-def draw_frame(expr LX,LY,PS,PN)=
- draw unitsquare xscaled LX yscaled LY shifted PS wpcs PN; enddef;
+def draw_frame(expr LX,LY,PS,PN)= draw unitsquare xscaled LX yscaled LY shifted PS wpcs PN;
+enddef;
def start_vector= draw (posA[1] shifted (-1mm,0))--(posA[1] shifted (-4mm,0))
- withpen penrazor rotated 90 scaled .8mm;
- fill (posA[1] shifted (-2mm,-1mm))--posA[1]--(posA[1] shifted (-2mm,1mm))--cycle; enddef;
+ withpen penrazor rotated 90 scaled .8mm;
+ fill (posA[1] shifted (-2mm,-1mm))--posA[1]--(posA[1] shifted (-2mm,1mm))--cycle;
+enddef;
%------------------------------------------------------------------------------------------------
def proc_atom(expr n)=
f_Br:=f_En:=f_T:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=env:=0;
- stkL[0]:=B_len:=ratio_cr; lenT:=ratio_cr; stkA[1]:=stkB[1]:=1;
+ stkL[0]:=B_len:=chainRT; lenT:=chainRT; stkA[1]:=stkB[1]:=1;
for i=n upto cntMC[0]: com:= comMC[0][i]; par:=parMC[0][i];
if com=_push:
if par=1: stkL[adrS]:=B_len; stkA[incr adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB;
@@ -324,10 +338,10 @@ def proc_atom(expr n)=
elseif com=_chg_atom: strA[getA(adrT)]:=parMC[par][1];
elseif com=_chg_len: if par=_ring_len: B_len:=ring_len;
elseif par=0:
- if lenT<>ratio_cr: B_len:=lenT; else: if B_len<0: B_len:=1; fi fi
+ if lenT<>chainRT: B_len:=lenT; else: if B_len<0: B_len:=1; fi fi
else: B_len:=par; fi
- elseif com=_get_len: if par=0: if B_len=ratio_cr: B_len:=lenT; fi
- else: ring_len:=lenB[getB(par)]; fi
+ elseif com=_get_len: if par=0: if B_len=chainRT: B_len:=lenT; fi
+ else: ring_len:=lenB[getB(par)]; fi
elseif com=_tmp_len: lenT:=par;
elseif com=_set_line: lineB[getB(adrT)]:=par;
elseif com=_dl: lineB[getB(par)]:=dl;
@@ -340,8 +354,8 @@ def proc_atom(expr n)=
elseif com=_tmp_env: envT:=par;
elseif com=_set_clr:
if par=1: if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
- if lenT<>ratio_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi fi
- if par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=ratio_cr; fi
+ if lenT<>chainRT: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi fi
+ if par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=chainRT; fi
elseif com=_term: termA;
elseif com=_set_colorA: colorA[getA(adrT)]:=par;
elseif com=_set_colorB: colorB[getB(adrT)]:=par;
@@ -351,14 +365,16 @@ enddef;
%-------------------------------------------------------------------------------------------------
def ps_put(expr n,p)= ps_adr[incr cntP]:=n; ps_com[cntP]:=p; ps_len[cntP]:=lenT;
ps_line[cntP]:=lineT; ps_rot[cntP]:=rotT; ps_env[cntP]:=envT;
- if f_lineT=0: lineT:=si; fi if f_lenT=0: lenT:=ratio_cr; fi
- if f_rotT=0: rotT:=0; fi if f_envT=0: envT:=hz; fi enddef;
+ if f_lineT=0: lineT:=si; fi if f_lenT=0: lenT:=chainRT; fi
+ if f_rotT=0: rotT:=0; fi if f_envT=0: envT:=hz; fi
+enddef;
%-------------------------------------------------------------------------------------------------
def add_atom= lineB[incr cntB]:=lineT; lineT:=si;
- if lenT=ratio_cr: lenB[cntB]:=B_len; else: lenB[cntB]:=lenT; lenT:=ratio_cr; fi
+ if lenT=chainRT: lenB[cntB]:=B_len; else: lenB[cntB]:=lenT; lenT:=chainRT; fi
if f_Br=0: cntA:=cntA+1; sB[cntB]:=cntA; strA[cntA]:=strAT; strAT:=0;
if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_Br:=0; fi
- if f_En=0: eB[cntB]:=cntA+1; f_T:=0; else: eB[cntB]:=f_En; f_En:=0; f_T:=1; fi enddef;
+ if f_En=0: eB[cntB]:=cntA+1; f_T:=0; else: eB[cntB]:=f_En; f_En:=0; f_T:=1; fi
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skelton= stkA[1]:=stkB[1]:=1; envT:=env:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0;
adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_En:=f_Br:=rotT:=f_T:=0;
@@ -382,11 +398,11 @@ def proc_skelton= stkA[1]:=stkB[1]:=1; envT:=env:=f_lineT:=f_rotT:=f_lenT:=f_en
elseif (com>=_postA)and(com<=_postF): rotT:=0;
elseif com=_chg_env: env:=par;
elseif com=_tmp_env: envT:=par;
- elseif com=_set_clr: f_clr:=par; if par=0: lineT:=si; lenT:=ratio_cr; rotT:=envT:=0; fi
+ elseif com=_set_clr: f_clr:=par; if par=0: lineT:=si; lenT:=chainRT; rotT:=envT:=0; fi
elseif com=_cyc: f_En:=1; proc_cyc(getA(par));
elseif com=_cyc_sB: f_En:=1; proc_cyc(sB[getB(par)]);
elseif com=_cyc_eB: f_En:=1; proc_cyc(eB[getB(par)]);
- elseif com=_term: termB;
+ elseif com=_term: termB;
fi
endfor
enddef;
@@ -401,7 +417,8 @@ def termB= if f_T=0: if f_Br=0: br_ang[incr cntA]:=angT; else: f_Br:=0; fi f_T:=
def proc_cyc(expr n)= add_B(angle(posA[n]-posB[cntB+1])-angT); enddef;
def glu_c(expr n)= if strA[n]<>0: nB:=angT mod 180; nC:=.5strW[strA[n]]*AL;
if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC);
- else :glu:=glu+((cosd(nB)*.5AL)++.5AL) fi fi enddef;
+ else :glu:=glu+((cosd(nB)*.5AL)++.5AL) fi fi
+enddef;
%-------------------------------------------------------------------------------------------------
def add_B(expr m)=
cntB:=cntB+1; if m=_arg_ang: tn:=proc_env(angT,env,60,-60); else: tn:=m; fi
@@ -420,7 +437,8 @@ vardef proc_env(expr n,m,a,b)= r:=(n mod 360);
if m>=first_def_number: parMC[m][cntB-temp_cntB-1] else:
if m=hz:if r=0:a elseif r<=90:b elseif r<=180:a elseif r<270:b else:a fi
elseif m=vt:if r=0:b elseif r<90:a elseif r<=180:b elseif r<=271:a else:b fi
- elseif (m>=-180)and(m<=180): m fi fi enddef;
+ elseif (m>=-180)and(m<=180): m fi fi
+enddef;
%-------------------------------------------------------------------------------------------------
def pic_c(expr i,s)= substring(i,i+1) of s enddef;
def put_string(expr n,p,r,s,w)=
@@ -436,7 +454,8 @@ def put_string(expr n,p,r,s,w)=
if (sw_numberA=1)or(sw_numberB=1):
erase fill unitsquare xscaled nA yscaled AL shifted pairA wpcs 0.01pt; fi
addto currentpicture also atom_font[nB] shifted (pairA-(0,atom_d[nB])) Cp(colorA[n]);
- pairT:=pairT+(nA*dx,0); fi endfor enddef;
+ pairT:=pairT+(nA*dx,0); fi endfor
+enddef;
%-------------------------------------------------------------------------------------------------
def wpcs expr n= withpen pencircle scaled n enddef;
def sqr(expr WD,HT)= ((0,0)--(WD,0)--(WD,HT)--(0,HT)--cycle) enddef;
@@ -455,18 +474,19 @@ def clipping(expr SA,SB,PA,PB,LEN)= pT:=PA--PB; tn:=0.6AL/LEN;
elseif SB=0: Ls:= cut_off(pT,AL*strW[SA],AL,PA); Le:=PB;
pA:=Ls--Le; pB:=tn[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA];
else: Ls:=cut_off(pT,AL*strW[SA],AL,PA); Le:=cut_off(pT,AL*strW[SB],AL,PB);
- pB:=tn[PA,PB]--tn[PB,PA]; pC:=pA:=Ls--Le; fi enddef;
+ pB:=tn[PA,PB]--tn[PB,PA]; pC:=pA:=Ls--Le; fi
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_wv= nB:=3pen_wd; nA:=nB/length(Le-Ls);
+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 put_bond(expr n,BP,EP,ANG,LN)= nC:=length(posA[EP]-posA[BP]);
-if (nC>0)and(LN<>0): ww:=wedge_wd; hpt:=.5pen_wd; ap:=ANG+90; am:=ANG-90;
+if (nC>0)and(LN<>0): ww:=wedge_wd; hpt:=.5bond_pen_wd; ap:=ANG+90; am:=ANG-90;
if sw_numberB=1: clipping(0,0,posA[BP],posA[EP],nC);
else: clipping(strA[BP],strA[EP],posA[BP],posA[EP],nC); fi
- pickup pencircle scaled pen_wd;
+ pickup pencircle scaled bond_pen_wd;
if known colorB[n]: nB:=colorB[n]; fi
if LN=si:draw pA Cp(nB);
elseif LN=dl:draw pA Cp(nB); draw sfB(pC,gap,ap) Cp(nB);
@@ -539,13 +559,15 @@ enddef;
def font_size_set(expr m)(expr n)(expr o)(expr s)=%
for j=0 upto length(s)-1: num_a:=ASCII(pic_c(j,s));
if f_FON[num_a]=1: atom_w[num_a]:=m*AL; atom_h[num_a]:=n*AL; atom_d[num_a]:=o*AL; fi
- endfor enddef;
+ endfor
+enddef;
def font_size_setup= font_size_set( 1)( 1)(0)("CGHMNOQ");
font_size_set( .9)( 1)(0)("ABDEFIJKLPRSTUVWXYZ-+/><m");
font_size_set( .7)( 1)(0)(" ()0123456789nhj=*bdiltf");
font_size_set( .7)( 1)(.15)("pqg");
font_size_set( .7)( .8)(0)("acekosuvxzwry");
- font_size_set( .4)( 1)(0)(".,:;'`"); enddef;
+ font_size_set( .4)( 1)(0)(".,:;'`");
+enddef;
%------------------------------------------------------------------------------------------------
def SP(expr a,b)expr p=subpath(a*length(p),b*length(p)) of p enddef;
def vL= withpen penrazor scaled fP enddef; def hL= withpen penrazor rotated 90 scaled fP enddef;
@@ -561,9 +583,10 @@ if f_FON[ASCII(c)]=1:
z10=(fW,hH); z12=( 0,fH); z13=(hP,fH); z14=(hW,fH); z16=(aW,fH); z18=(hP,aH); z19=(hW,hP);
s;
atom_font[ASCII(c)]:=currentpicture shifted (font_gap*AL,font_gap*AL);
- clearxy; save x,y; clearit; fi enddef;
+ clearxy; save x,y; clearit; fi
+enddef;
%-------------------------------------------------------------------------------------------------
-def font_setup= pickup pencircle scaled Apen_wd; fP:=Apen_wd; hP:=.5Apen_wd;
+def font_setup= pickup pencircle scaled char_pen_wd; fP:=char_pen_wd; hP:=.5char_pen_wd;
FD(" ")();
FD(".")(drawdot z19 wpcs fP);
FD(",")(drawdot z19 wpcs fP; draw (hW+.5fP,hP)..(hW+.3fP,-fP)..(hW-.5fP,hP-2fP));
@@ -654,13 +677,15 @@ def fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef;
def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s&" !!!"; enddef;
def B_check(expr s)(expr t)(expr n)=
if com_str[strA[s]]=t: if nA>n:
- warning(fdr(4)(s)&" ["&com_str[strA[s]]&"] has "&fdr(3)(nA)&" bonds"); fi fi enddef;
+ warning(fdr(4)(s)&" ["&com_str[strA[s]]&"] has "&fdr(3)(nA)&" bonds"); fi fi
+enddef;
vardef stripP(expr a)=if length(a)=4: substring (1,3) of a else: a fi enddef;
def STa(expr a,b)= tblA[incr tbl_cnt]:=a; tblN[tbl_cnt]:=0; wtA[tbl_cnt]:=b; enddef;
def STb(expr a)(text s)= tblA[incr tbl_cnt]:=a; tblN[tbl_cnt]:=0;
for list=s: tblN[tbl_cnt]:=tblN[tbl_cnt]+1;
for j=1 upto tbl_max: if list=tblA[j]: tblB[tbl_cnt][tblN[tbl_cnt]]:=j; fi endfor
- endfor enddef;
+ endfor
+enddef;
%-------------------------------------------------------------------------------------------------
tbl_cnt:=0;
STa("C",12.0107); STa("H",1.00794); STa("{Al}",26.9815); STa("{As}",74.9236); STa("B",10.811);
@@ -711,7 +736,8 @@ def checklist_out= nA:=0; calc_weight_str:="";
message "% width * height = " & fdr(8)(max_x-min_x)&" * "&fdr(8)(max_y-min_y);
message "% Shift width * height = "& fdr(8)(min_x)&" * "&fdr(8)(min_y);
message "% Bond length = "&fdr(3)(BL)&" Atom size = "&fdr(3)(AL);
- message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&" Ring count="&fdr(3)(cntB-cntA+1);
+ message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
+ " Ring count="&fdr(3)(cntB-cntA+1);
message "% Hide H = "&fdr(3)(hide_H);
message "%-----------------------------------< atom >< bond >-------";
for i=1 upto cntA: message "% "&fdr(3)(i)&" ("&fdr(10)(xpart(posA[i])/BL)&" ) ("&
@@ -729,7 +755,8 @@ def checklist_out= nA:=0; calc_weight_str:="";
message "% Weight Calc: " &calc_weight_str &" / Input: "
if mol_weight>0: &decimal(mol_weight) &" / weight gap= " &decimal(calc_weight-mol_weight) fi;
message "% Fomula Calc: "&calc_formula&" / Input: "
- if mol_formula<>"":&mol_formula&" / "& if mol_formula=calc_formula: "MACTCH" else: "NOT MACTCH" fi fi;
+ if mol_formula<>"":&mol_formula&" / "&
+ if mol_formula=calc_formula: "MACTCH" else: "NOT MACTCH" fi fi;
message "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%";
enddef;
%------------------------------------------------------------------------------------------------
@@ -745,5 +772,6 @@ def MOL_out= mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&
elseif (lineB[i]=zf)or(lineB[i]=wb)or(lineB[i]=dt): nB:=6;
elseif lineB[i]=wv: nB:=4; else: nA:=1; nB:=0; fi
printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&" 0 0"; fi endfor
- printf "M END"; enddef;
+ printf "M END";
+enddef;
%------------------------------------------------------------------------------------------------
generated by cgit v1.2.3 (git 2.39.1) at 2024-11-02 02:38:00 +0000