diff options
Diffstat (limited to 'Master/texmf-dist')
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 9 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 33 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 15 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 247583 -> 247719 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 24 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 419722 -> 419705 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 60 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 123292 -> 123503 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 35 | ||||
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 74 |
10 files changed, 123 insertions, 127 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 4b8bd40ae1a..122e186f119 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,11 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2016-04-10 + Changelog of mcf2graph software package by Akira Yamaji 2016-04-28 ******************************************************************************* +[ver. 3.90 / 2016-04-28] + -add parameter 'sw_auxfix' + fixed aux information format is added + It is easy to use with spreadsheet software + [ver. 3.89 / 2016-04-10] -add new bond type bz (broad dotted) @@ -8,7 +13,7 @@ -rename variable 'aux_separater' => 'aux_delimiter' [ver. 3.87 / 2016-04-04] - -change aux infomation delimiter(, => ;) + -change aux information delimiter(, => ;) a lot of molecular name include ',' [ver. 3.86 / 2016-04-02] diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 54e8f1ae7b3..33b39bda791 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 : 3.89 2016-04-10 + version : 3.90 2016-04-28 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -37,35 +37,7 @@ ( 5) >mpost -s ahlength=1 FILENAME => output first definition only (for test) ( 6) >mpost -s ahlength=2 FILENAME => output checklist. -4. Molecular definition file example - - %----------------------------------------------------------------------- - input mcf2graph.mf; % input main system - %-- preamble ----------------------------------------------------------- - sw_auxout:=1; % aux(information) file output on > - sw_numberA:=0; % numbering atom off > - sw_numberB:=0; % numbering bond off > - sw_expand:=0; % substituent expand mode off > - sw_start_vector:=0; % start vector output off > Gloval setting - sw_font_frame:=0; % font frame off > - font_wd#:=60mm#; % font width > - font_ht#:=40mm#; % font height > - var3:="calc_weight"; tag3:="MWc"; > AUX file table - var4:="calc_formula"; tag4:="FMc"; > - %-- molecular definition ----------------------------------------------- - beginfont("EN:Acetamiprid") % molecular 1 - sw_font_frame:=1; % > Local setting - MCf(<30,Ph,4\,!,NH,!,!~dr,N,!,CN) % MCF - endfont % - beginfont("EN:Imidacloprid") % molecular 2 - sw_start_vector:=1; % > Local setting - MCf(<30,Ph,1:N,6:/Cl,3\,!, % MCF - |,?5,1:N,3:NH,2\\,!,NO2) % - endfont % - %----------------------------------------------------------------------- - bye - -5. License +4. License 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, including without limitation the rights @@ -84,4 +56,3 @@ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. -%---------------------------------------------------------------------------- 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 387d6e15386..74092f1aaac 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.04.2 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.04.28 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% input mcf2graph.mf; %------------------------------------------------------------------------- @@ -12,10 +12,15 @@ sw_frame:=0; sw_atom_frame:=0; sw_expand:=0; sw_start_vector:=0; -%%%% var3:="len_x"; tag3:="Lx"; -%%%% var4:="len_y"; tag4:="Ly"; -%%%% var5:="calc_weight"; tag5:="MWc"; -%%%% var6:="calc_formula"; tag6:="FMc"; +%%%% sw_auxfix:=1; +%%%% var3:="len_x"; tag3:="Lx"; +%%%% var4:="len_y"; tag4:="Ly"; +%%%% var5:="cal_MW"; tag5:="cMW"; +%%%% var6:="cal_FM"; tag6:="cFM"; +%%%% var7:="inf_USE"; tag7:="USE"; +%%%% var8:="inf_EXA"; tag8:="EXA"; +%%%% var9:="inf_EXB"; tag9:="EXB"; +%%%% auxtag_out; %%%% sw_checklist:=1; %%%% sw_MOLout:=1; %%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png"; diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf Binary files differindex 8898ab0c50c..96197a932a1 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index b0cae3f7541..9a17eac7008 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 2016.4.10 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2016.4.28 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} @@ -20,20 +20,20 @@ %------------------------------------------------------------------------------- \def\mol@sel#1{% \if#1\empty\relax\else% - \edef\@fst{\expandafter\@fst@param#1;}% - \edef\@sec{\expandafter\@sec@param#1;}% - \ifx\@fst\@F\edef\MOLfile{\@sec}\fi \ifx\@fst\@C\edef\MOLchar{\@sec}\fi% - \ifx\@fst\@Lx\edef\MOLlenx{\@sec}\fi \ifx\@fst\@Ly\edef\MOLleny{\@sec}\fi% - \ifx\@fst\@EN\edef\MOLnameE{\@sec}\fi \ifx\@fst\@JN\edef\MOLnameJ{\@sec}\fi% - \ifx\@fst\@CAS\edef\MOLcas{\@sec}\fi \ifx\@fst\@USE\edef\MOLuse{\@sec}\fi% - \ifx\@fst\@FM\edef\MOLfm{\@sec}\fi \ifx\@fst\@FMc\edef\CALfm{\@sec}\fi% - \ifx\@fst\@MW\edef\MOLmw{\@sec}\fi \ifx\@fst\@MWc\edef\CALmw{\@sec}\fi% - \ifx\@fst\@logP\edef\MOLlogP{\@sec}\fi \ifx\@fst\@EXA\edef\MOLextA{\@sec}\fi% - \ifx\@fst\@EXB\edef\MOLextB{\@sec}\fi \ifx\@fst\@NO\edef\MOLnum{\@sec}\fi\fi}% + \edef\@tag{\expandafter\@fst@param#1;}% + \edef\@var{\expandafter\@sec@param#1;}% + \ifx\@tag\@F\edef\MOLfile{\@var}\fi \ifx\@tag\@C\edef\MOLchar{\@var}\fi% + \ifx\@tag\@Lx\edef\MOLlenx{\@var}\fi \ifx\@tag\@Ly\edef\MOLleny{\@var}\fi% + \ifx\@tag\@EN\edef\MOLnameE{\@var}\fi \ifx\@tag\@JN\edef\MOLnameJ{\@var}\fi% + \ifx\@tag\@CAS\edef\MOLcas{\@var}\fi \ifx\@tag\@USE\edef\MOLuse{\@var}\fi% + \ifx\@tag\@FM\edef\MOLfm{\@var}\fi \ifx\@tag\@FMc\edef\CALfm{\@var}\fi% + \ifx\@tag\@MW\edef\MOLmw{\@var}\fi \ifx\@tag\@MWc\edef\CALmw{\@var}\fi% + \ifx\@tag\@logP\edef\MOLlogP{\@var}\fi \ifx\@tag\@EXA\edef\MOLextA{\@var}\fi% + \ifx\@tag\@EXB\edef\MOLextB{\@var}\fi \ifx\@tag\@NO\edef\MOLnum{\@var}\fi\fi}% %------------------------------------------------------------------------------- \def\@F{F}\def\@C{C}\def\@EN{EN}\def\@JN{JN}\def\@CAS{CAS}% \def\@MW{MW}\def\@MWc{MWc}\def\@FM{FM}\def\@FMc{FMc}\def\@Lx{Lx}\def\@Ly{Ly}% -\def\@NO{NO}\def\@USE@{USE}\def\@logP@{logP}\def\@EXA@{EXA}\def\@EXB@{EXB}% +\def\@NO{NO}\def\@USE{USE}\def\@logP{logP}\def\@EXA{EXA}\def\@EXB{EXB}% %------------------------------------------------------------------------------- \def\@fst@param#1:#2;{#1}\def\@sec@param#1:#2;{#2}% \def\@stru#1[#2]{\font\@strufont=#1\relax\hbox{\@strufont\char#2}}% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf Binary files differindex e4eeb468c3a..e72faab65e2 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index f8eafbc0c66..19ef435e1c8 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 2016.04.10 +% Molecular Coding Format manual by Akira Yamaji 2016.04.28 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[dvipdfmx]{graphicx} @@ -30,18 +30,18 @@ %-------------------------------------------------------------------- \def\mol@sel#1{% \if#1\empty\relax\else% - \edef\@fst{\expandafter\@fst@param#1;}% - \edef\@sec{\expandafter\@sec@param#1;}% - \ifx\@fst\@F\edef\MOLfile{\@sec}\fi% - \ifx\@fst\@C\edef\MOLchar{\@sec}\fi% - \ifx\@fst\@EN\edef\MOLnameE{\@sec}\fi% - \ifx\@fst\@NO\edef\MOLnum{\@sec}\fi - \ifx\@fst\@MW\edef\MOLmw{\@sec}\fi - \ifx\@fst\@FMc\edef\CALfm{\@sec}\fi + \edef\@tag{\expandafter\@fst#1;}% + \edef\@var{\expandafter\@sec#1;}% + \ifx\@tag\@F\edef\MOLfile{\@var}\fi% + \ifx\@tag\@C\edef\MOLchar{\@var}\fi% + \ifx\@tag\@EN\edef\MOLnameE{\@var}\fi% + \ifx\@tag\@NO\edef\MOLnum{\@var}\fi + \ifx\@tag\@MW\edef\MOLmw{\@var}\fi + \ifx\@tag\@cFM\edef\CALfm{\@var}\fi \fi}% -\def\@F{F}\def\@C{C}\def\@EN{EN}\def\@NO{NO}\def\@MW{MW}\def\@FMc{FMc}% -\def\@fst@param#1:#2;{#1}% -\def\@sec@param#1:#2;{#2}% +\def\@F{F}\def\@C{C}\def\@EN{EN}\def\@NO{NO}\def\@MW{MW}\def\@cFM{cFM}% +\def\@fst#1:#2;{#1}% +\def\@sec#1:#2;{#2}% \def\put@char{% \begin{picture}(120,45)% \put(10,35){\bf [\MOLnum] \MOLnameE}% @@ -83,8 +83,8 @@ sw_start_vector:=0; % start vector output off > sw_font_frame:=0; % font frame off > font_wd#:=60mm#; % font width > font_ht#:=40mm#; % font height > -var3:="calc_weight"; tag3:="MWc"; > AUX file table -var4:="calc_formula"; tag4:="FMc"; > +var3:="cal_MW"; tag3:="cMW"; > AUX file table +var4:="cal_FM"; tag4:="cFM"; > outputformat:="png"; hppp:=vppp:=0.1; > PNG output outputtemplate:="%j-%3c.png"; > %------------------------------------------------------------------------- @@ -117,11 +117,11 @@ bye 'filename'-info.aux : for use in \TeX, it takes over filename, char number, molecular information,etc. \begin{verbatim} -F:mcf_man_soc;C:0;MWc:893.48962;FMc:C55H72MgN4O5;NO:1;EN:Chlorophyll a;MW:893.49 +F:mcf_man_soc;C:0;cMW:893.48962;cFM:C55H72MgN4O5;NO:1;EN:Chlorophyll a;MW:893.49 \end{verbatim} ( tag : variable )\\ -F:filename C:char number,MWc:molecular weight calculated, -FMc:molecular formula calculated\\ +F:filename C:char number,cMW:molecular weight calculated, +cFM:molecular formula calculated\\ NO:serial number, EN:english name, MW:molecular weight from literature data\vspace{5mm}\\ %---------------------------------------------------------------------------- @@ -136,14 +136,14 @@ MW:molecular weight from literature data\vspace{5mm}\\ %-------------------------------------------------------------------- \def\mol@sel#1{% \if#1\empty\relax\else% - \edef\@fst{\expandafter\@fst@param#1;}% - \edef\@sec{\expandafter\@sec@param#1;}% - \ifx\@fst\@F\edef\MOLfile{\@sec}\fi% - \ifx\@fst\@C\edef\MOLchar{\@sec}\fi% - \ifx\@fst\@EN\edef\MOLnameE{\@sec}\fi% - \ifx\@fst\@NO\edef\MOLnum{\@sec}\fi - \ifx\@fst\@MW\edef\MOLmw{\@sec}\fi - \ifx\@fst\@FMc\edef\CALfm{\@sec}\fi + \edef\@tag{\expandafter\@fst@param#1;}% + \edef\@var{\expandafter\@sec@param#1;}% + \ifx\@tag\@F\edef\MOLfile{\@var}\fi% + \ifx\@tag\@C\edef\MOLchar{\@var}\fi% + \ifx\@tag\@EN\edef\MOLnameE{\@var}\fi% + \ifx\@tag\@NO\edef\MOLnum{\@var}\fi + \ifx\@tag\@MW\edef\MOLmw{\@var}\fi + \ifx\@tag\@FMc\edef\CALfm{\@var}\fi \fi}% \def\@F{F}\def\@C{C}\def\@EN{EN}\def\@NO{NO}\def\@MW{MW}\def\@FMc{FMc}% \def\@fst@param#1:#2;{#1}% @@ -163,13 +163,13 @@ MW:molecular weight from literature data\vspace{5mm}\\ %-------------------------------------------------------------------- \begin{document} \unitlength=1mm% -\INFO{F:mcf_man_soc ,C:0 ,MWc:893.48962 ,FMc:C55H72MgN4O5% +\INFO{F:mcf_man_soc ,C:0 ,cMW:893.48962 ,cFM:C55H72MgN4O5% ,NO:1 ,EN:Chlorophyll a ,MW:893.49}% \end{document} %-------------------------------------------------------------------- \end{verbatim}% %############################################################################ -\INFO{F:mcf_man_soc ,C:0 ,MWc:893.48962 ,FMc:C55H72MgN4O5% +\INFO{F:mcf_man_soc ,C:0 ,cMW:893.48962 ,cFM:C55H72MgN4O5% ,NO:1 ,EN:Chlorophyll a ,MW:893.49}% \newpage %---------------------------------------------------------------------------- @@ -1148,10 +1148,10 @@ beginfont() MCd(1,.4)( 1,.5)(Ph) endfont \begin{minipage}[t][37mm]{90mm} \MCFtitle{Output molecular information} \begin{verbatim} -var3:="calc_weight"; tag3:="MWc"; -var4:="calc_formula"; tag4:="FMc"; +var3:="calc_weight"; tag3:="cMW"; +var4:="calc_formula"; tag4:="cFM"; %% Output to mcf_man_soc-info.aux %% -F:mcf_man_soc;C:85;MWc:194.19174;FMc:C8H10N4O2 +F:mcf_man_soc;C:85;cMW:194.19174;cFM:C8H10N4O2 MWc:calculated molecular weight FMc:calculated molecular formula diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf Binary files differindex b75682de6d9..36cfaddf07d 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf 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 69487d81d77..0c47c8960c1 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2016.4.10 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2016.4.27 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass{article} %------------------------------------------------------------------------------ @@ -10,9 +10,9 @@ input mcf2graph.mf; mp_log_name:="temp-info.aux"; sw_auxout:=1; - var3:="len_x"; tag3:="Lx"; - var4:="calc_weight"; tag4:="MWc"; - var5:="calc_formula"; tag5:="FMc"; + var3:="len_x"; tag3:="Lx"; + var4:="cal_MW"; tag4:="cMW"; + var5:="cal_FM"; tag5:="cFM"; fi}% \everyendmplib{write EOF to mp_log_name;}% %------------------------------------------------------------------------------ @@ -21,22 +21,23 @@ \newif\ifCONT@% \newread\@auxf% %------------------------------------------------------------------------------ -\def\@fst@param#1:#2;{#1}\def\@sec@param#1:#2;{#2}% +\def\@fst@param#1:#2;{#1}% +\def\@sec@param#1:#2;{#2}% \def\mol@sel#1{% \if#1\empty\relax\else% - \edef\@fst{\expandafter\@fst@param#1;}% - \edef\@sec{\expandafter\@sec@param#1;}% - \ifx\@fst\@F\edef\MOLfile{\@sec}\fi \ifx\@fst\@C\edef\MOLchar{\@sec}\fi% - \ifx\@fst\@Lx\edef\MOLlenx{\@sec}\fi \ifx\@fst\@Ly\edef\MOLleny{\@sec}\fi% - \ifx\@fst\@EN\edef\MOLnameE{\@sec}\fi \ifx\@fst\@JN\edef\MOLnameJ{\@sec}\fi% - \ifx\@fst\@CAS\edef\MOLcas{\@sec}\fi \ifx\@fst\@USE\edef\MOLuse{\@sec}\fi% - \ifx\@fst\@FM\edef\MOLfm{\@sec}\fi \ifx\@fst\@FMc\edef\CALfm{\@sec}\fi% - \ifx\@fst\@MW\edef\MOLmw{\@sec}\fi \ifx\@fst\@MWc\edef\CALmw{\@sec}\fi% - \ifx\@fst\@logP\edef\MOLlogP{\@sec}\fi \ifx\@fst\@EXA\edef\MOLextA{\@sec}\fi% - \ifx\@fst\@EXB\edef\MOLextB{\@sec}\fi \ifx\@fst\@NO\edef\MOLnum{\@sec}\fi\fi}% + \edef\@tag{\expandafter\@fst@param#1;}% + \edef\@var{\expandafter\@sec@param#1;}% + \ifx\@tag\@F\edef\MOLfile{\@var}\fi \ifx\@tag\@C\edef\MOLchar{\@var}\fi% + \ifx\@tag\@Lx\edef\MOLlenx{\@var}\fi \ifx\@tag\@Ly\edef\MOLleny{\@var}\fi% + \ifx\@tag\@EN\edef\MOLnameE{\@var}\fi \ifx\@tag\@JN\edef\MOLnameJ{\@var}\fi% + \ifx\@tag\@CAS\edef\MOLcas{\@var}\fi \ifx\@tag\@USE\edef\MOLuse{\@var}\fi% + \ifx\@tag\@FM\edef\MOLfm{\@var}\fi \ifx\@tag\@cFM\edef\CALfm{\@var}\fi% + \ifx\@tag\@MW\edef\MOLmw{\@var}\fi \ifx\@tag\@cMW\edef\CALmw{\@var}\fi% + \ifx\@tag\@logP\edef\MOLlogP{\@var}\fi \ifx\@tag\@EXA\edef\MOLextA{\@var}\fi% + \ifx\@tag\@EXB\edef\MOLextB{\@var}\fi \ifx\@tag\@NO\edef\MOLnum{\@var}\fi\fi}% %------------------------------------------------------------------------------- \def\@F{F}\def\@C{C}\def\@EN{EN}\def\@JN{JN}\def\@CAS{CAS}% -\def\@MW{MW}\def\@MWc{MWc}\def\@FM{FM}\def\@FMc{FMc}\def\@Lx{Lx}\def\@Ly{Ly}% +\def\@MW{MW}\def\@cMW{cMW}\def\@FM{FM}\def\@cFM{cFM}\def\@Lx{Lx}\def\@Ly{Ly}% \def\@NO{NO}\def\@USE@{USE}\def\@logP@{logP}\def\@EXA@{EXA}\def\@EXB@{EXB}% %------------------------------------------------------------------------------- % modified latex2e kernel program control (@for delimiter ','=>';') @@ -205,3 +206,5 @@ endfont; \MOLcaption{110mm}{70mm}\\% %---------------------------------------------------------------------------- \end{document} +ment} +ment} diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 3bca433c396..af64639b040 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 3.89 Copyright (c) 2013-2016 Akira Yamaji +% mcf2graph ver 3.90 Copyright (c) 2013-2016 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, @@ -30,7 +30,7 @@ % Set output checklist : mpost -s ahlength=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message " This is mcf2graph ver 3.8 2016.4"; +message " This is mcf2graph ver 3.9 2016.4"; %------------------------------------------------------------------------------------------------- pair posB[],posA[],pairT,Ls,Le,pairA; numeric angB[],angA[],br_ang[],sB[],eB[],f_FON[],atom_w[],atom_h[],atom_d[],strA[],stkB[],stkA[], @@ -38,13 +38,13 @@ numeric angB[],angA[],br_ang[],sB[],eB[],f_FON[],atom_w[],atom_h[],atom_d[],strA comMC[][],parMC[][],stock_p[],cntMC[],colorA[],colorB[],tblN[],tblB[][],wtA[],sumA[], CH[],NH[],NO[],SO[],CCl[],CF[],CBr[],?[],![],Ph[]; path pA,pB,pC,pT; -string info[],tblA[],com_str[],var[],tag[], - calc_formula,mp_log_name,mol_name,mol_formula,calc_weight_str,info_str,aux_delimiter; +string info[],tblA[],com_str[],var[],tag[],cal_FM,mp_log_name,inf_EN,inf_JN,inf_FM,cal_MW_str, + inf_USE,inf_EXA,inf_EXB,inf_str,aux_delimiter; picture atom_font[],chem_structure,temp_picture; %------------------------------------------------------------------------------------------------- sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=sw_expand:=sw_start_vector:=0; char_num:=str_cnt:=proc_end:=sw_font_frame:=sw_atom_frame:=sw_checklist:=sw_MOLout:=0; -sw_subst_off:=sw_bond_single:=0; +sw_subst_off:=sw_bond_single:=sw_auxfix:=0; numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=20; aux_delimiter:=";"; var1:="jobname"; tag1:="F"; var2:="char_num"; tag2:="C"; for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor @@ -81,7 +81,7 @@ ratio_zebra_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=.05 offset_thickness#:=0.2pt#; offset_bond_gap#:=0.3pt#; offset_zebra_gap#:=0.1pt#; offset_wedge#:=0.4pt#; 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 +max_inf_num:=12; for i:=1 upto max_inf_num: info[i]:=":"; endfor def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef; def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_chg_line, _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_set_ang,_adj_ang,_chg_env, @@ -107,13 +107,19 @@ def restore_par(text t)= nA:=0; enddef; %------------------------------------------------------------------------------------------------- def beginfont(text s)= - mol_name:=mol_formula:=""; len_x:=len_y:=cntA:=info_num:=mol_weight:=f_beginchar:=0; + inf_EN:=inf_JN:=inf_FM:=inf_USE:=inf_EXA:=inf_EXB:=""; + len_x:=len_y:=cntA:=inf_num:=inf_MW:=f_beginchar:=0; store_par(parameter_list); stock_wd#:=font_wd#; stock_ht#:=font_ht#; ratio_bond_width:=1/30; - for list=s: info_num:=info_num+1; info[info_num]:=list; - if substring (0,2) of list="EN": mol_name:=substring (3,length(list)) of list; fi - 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 + for list=s: inf_num:=inf_num+1; info[inf_num]:=list; + if substring (0,2) of list="NO": inf_NO:=scantokens(substring (3,length(list)) of list); + elseif substring (0,2) of list="MW": inf_MW:=scantokens(substring (3,length(list)) of list); + elseif substring (0,2) of list="EN": inf_EN:=substring (3,length(list)) of list; + elseif substring (0,2) of list="JN": inf_JN:=substring (3,length(list)) of list; + elseif substring (0,2) of list="FM": inf_FM:=substring (3,length(list)) of list; + elseif substring (0,3) of list="USE": inf_USE:=substring (4,length(list)) of list; + elseif substring (0,3) of list="EXA": inf_EXA:=substring (4,length(list)) of list; + elseif substring (0,3) of list="EXB": inf_EXB:=substring (4,length(list)) of list; fi endfor enddef; %------------------------------------------------------------------------------------------------- @@ -569,13 +575,19 @@ fi enddef; %------------------------------------------------------------------------------------------------- vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef; +%------------------------------------------------------------------------------------------------- +def auxtag_out= + for i=1 upto aux_max: exitif tag[i]=""; + if i=1: printf tag[1] else: &aux_delimiter&tag[i] fi + endfor +enddef; def auxfile_out= - for i=1 upto aux_max: exitif var[i]=""; - if i=1: printf "" else: &aux_delimiter fi &tag[i]&":"& - if string scantokens(var[i]): scantokens(var[i]) - elseif numeric scantokens(var[i]): decimal(scantokens(var[i])) fi - endfor - for i=1 upto info_num: &aux_delimiter&info[i] endfor; + for i=1 upto aux_max: exitif tag[i]=""; + if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi & + if string scantokens(var[i]): scantokens(var[i]) + elseif numeric scantokens(var[i]): decimal(scantokens(var[i])) fi + endfor + if sw_auxfix=0: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% mc_num:=first_def_number; @@ -759,7 +771,7 @@ 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 mol_check= - hide_H:=warning_cnt:=calc_weight:=calc_weightp:=0; calc_formula:=""; + hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0; cal_FM:=""; for i=1 upto tbl_max: sumA[i]:=0; endfor for i=1 upto cntA: knownA:=nA:=0; for j=1 upto cntB: if (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2; @@ -782,16 +794,16 @@ def mol_check= for i=1 upto tbl_max: if sumA[i]>=1: tmp_wtp:=(wtA[i]/100)*sumA[i]; - if (tmp_wtp<=40)and(calc_weightp<=40): calc_weight:=calc_weight+(wtA[i]*sumA[i]); - else: calc_weightp:=calc_weightp+tmp_wtp; fi - calc_formula:=calc_formula&stripP(tblA[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; + if (tmp_wtp<=40)and(cal_MWp<=40): cal_MW:=cal_MW+(wtA[i]*sumA[i]); + else: cal_MWp:=cal_MWp+tmp_wtp; fi + cal_FM:=cal_FM&stripP(tblA[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi endfor enddef; %------------------------------------------------------------------------------------------------ def checklist_out= - nA:=0; calc_weight_str:=""; - message "% Molecular name = "& mol_name; + nA:=0; cal_MW_str:=""; + message "% Molecular name = "& inf_EN; message "% There were "&fdr(3)(warning_cnt)& " warnings / Expanded command count= "&decimal(cntMC[0]); message "% width * height = " & fdr(8)(max_x-min_x)&" * "&fdr(8)(max_y-min_y); @@ -806,22 +818,22 @@ def checklist_out= for i=1 upto cntB: if lineB[i]<>0: message "% "&fdr(3)(incr nA)&" "&fdr(3)(sB[i])& " -> "&fdr(3)(eB[i])&" ("&fdr(3)(bondC[i]-si+1)&")"; fi endfor message "%Fomula / Molecular weight ---------------------------------------"; - if calc_weightp<=40: calc_weight_str:=fdr(10)(calc_weight); - else: calc_weight_str:=fdr(10)(calc_weightp)&" * 100"; fi + if cal_MWp<=40: cal_MW_str:=fdr(10)(cal_MW); + else: cal_MW_str:=fdr(10)(cal_MWp)&" * 100"; fi for i=1 upto tbl_max: if sumA[i]>=1: message "% "&fixed_l(4)(stripP(tblA[i]))&"("&fdr(9)(wtA[i])&") * "&fdr(6)(sumA[i])&" = " if tmp_wtp<=40: &fdr(12)(wtA[i]*sumA[i]); else: &fdr(12)(tmp_wtp)&" * 100"; fi fi endfor - 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; + message "% Weight Calc: " &cal_MW_str &" / Input: " + if inf_MW>0: &decimal(inf_MW) &" / weight gap= " &decimal(cal_MW-inf_MW) fi; + message "% Fomula Calc: "&cal_FM&" / Input: " + if inf_FM<>"":&inf_FM&" / "& + if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi; message "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"; enddef; %------------------------------------------------------------------------------------------------ def MOLfileout= - mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&mol_name&".mol"; + mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&inf_EN&".mol"; printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf ""; printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/BL)& fdr(10)(ypart(posA[i])/BL)& |