diff options
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 8 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 2 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 34 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 235065 -> 235044 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 2 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.eps | 2 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 20 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 475648 -> 476093 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 33 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 179634 -> 179526 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 48 | ||||
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 150 |
12 files changed, 181 insertions, 118 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index a103f960870..51a7cac05e6 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,12 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2018-06-03 + Changelog of mcf2graph software package by Akira Yamaji 2018-06-18 ******************************************************************************* +[ver. 4.33 / 2018-06-18] + -change syntax n:& + n:& => n:# + -add command &"c" + -update MCF manual and examples + [ver. 4.32 / 2018-06-03] -add commands C[],N[],O[],S[] X[1] : "{X^+^}" diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 53e803731d3..02d15fa1245 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 : 4.32 2018-06-03 + version : 4.33 2018-06-18 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 c510dcc2e47..b97f73ae3f4 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 2018.06.03 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2018.06.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.32 or later +input mcf2graph.mf; %%% it must be version 4.33 or later %------------------------------------------------------------------------- font_wd:=33mm; font_ht:=24mm; @@ -74,7 +74,7 @@ endfont %*************************************************************************** beginfont("EN:Oxine-Copper","MW:351.852") MCf(Ph,4:N,5=Ph,-4:\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N, - ||,4:@,12~vf:&,23:@,12~vf:&) + ||,4:@,12~vf:#,23:@,12~vf:#) endfont %*************************************************************************** beginfont("EN:Captan","MW:300.578") @@ -92,7 +92,7 @@ beginfont("EN:Tetraconazole","MW:372.145") endfont %*************************************************************************** beginfont("EN:Endosulfan","MW:406.904"); - MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:&,10=d,{3,5}:O,4:S,4://O, + MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:#,10=d,{3,5}:O,4:S,4://O, {8,9,10,11,12^-210,12^-150}:/Cl) endfont; %*************************************************************************** @@ -179,7 +179,7 @@ beginfont("EN:Rifampicin","MW:822.94") |,-8=?6,{2,4}=dl,{1,4}:/OH, |<=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 %*************************************************************************** @@ -212,16 +212,16 @@ endfont %*************************************************************************** beginfont("EN:Chlorophyll a","MW:893.509") MCf(<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:&,>|, + -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:&, + $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"); - MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:&,13=dl,6=wf,8=wb, - 5:@,40~zf`1,O,50,//O^180,14~zb:&, + MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,13=dl,6=wf,8=wb, + 5:@,40~zf`1,O,50,//O^180,14~zb:#, 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60) endfont; %************************************************************************** @@ -237,8 +237,8 @@ beginfont("EN:Lycorine","MW:287.315") endfont %************************************************************************** beginfont("EN:Tetrodotoxine","MW:319.27") - MCf(|<=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:&,>|, + MCf(|<=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 +346,7 @@ beginfont("EN:Pyrethrin I","MW:328.452"); endfont; %*************************************************************************** beginfont("EN:Erythromycin","MW:733.937"); -MCf(<30,|<=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:&, +MCf(<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 +354,7 @@ MCf(<30,|<=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:&, endfont; %************************************************************************** beginfont("EN:Paclitaxel","MW:853.918") - MCf(?6,5=d,3:@,|<=1,36,45,45,45,45,>|,$5:&,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O, + MCf(?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) @@ -372,7 +372,7 @@ endfont %************************************************************************** beginfont("EN:Morphine","MW:285.343") MCf(<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb, - 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:&, + 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:#, 15=d,6:/OH,8^180:*/H,12:/*OH) endfont %************************************************************************** @@ -382,12 +382,12 @@ endfont %*************************************************************************** beginfont("EN:Quinine","MW:324.424") MCf(<30,Ph,3=Ph,7:N,6:/O!, - 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,5~zb:&) + 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,5~zb:#) endfont %*************************************************************************** beginfont("EN:Atoropin","MW:289.375") MCf(<-30,O,!,//O,!,!,Ph, - $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:&,$3:/!OH~wv) + $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:#,$3:/!OH~wv) endfont %*************************************************************************** bye 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 ea64258787c..c050d3b9fe7 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 9c078593201..460e6b14c1a 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 2018.04.16 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2018.06.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.eps b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.eps index 6e3f08e73da..38a5af157e0 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.eps +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.eps @@ -2,7 +2,7 @@ %%BoundingBox: -1 -1 212 60 %%HiResBoundingBox: -0.09962 -0.09962 211.90288 59.64348 %%Creator: MetaPost 2.00 -%%CreationDate: 2018.06.03:2010 +%%CreationDate: 2018.06.18:0626 %%Pages: 1 %%DocumentResources: procset mpost-minimal %%+ font NJFVSO-NimbusSanL-Regu ICXWUR-CMR8 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 bae2cbb6d62..2c171b5cb80 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 2018.06.03 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2018.06.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.32 or later +input mcf2graph.mf; %% it must be version 4.33 or later %------------------------------------------------------------------------ sw_aux_out:=0; sw_mol_frame:=0; @@ -208,7 +208,7 @@ beginfont("EN:Connect atom") sw_numberA:=1; ratio_chain_ring:=1; %---------------------------------------------------------------------- - MCf(<30,!6,3:\,!,5~bd:&) + MCf(<30,!6,3:\,!,5~bd:#) endfont %*********************************************************************** beginfont("EN:ring") @@ -362,7 +362,7 @@ beginfont("EN:Charged atom") sw_clip:=1; font_wd:=60mm; font_ht:=15mm; - MCf(<-30,!2,N[1],!2,O[-1]) + MCf(<-30,!2,N[1],!2,O[-1],!2,&"-",!2,N,&"+"^180,!) endfont %*********************************************************************** beginfont("EN:fused ring") @@ -1010,7 +1010,7 @@ endfont %*************************************************************************** beginfont("EN:Endosulfan","MW:406.904"); font_ht:=25mm; - MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:&,10=d,{3,5}:O,4:S,4://O, + MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:#,10=d,{3,5}:O,4:S,4://O, {8,9,10,11,12^-210,12^-150}:/Cl) endfont; %*************************************************************************** @@ -1055,21 +1055,21 @@ endfont %*********************************************************************** beginfont("EN:Gibberellin A3","CAS:77-06-5","FM:C19H22O6","MW:346.37"); font_ht:=20mm; - MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:&,13=dl,6=wf,8=wb, - 5:@,40~zf`1,O,50,//O^180,14~zb:&, + MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,13=dl,6=wf,8=wb, + 5:@,40~zf`1,O,50,//O^180,14~zb:#, 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60) endfont %*************************************************************************** beginfont("EN:Quinine","CAS:130-95-0","FM:C20H24N2O2","MW:324.42") font_ht:=25mm; MCf(<30,Ph,3=Ph,7:N,6:/O!, - 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,5~zb:&) + 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,5~zb:#) endfont %*************************************************************************** beginfont("EN:Atoropin","CAS:51-55-8","FM:C17H23NO3","MW:289.37") font_ht:=25mm; MCf(<-30,O,!,//O,!,!,Ph, - $1:@,-120~zb,|,?7,6:*\^190`1.12,N,/_,3~wb:&,$3:*\*,!,OH) + $1:@,-120~zb,|,?7,6:*\^190`1.12,N,/_,3~wb:#,$3:*\*,!,OH) endfont %*************************************************************************** beginfont("EN:Rotenone"); @@ -1092,7 +1092,7 @@ endfont %*************************************************************************** beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91") MCf(?6,5=dl,3:@,|<,``1,36,45,45,45,45,>|, - $5:&,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||, + $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_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf Binary files differindex c976c47ff4a..638d03bcdd0 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 f39d7cbf80c..7697177abfc 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 2018.06.03 +% Molecular Coding Format manual by Akira Yamaji 2018.06.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\documentclass[a4paper,twoside]{article} @@ -154,16 +154,16 @@ pk font,PNG,SVG,EPS or MDL MOL file.\\ %----------------------------------------------------------------------------- \subsubsection{Connect atom} \begin{verbatim} - n:& : Connect to An + n:# : Connect to An - <30,!6,3:\,!,5~bd:& + <30,!6,3:\,!,5~bd:# \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \subsubsection{Ring} \begin{verbatim} ?n : n membered ring(3<=n<=20) - ?6 : <-120,60,60,60,60,60,1:& + ?6 : <-120,60,60,60,60,60,1:# ?6 \end{verbatim} \MCFstructure @@ -335,9 +335,10 @@ pk font,PNG,SVG,EPS or MDL MOL file.\\ %----------------------------------------------------------------------------- \subsubsection{Charged atom} \begin{verbatim} - N[1]:N+ / O[-1]:O- + N[1]:N+ / O[-1]:O- / A,&"c":A+c - <-30,!2,N[1],!2,O[-1] + <-30,!2,N[1],!2,O[-1], + !2,&"-",!2,N,&"+"^180,! \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -1170,7 +1171,7 @@ drawarrow & drawdblarrow: %----------------------------------------------------------------------------- \subsection{Endosulfan} \begin{verbatim} - <26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:&, + <26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:#, 10=d,{3,5}:O,4:S,4://O, {8,9,10,11,12^-210,12^-150}:/Cl \end{verbatim} @@ -1235,9 +1236,9 @@ drawarrow & drawdblarrow: \subsection{Gibberellin} \begin{verbatim} <18,?5,3=?7,5=?6[12], - 8:@,160`1.3,3:&, + 8:@,160`1.3,3:#, 13=dl,6=wf,8=wb, - 5:@,40~zf`1,O,60,//O^180,14~zb:&, + 5:@,40~zf`1,O,60,//O^180,14~zb:#, 2:/COOH,7://_,13:*/OH,8:/*OH, 14:*/_,{1,4}:*/H^60 \end{verbatim} @@ -1249,7 +1250,7 @@ drawarrow & drawdblarrow: 10:\,*/OH,/H~zf^-60,!, |,?6,2:N,1:*/H^60, 4:*\,!!, - 2:@,165~zf,60,5~zb:& + 2:@,165~zf,60,5~zb:# \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -1257,7 +1258,7 @@ drawarrow & drawdblarrow: \begin{verbatim} <-30,O,!,//O,!,!,Ph, $1:@,-120~zb, - |,?7,6:*\^190`1.02,N,/_,3~wb:&, + |,?7,6:*\^190`1.02,N,/_,3~wb:#, $3:*\*,!,OH \end{verbatim} \MCFstructure @@ -1289,7 +1290,7 @@ drawarrow & drawdblarrow: %----------------------------------------------------------------------------- \subsection{Paclitaxel} \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, @@ -1349,8 +1350,8 @@ endfont > end font %------------------------------------------------------------------------ beginfont("NO:5","EN:Gibberellin A3"); > begin font(information) MCf(<18,?5,3=?7,5=?6[12], > begin MCF (5) - 8:@,160`1.3,3:&,13=dl,6=wf,8=wb, > - 5:@,40~zf`1,O,60,//O^180,14~zb:&, > + 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:*/_,{1^60,4^60}:*/H) > end MCF endfont; > end font @@ -1587,8 +1588,8 @@ M END font_wd:=50mm; font_ht:=50mm; beginfont("NO:4","EN:Gibberellin A3","MW:346.37"); MCf(<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:&, + 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:*/_,{1^60,4^60}:*/H ) 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 e7c1fd164ab..ede67444775 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 98a89ef5d1b..9d8b2e2c4f4 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 2018.06.03 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2018.06.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf it must be version 4.32 or later +%%% mcf2graph.mf it must be version 4.33 or later \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% @@ -42,9 +42,9 @@ beginfont("NO:1","EN:Chlorophyll a","MW:893.49") MCd(.9,.9)(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:&, + -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}:/_, ) @@ -62,9 +62,9 @@ |<=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:\~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}:/_, @@ -136,8 +136,8 @@ endfont font_wd:=80mm; font_ht:=20mm; beginfont("NO:4","EN:Gibberellin A3","MW:346.37"); MCa(0.8,0.5)( - <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:&, + <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( label.lrt("("&inf_EN&")",(0,h)); @@ -150,9 +150,9 @@ endfont; \end{mplibcode} \begin{minipage}[b]{85mm} \begin{verbatim} -<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:&, +<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:&, +5:@,40~zf`1,O,60,//O^180,14~zb:#, 2:/COOH,7://_,13:*/OH,8:/*OH, 14:*/_,{1,4}:*/H^60) \end{verbatim} @@ -164,7 +164,7 @@ font_wd:=80mm; font_ht:=25mm; beginfont("EN:Morphine","MW:285.343") MCa(0.7,0.5)( <30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb, - 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:&, + 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:#, 15=d,6:/OH,8^180:*/H,12:/*OH ) EXT( @@ -181,7 +181,7 @@ endfont <30,Ph,2=?6,-4=?6,(1,12)=?5[2], -1:O,-1=zb, 7:@,60~wf`0.75,70~si_`1.3, -45,N,/_,9~wb:&, +45,N,/_,9~wb:#, 15=dl, 6:/OH,8^180:*/H,12:/*OH \end{verbatim} @@ -192,7 +192,7 @@ endfont font_wd:=80mm; font_ht:=35mm; beginfont("NO:5","EN:Erythromycin","MW:733.93"); MCa(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!, @@ -210,7 +210,7 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93"); \begin{minipage}[b]{85mm} \begin{verbatim} <30,|<=1,<-120,60,60,60,-60,60, -60,-60,60,60,60,-60,60,60,>|,1:&, +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, @@ -226,7 +226,7 @@ $5:\*^30`1.7,O,!,|,?6`.7,6:O, font_wd:=80mm; font_ht:=35mm; beginfont("EN:Paclitaxel","MW:853.918") MCa(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 @@ -242,7 +242,7 @@ 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, @@ -261,9 +261,9 @@ beginfont("NO:6","EN:Vancomycin","MW:1449.25"); MCa(0.9,0)( <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,-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:#,>|, {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, @@ -285,10 +285,10 @@ endfont; <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, +-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, diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index f553da1e7dc..e2f44387b1d 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.32 Copyright (c) 2013-2018 Akira Yamaji +% mcf2graph ver 4.33 Copyright (c) 2013-2018 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, @@ -34,9 +34,9 @@ tracingstats:=1; message " This is mcf2graph ver 4.3 2018.06"; %------------------------------------------------------------------------------------------------- -newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt; +newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char; numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[], - tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],chgA[]; + tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[]; string tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter,atomfont, save_atomfont,save_defaultfont; picture mol_stru[]; @@ -119,7 +119,7 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li _dl,_mb,_N,_O,_S,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env, _tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_postG,_postH, _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop, - _size_a,_numeric,_jump_at,_connect_at); + _size_a,_numeric,_jump_at,_connect_at,_set_and,_chg_charge); 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= @@ -199,13 +199,14 @@ def endfont= enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def set_def_MC= - save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,}, + save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#, |,||,|<,>|,|<=,|:,:|,_,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; tertiarydef a:b == change_atom(a,b) enddef; def { == '''( enddef; let } == ); + def &primary s == (_set_and,ASCII(s)) enddef; vardef $primary a == a-4095 enddef; def ^^primary n == (_tmp_rot,n) enddef; def ~~primary n == (_tmp_line,n) enddef; def '`primary n == (_tmp_len,n) enddef; def :>primary n == (_tmp_env,n) enddef; @@ -213,8 +214,7 @@ def set_def_MC= def <primary n == (_rot_ang,n) enddef; tertiarydef a^b == ^^b,a enddef; tertiarydef a`b == '`b,a enddef; tertiarydef a~b == ~~b,a enddef; tertiarydef a>b == :>b,a enddef; - def & == _connect_at enddef; - def @ == _jump_at enddef; def \ == @,0 enddef; + def # == _connect_at enddef; def @ == _jump_at enddef; def \ == @,0 enddef; 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; @@ -319,12 +319,17 @@ vardef change_atom(expr a,b)= if (b>=H)and(b<=U):: if b==N:: PP(a,_N) elseif b==O:: PP(a,_O) elseif b==S:: PP(a,_S) else:: PX(a)(_chg_atom,b) fi - elseif b==NH:: PA(_set_clr,1) PP(a,_N) PX(a)(_postH,H) PA(_set_clr,0) - elseif b==_jump_at:: PA(_jp_atom,a) - elseif b==_connect_at:: PA(_cyc,a) + ef b==NH:: PA(_set_clr,1) PP(a,_N) PX(a)(_postH,H) PA(_set_clr,0) + ef b==_jump_at:: PA(_jp_atom,a) + ef b==_connect_at:: PA(_cyc,a) fi - elseif pair b:: PA(_set_clr,1) PX(a)(xpart(b),ypart(b)) PA(_set_clr,0) - elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC) + ef pair b:: + if xpart(b)==_set_and:: + PA(_set_and,ypart(b)) PA(_chg_charge,a) + else:: + PA(_set_clr,1) PX(a)(xpart(b),ypart(b)) PA(_set_clr,0) + fi + ef color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC) fi fi sub_int %------- Retern value ------- enddef; @@ -465,7 +470,7 @@ def draw_dblarrow text t = draw arrow_path t enddef; %------------------------------------------------------------------------------------------------- -arrow_head:=(ahlength,-(sind 0.5ahangle)*ahlength)--(0,0)-- +arrow_head:=(0,0)--(ahlength,-(sind 0.5ahangle)*ahlength)-- (ahlength, (sind 0.5ahangle)*ahlength)--cycle; %------------------------------------------------------------------------------------------------- def ahead_angle(expr p) = @@ -502,7 +507,7 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)= begingroup save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len, temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA, - glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,sA, + glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,sA,sC,sD,pA, op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX; %----------------------------------------------------------------------------------------------- def PA= sub_add enddef; @@ -512,7 +517,8 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)= %----------------------------------------------------------------------------------------------- numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[], op_com[][],op_par[][],op_cnt[]; - string sA; + string sA,sC,sD; + pair pA; %----------------------------------------------------------------------------------------------- if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi @@ -543,18 +549,8 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)= for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor %----------------------------------------------------------------------------------------------- - for i=1 upto cntA: - sA:=substring(3,4) of strD[numS[i]]; - if sA="+": chgA[i]:=1; ef sA="-": chgA[i]:=-1; else: chgA[i]:=0; fi - if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end): - if sw_numberA=2: nA:=i-numberA_start+1; - elseif sw_numberA=3: if numberA_end<cntA: nA:=numberA_end-i+1; else: nA:=cntA-i+1; fi - else: nA:=i; fi - if i<10: draw_atom(i,posA[i],0,decimal(nA),1); - else: draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1); fi - elseif sw_numberB>=1: - else: draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]); fi - endfor + proc_draw_atom; + proc_draw_charge; %----------------------------------------------------------------------------------------------- sftX:=margin_left_right-minX+(font_wd-mol_wd-2margin_left_right)*FW; sftY:=margin_top_bottom-minY+(font_ht-mol_ht-2margin_top_bottom)*FH; @@ -656,10 +652,48 @@ def char_use_check= endfor fi enddef; +%----------------------------------------------------------------------------------------------- +def proc_draw_atom= + for i=1 upto cntA: + if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end): + if sw_numberA=2: nA:=i-numberA_start+1; + elseif sw_numberA=3: if numberA_end<cntA: nA:=numberA_end-i+1; else: nA:=cntA-i+1; fi + else: nA:=i; fi + if i<10: draw_atom(i,posA[i],0,decimal(nA),1); + else: draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1); fi + elseif sw_numberB>=1: + else: draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]); fi + endfor +enddef; +%------------------------------------------------------------------------------------------------- +def proc_draw_charge= + for i=1 upto cntA: + if andA[i]<>0: + sA:=char(andA[i]); + nA:=ang_br[i]+and_rot[i]; + nC:=nA mod 90; + if strD[numS[i]]="": nB:=.5atom_wd; + else: + if nC<45: nB:=.85atom_wd+sind(nC)*.5atom_wd; + else: nB:=.85atom_wd+cosd(nC)*.5atom_wd; + fi + fi + pA:=sfB(posA[i]-(.35atom_wd,.35atom_wd),nB,nA); + draw_char(sA,pA,atom_wd,bond_pen_wd*ratio_char_bond,0); + else: sA:=""; + fi + nA:=length(strD[numS[i]]); + sC:=substring(nA-3,nA-2) of strD[numS[i]]; + if (sA="+")or(sC="+"): chargeA[i]:=1; + ef (sA="-")or(sC="-"): chargeA[i]:=-1; + else: chargeA[i]:=0; + fi + endfor +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_bond_atom(expr n)= f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0; - stkL[0]:=bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si; + stkL[0]:=bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si; andAT:=0; for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor %----------------------------------------------------------------------------------------------- for i=n upto cntD[0]: @@ -700,7 +734,7 @@ def proc_bond_atom(expr n)= ef nC=_dl: lineB[getB(par)]:=dl; ef nC=_mb: lineB[getB(-1)]:=par; ef (nC=_chg_line)or(nC=_tmp_line): lineT:=par; - ef nC=_tmp_rot: rotT:=par; + ef nC=_tmp_rot: rotT:=par; ef nC=_cyc: f_end:=getA(par); check_adrA(f_end); add_atom; ef nC=_cyc_eB: f_end:=eB[getB(par)]; add_atom; ef nC=_cyc_sB: f_end:=sB[getB(par)]; add_atom; @@ -715,6 +749,9 @@ def proc_bond_atom(expr n)= ef nC=_term: termA; ef nC=_set_colorA: colorA[getA(adrT)]:=par; ef nC=_set_colorB: colorB[getB(adrT)]:=par; + ef nC=_set_and: andAT:=par; + ef nC=_chg_charge: andA[getA(par)]:=andAT; andAT:=0; + if rotT<>0: and_rot[getA(par)]:=rotT; fi fi endfor enddef; @@ -723,8 +760,10 @@ def add_atom= lineB[incr cntB]:=lineT; lineT:=si; if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi - if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT; strAT:=0; - if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_bra:=0; fi + if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT; + andA[cntA]:=andAT; andAT:=strAT:=and_rot[cntA]:=0; + if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi + if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_bra:=0; fi if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- @@ -802,15 +841,30 @@ vardef getB(expr n)= if n>=1: stkB[adrS+1]+n ef n=0: tempB ef n>=-999: cntB+n+1 else: stkB[adrS]+n+4095 fi enddef; %-------------------------------------------------------------------------------------------------- -def termA= if f_term=0: if f_bra=0: numS[incr cntA]:=strAT; strAT:=0; - if f_MP=1: colorA[cntA]:=0; fi else: f_bra:=0; fi f_term:=1; fi enddef; -def termB= if f_term=0: if f_bra=0:ang_br[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef; +def termA= + if f_term=0: + if f_bra=0: + cntA:=cntA+1; numS[cntA]:=strAT; andAT:=strAT:=and_rot[cntA]:=andA[cntA]:=0; + if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi + if f_MP=1: colorA[cntA]:=0; fi + else: f_bra:=0; + fi + f_term:=1; + fi +enddef; +%-------------------------------------------------------------------------------------------------- +def termB= + if f_term=0: + if f_bra=0: cntA:=cntA+1; ang_br[cntA]:=angT; else:f_bra:=0; fi + f_term:=1; + fi +enddef; %-------------------------------------------------------------------------------------------------- def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT); enddef; %-------------------------------------------------------------------------------------------------- -def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 180; nC:=.5tbl_str_wd[numS[n]]*atom_wd; - if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC); - else :glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi enddef; +def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 90; nC:=.5tbl_str_wd[numS[n]]*atom_wd; + if nB<45: glu:=glu+((sind(nB)*nC)++nC); + else: glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi enddef; %-------------------------------------------------------------------------------------------------- vardef proc_env(expr n,m,a,b)= r:=(n mod 360); if m>=sub_emb_start: parD[m][cntB-temp_cntB] else: @@ -962,14 +1016,14 @@ Me:='(); Et:='(!); Pr:=!x2:='(!,!); Bu:=!x3:='(!,!,!); for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor %================================================================================================= -H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P"); -H[1]:='("{H^+^}");H[-1]:='("{H^-^}");C[1]:='("{C^+^}");C[-1]:='("{C^-^}"); -O[1]:='("{O^+^}");O[-1]:='("{O^-^}");N[1]:='("{N^+^}");N[-1]:='("{N^-^}"); -S[1]:='("{S^+^}");S[-1]:='("{S^-^}");P[1]:='("{P^+^}");P[-1]:='("{P^-^}"); -F:='("F");I:='("I"); +H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P");F:='("F");I:='("I"); Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu}"); Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}"); Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U"); +H[1]:='("{H^+^}");H[-1]:='("{H^-^}");C[1]:='("{C^+^}");C[-1]:='("{C^-^}"); +O[1]:='("{O^+^}");O[-1]:='("{O^-^}");N[1]:='("{N^+^}");N[-1]:='("{N^-^}"); +S[1]:='("{S^+^}");S[-1]:='("{S^-^}");P[1]:='("{P^+^}");P[-1]:='("{P^-^}"); +Li[1]:='("{Li^+^}"); Na[1]:='("{Na^+^}"); Cl[-1]:='("{Cl^-^}"); Br[-1]:='("{Br^-^}"); %------------------------------------------------------------------------------------------------- R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}"); %------------------------------------------------------------------------------------------------- @@ -1017,7 +1071,7 @@ char_size_set(.35)(.9)("i"); char_size_set(.4)( 1)(".,:;'`^"); %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_char(expr CHR,POS,WD,PEN,NUM)= -save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,pathO,pathOh,pos,dw,dwh,dwv,cdw,ppcs,sbp; +save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,pathO,pathOh,pos,dw,dwh,dwv,cdw,ppcs,sbp,sC; path pathO,pathOh; string sC; pair Z[],pos; @@ -1127,7 +1181,7 @@ ef sC="_": dwh Z03--Z21; ef sC="=": dwh (hP,.3aH)--(fW,.3aH); dwh (hP,.6aH)--(fW,.6aH); ef sC="/": dw (fW,fH)..Z01; ef sC="+": dwv Z19--Z14; dwh Z09--Z10; -ef sC="*": dw Z19--Z14; dw Z09--Z10; dw (fW,fH)--Z01; dw Z13--Z21; +ef sC="*": dw Z19--Z14; dw Z09--Z10; dw (.2aW,.2aH)--(.8aW,.8aH); dw (.2aW,.8aH)--(.8aW,.2aH); else: fi enddef; @@ -1138,12 +1192,14 @@ vardef fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef vardef fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef; vardef fdl(expr n)(expr s)=fixed_l(n)(decimal(s)) enddef; def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; +%-------------------------------------------------------------------------------------------------- def bond_check(expr a)(text s)= nF:=0; for list=s: if list=bond_cnt: nF:=1; fi endfor if nF=0: warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds"); fi enddef; +%-------------------------------------------------------------------------------------------------- vardef stripP(expr a)= if length(a)=4: substring (1,3) of a elseif length(a)=6: substring (1,2) of a @@ -1298,7 +1354,7 @@ def proc_report_out= fdr(10)(round_auto(ypart(posA[i])/bond_len))&" ) "&fixed_l(8)(strD[numS[i]])& " "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) else: &" " fi - if chgA[i]<>0: &fdr(8)(chgA[i]) fi; + if chargeA[i]<>0: &fdr(8)(chargeA[i]) fi; endfor message "------------------------------------------------------------------"; message "< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>"; @@ -1350,7 +1406,7 @@ def proc_mol_out= for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/bond_len)& fdr(10)(ypart(posA[i])/bond_len)& fdr(10)(0)&" "&fixed_l(2)(stripP(strD[numS[i]]))&" 0 0 0 0"; - if chgA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chgA[i]; fi + if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi endfor for i=1 upto cntB: if lineB[i]<>0: if (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2; @@ -1377,7 +1433,7 @@ def proc_mol_out= for i=1 upto cntA: printf "M V30 "&decimal(i)&" "&stripP(strD[numS[i]])&" "& decimal(xpart(posA[i])/bond_len)&" "&decimal(ypart(posA[i])/bond_len)&" 0 0" - if chgA[i]<>0: &" CHG="&decimal(chgA[i]) fi; + if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi; endfor printf "M V30 END ATOM"; printf "M V30 BEGIN BOND"; |