diff options
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 171 |
1 files changed, 69 insertions, 102 deletions
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 3d31e5f4ed1..364d4b12f88 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 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.03.21 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf must be version 4.61 +% ** mcf2graph.mf must be version 4.62 +% ** use mcf_data_base.mcf \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% @@ -37,6 +38,7 @@ \section{MCF example} \noindent% %------------------------------------------------------------------------------------ + use molecular data base file 'mcf\_exa\_data.mcf'\\ {{\tt FM(C) :} molecular formula calculated by mcf2graph\\ {{\tt MW(C) :} molecular weight calculated by mcf2graph\\ {{\tt MW(D) :} molecular weight from literature data @@ -44,31 +46,21 @@ \subsection{Chlorophyll a} \noindent% \begin{verbatim} -beginfont("NO:1","EN:Chlorophyll a","MW:893.49", - %----------------------------------------------------------------------- - ": <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,##,||, ", - ": {2,9,15,20~zf}:/_,8:/!,14:/!!, ", - ": @4,\`1.45,Mg,&17,@-1,&11~vb,@-1,&23~vb, ", - ": @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ") - %----------------------------------------------------------------------- - fsize:=(100mm,50mm); +beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a") + fsize:=(100mm,45mm); if check(mc)=0: MC(scantokens(mc)) fi + ext( + defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm)); + ) endfont \end{verbatim} %------------------------------------------------------------------------------------ \begin{mplibcode} -beginfont("NO:1","EN:Chlorophyll a","MW:893.49", - %----------------------------------------------------------------------- - ": <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,##,||, ", - ": {2,9,15,20~zf}:/_,8:/!,14:/!!, ", - ": @4,\`1.45,Mg,&17,@-1,&11~vb,@-1,&23~vb, ", - ": @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ") - %----------------------------------------------------------------------- - fsize:=(100mm,50mm); +beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a") + fsize:=(100mm,45mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -79,28 +71,24 @@ beginfont("NO:1","EN:Chlorophyll a","MW:893.49", endfont \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Gibberellin A3} +\subsection{Okadaic acid} \noindent% \begin{verbatim} -beginfont("NO:4","EN:Gibberellin A3","MW:346.37", - %-------------------------------------------------------- - ": <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, ", - ": @5,40~zf`1,O,60,//O^180,&14~zb, ", - ": 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 ") - %-------------------------------------------------------- - fsize:=(120mm,30mm); +beginfont("f:mcf_data_base","t:EN","v:Okadaic acid") + fsize:=(150mm,35mm); if check(mc)=0: MC(scantokens(mc)) fi + ext( + defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm)); + ) endfont; \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("NO:4","EN:Gibberellin A3","MW:346.37", - %-------------------------------------------------------- - ": <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, ", - ": @5,40~zf`1,O,60,//O^180,&14~zb, ", - ": 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 ") - %-------------------------------------------------------- - fsize:=(120mm,30mm); +beginfont("f:mcf_data_base","t:EN","v:Okadaic acid") + fsize:=(150mm,35mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -116,7 +104,7 @@ endfont; \noindent% %---------------------------------------------------------------------------- \begin{verbatim} -beginfont("NO:5","EN:Erythromycin","MW:733.93", +beginfont("EN:Erythromycin","MW:733.93", %------------------------------------------------------------------ ": <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}:/*_, ", @@ -124,13 +112,13 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93", ": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!, ", ": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?! ") %------------------------------------------------------------------ - fsize:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi endfont; \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("NO:5","EN:Erythromycin","MW:733.93", +beginfont("EN:Erythromycin","MW:733.93", %------------------------------------------------------------------ ": <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}:/*_, ", @@ -138,7 +126,7 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93", ": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!, ", ": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?! ") %------------------------------------------------------------------ - fsize:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -159,7 +147,7 @@ beginfont("EN:Paclitaxel","MW:853.918", ": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", ": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") %--------------------------------------------------------------------- - fsize:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} @@ -172,7 +160,7 @@ beginfont("EN:Paclitaxel","MW:853.918", ": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", ": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") %--------------------------------------------------------------------- - fsize:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -217,30 +205,24 @@ endfont \noindent% %---------------------------------------------------------------------------- \begin{verbatim} -beginfont("NO:6","EN:Vancomycin","MW:1449.25"); -fsize:=(150mm,50mm); -MC(<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, +% extract from molecular data base file 'mcf_data_base.mcf' +EN:Vancomycin;MW:1449.25 ++ +<-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,@$1,60,//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,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH) -endfont; + @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH +------------------------------------------------------------------------------- \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("NO:6","EN:Vancomycin","MW:1449.25"); -fsize:=(150mm,45mm); -MC(<-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,@$1,60,//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,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, - @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH) +beginfont("f:mcf_data_base","t:EN","v:Vancomycin") +fsize:=(150mm,40mm); + if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; label.lrt("FM(C): "&cal_FM,(0,h-4mm)); @@ -254,53 +236,38 @@ endfont; \noindent% %-------------------------------------------------------------------------------- \begin{verbatim} -beginfont("NO:7","EN:Maitotoxin","MW:3425.86") -fsize:=(170mm,70mm); -MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, - @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_`1^60, - {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, - @6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, - @6,\,O,30,SOO,30,"O{Na}", - @36,-45~zf,O,30,SOO,30,"O{Na}", - @150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl) -endfont +% extract from molecular data base file 'mcf_data_base.mcf' +EN:Maitotoxin;MW:3425.86 ++ +<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, + @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, + @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, + {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, + 100,107,113,114,122,123,130,131,140,141,148,149}:O, + {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, + {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, + {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, + {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, + {6,46,50,53,60,67,74}:*/H^-60, + {9,18,85,93,112,139,143,147}:*/_`1^60, + {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, + @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, + @6,\,O,30,SOO,30,"O{Na}", + @$36,-45~zf,O,30,SOO,30,"O{Na}", + @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl +------------------------------------------------------------------------------- \end{verbatim} %-------------------------------------------------------------------------------- \begin{mplibcode} -fsize:=(170mm,60mm); -beginfont("NO:7","EN:Maitotoxin","MW:3425.86") -MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, - @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_`1^60, - {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, - @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, - @6,\,O,30,SOO,30,"O{Na}", - @$36,-45~zf,O,30,SOO,30,"O{Na}", - @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl - ) - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,.8h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,.8h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,.8h-13mm)); - ) +beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + fsize:=(170mm,55mm); + if check(mc)=0: MC(scantokens(mc)) fi + ext( + defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,.8h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,.8h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,.8h-13mm)); + ) endfont \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |