diff options
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 7 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 2 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 8 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 246507 -> 246539 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 14 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 423710 -> 424900 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 48 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 122121 -> 122124 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 6 | ||||
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 493 |
10 files changed, 305 insertions, 273 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 9c09903a52f..14416e27018 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 2016-10-14 + Changelog of mcf2graph software package by Akira Yamaji 2016-10-19 ******************************************************************************* +[ver. 4.00 / 2016-10-19] + -change solid mode parameter + 1:solid ratio,2:solid length + -update MCF syntax manual + [ver. 3.99 / 2016-10-14] -miner update -update MCF syntax manual diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 8e6448d57bc..f15f95db01b 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 : 3.99 2016-10-14 + version : 4.00 2016-10-19 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 95bb5c69b2a..a226e61c5d9 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 2016.10.12 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.10.19 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 3.98 or later +input mcf2graph.mf; %%% it must be version 4.00 or later %------------------------------------------------------------------------- font_wd#:=33mm#; font_ht#:=24mm#; @@ -15,8 +15,8 @@ var3:="cal_FM"; tag3:="cFM"; var4:="cal_MW"; tag4:="cMW"; %%%% outputtemplate:="%3c-%j.png"; %%%% sw_auxfix:=1; -%%%% var3:="len_x"; tag3:="Lx"; -%%%% var4:="len_y"; tag4:="Ly"; +%%%% var3:="mol_wd"; tag3:="mWD"; +%%%% var4:="mol_ht"; tag4:="mHT"; %%%% var5:="cal_MW"; tag5:="cMW"; %%%% var6:="cal_FM"; tag6:="cFM"; %%%% var7:="inf_USE"; tag7:="USE"; 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 44b8054eb16..344ff649809 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_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf index c87fb0ac718..ac215938a39 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -1,18 +1,18 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2016.10.13 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2016.10.19 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 3.98 or later +input mcf2graph.mf; %% it must be version 4.00 or later %------------------------------------------------------------------------ sw_auxout:=0; sw_mol_frame:=0; sw_expand:=0; sw_start_vector:=0; +sw_solid:=2; %%%%%sw_checklist:=1; %*********************************************************************** font_wd#:=35mm#; font_ht#:=25mm#; bond_len#:=6mm#; -sw_solid:=1; %*********************************************************************** beginfont("EN:Glycine") MCf(<30,NH2,!0,!,COOH) @@ -691,12 +691,16 @@ beginfont("EN:Switwch numberingB") endfont %*********************************************************************** beginfont("EN:Switwch Solid ratio") + font_wd#:=70mm#; font_ht#:=20mm#; bond_len#:=8mm#; - MCd(1,1)(0,.5)(Ph,4:/Me) + MCd(1,1)(0,.5)(Ph) sw_solid:=1; + ratio_bond_width:=0.1; + MCd(1,1)(.55,.5)(Ph) + sw_solid:=2; bond_len#:=6mm#; - MCd(1,1)(1,.5)(Ph,4:/Me) + MCd(1,1)(1,.5)(Ph) endfont %*********************************************************************** beginfont("EN:Switwch Expand") 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 d2a37baa124..3a928ca1b33 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 cb9ea163a93..8f4e56a582c 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 2016.10.13 +% Molecular Coding Format manual by Akira Yamaji 2016.10.19 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\usepackage{graphicx} @@ -711,21 +711,25 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \subsubsection{Solid mode} \begin{verbatim} - MCd(1,1)(0,.5)(Ph,4:/Me) - sw_solid:=1; - bond_len#:=6mm#; - MCd(1,1)(1,.5)(Ph,4:/Me) + sw_solid=1 : + ratio_bond_width=0.1 + font_width=70mm + (bond_len#=70mm*0.1=7mm) + ** ignore bond_len# + + sw_solid=2 : + bond_len#=6mm# + ** ignore ratio_bond_width \end{verbatim} \MCFstructure\\ \makebox[5mm]{}% -\makebox[30mm]{\tt 0 :default}% -\makebox[30mm]{\tt 1}% +\makebox[25mm]{\tt 0 :default}% +\makebox[25mm]{\tt 1}% +\makebox[20mm]{\tt 2}% %----------------------------------------------------------------------------- \subsubsection{Expand mode} \begin{verbatim} - MCd(1,.5)(0,0.5)(<30,Ph,4:/COOH,3:/NH2) - sw_expand:=1; - MCd(1,.5)(1,0.5)(<30,Ph,4:/COOH,3:/NH2) + default: sw_expand=0 \end{verbatim} \MCFstructure\\ \makebox[5mm]{}% @@ -734,9 +738,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \subsubsection{Substituent off mode} \begin{verbatim} - MCd(1,.5)( 0,0.5)(<30,Ph,4:/Cl,3:/F) - sw_subst_off:=1; - MCd(1,.5)( 1,0.5)(<30,Ph,4:/Cl,3:/F) + default: sw_subst_off=0 \end{verbatim} \MCFstructure\\ \makebox[5mm]{}% @@ -745,9 +747,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \subsubsection{Single bond mode} \begin{verbatim} - MCd(1,.5)( 0,0.5)(<30,Ph,4:/Cl,3:/F) - sw_bond_single:=1; - MCd(1,.5)( 1,0.5)(<30,Ph,4:/Cl,3:/F) + default: sw_bond_single=0 \end{verbatim} \MCFstructure\\ \makebox[5mm]{}% @@ -758,9 +758,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \subsubsection{Start vector} \begin{verbatim} - MCf(<30,Ph,4:/Cl,3:/F) - sw_start_vector:=1; - MCf(<30,Ph,4:/Cl,3:/F) + default: sw_start_vector=0 \end{verbatim} \MCFstructure\\ \makebox[5mm]{}% @@ -839,21 +837,21 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \subsection{Local setting} \begin{verbatim} - beginfont() MCd(1,.4)(0,.5)(Ph) endfont + beginfont() MCf(Ph) endfont beginfont() ratio_thickness_bond:=0.05; - MCd(1,.4)(0.5,.5)(Ph) + MCf(Ph) endfont - beginfont() MCd(1,.4)(1,.5)(Ph) endfont + beginfont() MCf(Ph) endfont \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \subsection{Global setting} \begin{verbatim} ratio_thickness_bond:=0.05; - beginfont() MCd(1,.4)( 0,.5)(Ph) endfont - beginfont() MCd(1,.4)(.5,.5)(Ph) endfont - beginfont() MCd(1,.4)( 1,.5)(Ph) endfont + beginfont() MCf(Ph) endfont + beginfont() MCf(Ph) endfont + beginfont() MCf(Ph) endfont \end{verbatim} \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 Binary files differindex cac18e1243e..58823d3eb6f 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 c69c8f8077b..28c3da998fa 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 2016.10.12 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2016.10.19 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf it must be version 3.99 or later +%%% mcf2graph.mf it must be version 4.00 or later \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% @@ -11,7 +11,7 @@ input mcf2graph.mf; mp_log_name:="temp-info.aux"; sw_auxout:=1; - var3:="len_x"; tag3:="Lx"; + var3:="mol_wd"; tag3:="Lx"; var4:="cal_MW"; tag4:="cMW"; var5:="cal_FM"; tag5:="cFM"; fi}% diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 10fdeaad35a..2a0146315ab 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 3.99 Copyright (c) 2013-2016 Akira Yamaji +% mcf2graph ver 4.00 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, @@ -30,17 +30,16 @@ % Set output checklist : mpost -s ahlength=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message " This is mcf2graph ver 3.9 2016.10"; +message " This is mcf2graph ver 4.0 2016.10"; %------------------------------------------------------------------------------------------------- -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[], - stkL[],stkM[],strW[],lineB[],lenB[],ps_com[],ps_adr[],op_com[][],op_par[][],op_cnt[], - comMC[][],parMC[][],stock_p[],cntMC[],colorA[],colorB[],tblN[],tblB[][],wtA[],sumA[], +newinternal nA,nB,nC,nD,nE,nF,cntA,cntB,minX,minY,sftX,sftY; +pair posB[],posA[]; +numeric angB[],angA[],br_ang[],sB[],eB[],f_char[],char_w[],char_h[],char_d[],strA[],str_wd[], + lineB[],lenB[],ps_com[],ps_adr[],op_com[][],op_par[][],op_cnt[], + comMC[][],parMC[][],cntMC[],tblN[],tblB[][],tblWt[],colorA[],colorB[],stock_para[], CH[],NH[],NO[],SO[],CCl[],CF[],CBr[],?[],![],Ph[]; -path pA,pB,pC,pT; -string info[],tblA[],com_str[],var[],tag[],cal_FM,mp_log_name,inf_NO,inf_MW,inf_EN,inf_JN,inf_FM, - inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_str,cal_MW_str,aux_delimiter,s_tag,s_var; -picture atom_font[],chem_structure,temp_picture; +string info[],tblA[],com_str[],var[],tag[],mp_log_name,aux_delimiter; +picture atom_font[],chem_structure; %------------------------------------------------------------------------------------------------- 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:=0; @@ -48,7 +47,7 @@ sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_clip:=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 -%------------------------------------------------------------------------------------------------- +%================================================================================================= if known green: f_MP:=1; color color_list[]; mp_log_name:=jobname&"-info.aux"; @@ -60,7 +59,7 @@ if known green: f_MP:=1; elseif ahangle=3: sw_MOLout:=1; def shipit = enddef; % MDL Molefile on fi outputtemplate:="%j-%3c."&outputformat; - def beginchar(expr a,b,c,d)= beginfig(char_num) w:=b*pt; h:=c*pt; enddef; + def beginchar(expr a,b,c,d)= beginfig(a) w:=b*pt; h:=c*pt; enddef; def endchar = endfig enddef; def printf expr s= write s to mp_log_name enddef; def # = enddef; @@ -77,12 +76,12 @@ let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = primarydef a SUB b = a-b enddef; ?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1; first_def_number:=500; user_def_number:=2500; ab_def_number:=3000; -margin_left_right:=margin_top_bottom:=0.4mm; ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36; -ratio_thickness_bond:=0.015; offset_atom#:=0.8pt#; -ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; ratio_zebragap_bond:=0.12; -ratio_zebra_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=.050; -offset_thickness#:=0.2pt#; offset_bond_gap#:=0.3pt#; offset_zebra_gap#:=0.1pt#; -offset_wedge#:=0.4pt#; thickness_font_frame#:=0.2pt#; +margin_left_right:=margin_top_bottom:=0.4mm; ratio_bond_width:=0.1; +ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.015; +ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; ratio_zebragap_bond:=0.12; +ratio_zebra_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=.050; +offset_thickness#:=0.2pt#; offset_bond_gap#:=0.3pt#; offset_zebra_gap#:=0.1pt#; +offset_atom#:=0.8pt#; offset_wedge#:=0.4pt#; thickness_font_frame#:=0.2pt#; max_bond_length#:=10mm; bond_len#:=8mm#; par_s=ASCII("{"); par_e=ASCII("}"); score_u=ASCII("_"); hat=ASCII("^"); max_inf_num:=12; for i:=1 upto max_inf_num: info[i]:=":"; endfor @@ -98,57 +97,40 @@ def parameter_list= sw_start_vector,sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip, margin_left_right,margin_top_bottom,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond, ratio_chain_ring,max_bond_width,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond, - ratio_wedge_bond,ratio_atomgap_atom,bond_len#,offset_atom#,offset_wedge#,max_bond_length#, - offset_zebra_gap#,offset_bond_gap#,thickness_font_frame#,offset_thickness#, - numberA_start,numberA_end,numberB_start,numberB_end + ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width, + bond_len#,offset_atom#,offset_wedge#,max_bond_length#,offset_zebra_gap#,offset_bond_gap#, + thickness_font_frame#,offset_thickness#,numberA_start,numberA_end,numberB_start,numberB_end enddef; %------------------------------------------------------------------------------------------------- -nA:=0; for list=parameter_list: stock_p[incr nA]:=list; endfor +nA:=0; for list=parameter_list: stock_para[incr nA]:=list; endfor def store_par(text t)= - nA:=0; for list=t: if stock_p[incr nA]<>list: stock_p[nA]:=list; fi endfor enddef; + nA:=0; for list=t: if stock_para[incr nA]<>list: stock_para[nA]:=list; fi endfor enddef; def restore_par(text t)= nA:=0; - forsuffixes list=t: if list<>stock_p[incr nA]: list:=stock_p[nA]; fi endfor enddef; -%------------------------------------------------------------------------------------------------- + forsuffixes list=t: if list<>stock_para[incr nA]: list:=stock_para[nA]; fi endfor enddef; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= - inf_EN:=inf_JN:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:=""; inf_MW:="0"; - len_x:=len_y:=cntA:=inf_num:=f_beginchar:=0; - store_par(parameter_list); - save_wd#:=font_wd#; save_ht#:=font_ht#; - for list=s: - inf_num:=inf_num+1; info[inf_num]:=list; - nA:=0; for i=0 upto length(list): if pic_c(i,list)=":": nA:=i; fi exitif nA>0; endfor - if nA>0: - s_tag:=substring (0,nA) of list; s_var:=substring (nA+1,length(list)) of list; - if s_tag="NO": inf_NO:=s_var; elseif s_tag="MW": inf_MW:=s_var; - elseif s_tag="EN": inf_EN:=s_var; elseif s_tag="JN": inf_JN:=s_var; - elseif s_tag="FM": inf_FM:=s_var; elseif s_tag="CAS": inf_CAS:=s_var; - elseif s_tag="USE": inf_USE:=s_var; elseif s_tag="EXA": inf_EXA:=s_var; - elseif s_tag="EXB": inf_EXB:=s_var; fi - fi - endfor - clearit; + store_par(parameter_list); save_wd#:=font_wd#; save_ht#:=font_ht#; + f_beginchar:=inf_num:=0; + for list=s: info[incr inf_num]:=list; endfor enddef; %------------------------------------------------------------------------------------------------- def endfont= - if (sw_font_frame=1)or(sw_font_frame=3): - AUX(0,0)(draw_frame(w,h,(0,0),thickness_font_frame);) fi + if (sw_font_frame=1)or(sw_font_frame=3): AUX(0,0)(draw_frame(w,h,(0,0),thickness_font_frame);) fi if (sw_font_frame=2)or(sw_font_frame=3): AUX(0,0)(draw_frame(w-2margin_left_right,h-2margin_top_bottom, (margin_left_right,margin_top_bottom),thickness_font_frame);) fi if sw_font_frame=4: AUX(0,0)(draw_corner(w,h,thickness_font_frame);) fi - if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): mol_check; fi - if sw_auxout=1: auxfile_out; fi - if sw_checklist=1: checklist_out; fi - if sw_MOLout=1: MOLfileout; fi + if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): proc_calc_out; fi char_num:=char_num+1; currentpicture:=chem_structure; chem_structure:=nullpicture; endchar; + clearit; restore_par(parameter_list); font_wd#:=save_wd#; font_ht#:=save_ht#; if proc_end=1: scantokens("bye"); fi enddef; %------------------------------------------------------------------------------------------------- def char_size_set(expr a)(expr b)(expr c)(expr s)= for j=0 upto length(s)-1: nA:=ASCII(pic_c(j,s)); - if f_FON[nA]=1: atom_w[nA]#:=atom_wd#*a; atom_h[nA]#:=atom_wd#*b; atom_d[nA]#:=atom_wd#*c; - define_pixels(atom_w[nA],atom_h[nA],atom_d[nA]); fi + if f_char[nA]=1: char_w[nA]#:=atom_wd#*a; char_h[nA]#:=atom_wd#*b; char_d[nA]#:=atom_wd#*c; + define_pixels(char_w[nA],char_h[nA],char_d[nA]); fi endfor enddef; %------------------------------------------------------------------------------------------------- @@ -171,41 +153,39 @@ def mol_size_setup= enddef; %------------------------------------------------------------------------------------------------- def mol_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]); - if strA[i]<>0: str_len:=nC:=num_d:=0; - for j=0 upto length(com_str[strA[i]])-1: - nA:=ASCII(pic_c(j,com_str[strA[i]])); - if (nA=score_u)or(nA=hat)or(nA=par_s)or(nA=par_e): - if (nA=hat)and(nC<.5atom_wd): nC:=.5atom_wd; fi; - if (nA=score_u)and(num_d<.5atom_wd): num_d:=.5atom_wd; fi; - else: str_len:=str_len+atom_w[nA]; fi - endfor - str_ang:=(br_ang[i] mod 360); num_f:=str_len; - if (str_ang<=91)or(str_ang>=269): num_f:=0; else: str_len:=0; fi - if (xpos-num_f+.5atom_wd)<min_x: min_x:=xpos-num_f+.5atom_wd; - elseif (xpos+str_len-.5atom_wd)>max_x: max_x:=xpos+str_len-.5atom_wd; fi - if (ypos-num_d-.5atom_wd)<min_y: min_y:=ypos-num_d-.5atom_wd; - elseif (ypos+nC+.5atom_wd)>max_y: max_y:=ypos+nC+.5atom_wd; fi - else: if xpos<min_x: min_x:=xpos; elseif xpos>max_x: max_x:=xpos; fi - if ypos<min_y: min_y:=ypos; elseif ypos>max_y: max_y:=ypos; fi fi - endfor - len_x:=max_x-min_x; len_y:=max_y-min_y; -enddef; -%------------------------------------------------------------------------------------------------- -def mol_resize(expr WD,HT)= - if (len_y/len_x)>(font_ht/font_wd): factor:=(font_ht*HT-2margin_top_bottom)/len_y; - else: factor:=(font_wd*WD-2margin_left_right)/len_x; fi + begingroup + save xpos,ypos,str_len,max_x,max_y; + minX:=minY:= 4095.999; max_x:=max_y:=-4095.999; + for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]); + if strA[i]<>0: str_len:=nC:=nD:=0; + for j=0 upto length(com_str[strA[i]])-1: + nA:=ASCII(pic_c(j,com_str[strA[i]])); + if (nA=score_u)or(nA=hat)or(nA=par_s)or(nA=par_e): + if (nA=hat)and(nC<.5atom_wd): nC:=.5atom_wd; fi; + if (nA=score_u)and(nD<.5atom_wd): nD:=.5atom_wd; fi; + else: str_len:=str_len+char_w[nA]; fi + endfor + str_ang:=(br_ang[i] mod 360); nF:=str_len; + if (str_ang<=91)or(str_ang>=269): nF:=0; else: str_len:=0; fi + if (xpos-nF+.5atom_wd)<minX: minX:=xpos-nF+.5atom_wd; + elseif (xpos+str_len-.5atom_wd)>max_x: max_x:=xpos+str_len-.5atom_wd; fi + if (ypos-nD-.5atom_wd)<minY: minY:=ypos-nD-.5atom_wd; + elseif (ypos+nC+.5atom_wd)>max_y: max_y:=ypos+nC+.5atom_wd; fi + else: if xpos<minX: minX:=xpos; elseif xpos>max_x: max_x:=xpos; fi + if ypos<minY: minY:=ypos; elseif ypos>max_y: max_y:=ypos; fi fi + endfor + mol_wd:=max_x-minX; mol_ht:=max_y-minY; + endgroup enddef; %------------------------------------------------------------------------------------------------- -for i=1 upto 128: f_FON[i]:=0; endfor asc0:=ASCII("0"); asc9:=ASCII("9"); +for i=1 upto 128: f_char[i]:=0; endfor asc0:=ASCII("0"); asc9:=ASCII("9"); def char_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 + for i=1 upto 128: if f_char[i]<>0: f_char[i]:=0; fi endfor + if (sw_numberA>=1)or(sw_numberB>=1): for j=asc0 upto asc9: f_char[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 + f_char[ASCII(pic_c(j,com_str[strA[i]]))]:=1; endfor fi endfor fi enddef; -%------------------------------------------------------------------------------------------------- +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def set_def_MC= save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||, d,w,z,inside_def_MC; @@ -232,8 +212,10 @@ enddef; %------------------------------------------------------------------------------------------------- def PM(expr a,b,c)= comMC[a][incr cntMC[a]]:=b; parMC[a][cntMC[a]]:=c; enddef; vardef '(text s)= ''(incr mc_num)(s); mc_num enddef; -def ''(expr k)(text s)= begingroup - if unknown inside_def_MC:: set_def_MC fi cntMC[k]:=0; +def ''(expr k)(text s)= + begingroup + if unknown inside_def_MC:: set_def_MC fi + cntMC[k]:=0; for list==s:: if known list:: if pair list:: PM(k,xpart(list),ypart(list)) @@ -242,11 +224,11 @@ def ''(expr k)(text s)= begingroup for i==1 upto cntMC[list]:: PM(k,comMC[list][i],parMC[list][i]) endfor else:: PM(k,_mk_bond,list) fi elseif string list:: com_str[incr str_cnt]:=list; PM(k,_set_atom,str_cnt) - if pic_c(0,list)=="{":: strW[str_cnt]:=1.7; else:: strW[str_cnt]:=1; fi fi fi + if pic_c(0,list)=="{":: str_wd[str_cnt]:=1.7; else:: str_wd[str_cnt]:=1; fi fi fi endfor endgroup enddef; -%------------------------------------------------------------------------------------------------- +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def !?(expr a)(expr b) = PB(_jp_bond,a) PB(_get_len,a) PB(_push,0) PB(_chg_len,_ring_len) for i==1 upto b-2:: PB(_mk_bond,360 DIV b) endfor PB(_pop,0) @@ -277,14 +259,13 @@ def fuse_large(expr a)(expr b)(expr c) = PB(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) PB(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) PB(_pop,0) if a>=1:: PB(_cyc_eB,0) else:: PB(_cyc_eB,list) fi elseif b==8:: - PB(_jp_bond,a) PB(_push,0) PB(_chg_len,c DIV 10) PB(_mk_bond,(360 DIV 8)-(c-8)) - PB(_mk_bond,(360 DIV 8)+((c-8) DIV 3)) PB(_mk_bond,(360 DIV 8)+((c-8) DIV 3)) - PB(_mk_bond,(360 DIV 8)+((c-8) DIV 3)) PB(_mk_bond,(360 DIV 8)+((c-8) DIV 3)) - PB(_mk_bond,(360 DIV 8)+((c-8) DIV 3)) + PB(_jp_bond,a) PB(_push,0) PB(_chg_len,c DIV 10) PB(_mk_bond,45-(c-8)) + PB(_mk_bond,45+((c-8) DIV 3)) PB(_mk_bond,45+((c-8) DIV 3)) PB(_mk_bond,45+((c-8) DIV 3)) + PB(_mk_bond,45+((c-8) DIV 3)) PB(_mk_bond,45+((c-8) DIV 3)) PB(_pop,0) if a>=1:: PB(_cyc_eB,0) else:: PB(_cyc_eB,list) fi fi enddef; -%------------------------------------------------------------------------------------------------- +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def PB(expr a,b)= cntBS:=cntBS+1; comMC[ab_num][cntBS]:=a; parMC[ab_num][cntBS]:=b; enddef; def $$(text t)(expr e) = begingroup save cntBS; cntBS:=0; ab_num:=ab_num+1; @@ -310,27 +291,20 @@ enddef; def PA(expr a,b)= cntAS:=cntAS+1; comMC[ab_num][cntAS]:=a; parMC[ab_num][cntAS]:=b; enddef; def PAs(text t)= for list==t:: PA(xpart(list),ypart(list)) endfor enddef; def @@(text t)(expr s)= - begingroup save cntAS,xs,ys; cntAS:=0; ab_num:=ab_num+1; + begingroup + save cntAS,xs,ys; cntAS:=0; ab_num:=ab_num+1; if known s:: if numeric s:: if (s>=H)and(s<=U):: for list==t:: if s==N:: PA(_N,list) elseif s==O:: PA(_O,list) elseif s==S:: PA(_S,list) - else:: PA(_set_adr,list) PA(_chg_atom,s) fi - endfor - elseif s==NH:: - for list==t:: - if numeric list:: PAs((_N,list),~~no,'`_size_a,(_H,list)) - elseif pair list:: PAs(list) fi - endfor - elseif s==SOO:: - for list==t:: - PAs((_S,list),(_set_adr,list),^^35,~~dm,(_set_psA,O),^^-35,~~dm,(_set_psA,O)) - endfor - elseif s==SO:: - for list==t:: - if numeric list:: PAs((_S,list),(_set_adr,list),~~dm,(_set_psA,O)) - elseif pair list:: PAs(list) fi - endfor + else:: PA(_set_adr,list) PA(_chg_atom,s) fi endfor + elseif s==NH:: for list==t:: if numeric list:: PAs((_N,list),~~no,'`_size_a,(_H,list)) + elseif pair list:: PAs(list) fi endfor + elseif s==SOO:: for list==t:: PAs((_S,list),(_set_adr,list), + ^^35,~~dm,(_set_psA,O),^^-35,~~dm,(_set_psA,O)) endfor + elseif s==SO:: for list==t:: + if numeric list:: PAs((_S,list),(_set_adr,list),~~dm,(_set_psA,O)) + elseif pair list:: PAs(list) fi endfor fi elseif pair s:: xs:=xpart(s); ys:=ypart(s); PA(_set_clr,1) for list==t:: @@ -370,37 +344,39 @@ def ps_get(expr n)= endfor proc_bond_atom(cntC+1); if cntP>cntPS: ps_get(cntPS+1); fi 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; % MC fill draw %------------------------------------------------------------------------------------------------- def MCd(expr RW,RH)(expr FW,FH)(text s)= mc_num:=user_def_number; ab_num:=ab_def_number; crR:=-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); + cntA:=cntB:=cntPS:=cntC:=cntP:=0; com_str[0]:=""; str_cnt:=2000; if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi if (sw_expand=1)or(sw_MOLout=1): expand_set; fi - ''(0)(s,(_term,0)); proc_bond_atom(1); cntA_skeleton:=cntA; cntB_skeleton:=cntB; + ''(0)(s,(_term,0)); proc_bond_atom(1); cntA_skeleton:=cntA; cntB_skeleton:=cntB; if cntP>0: ps_get(1); fi define_pixels(font_wd,font_ht,thickness_font_frame); char_use_check; - if sw_solid>=1: mol_size_setup; proc_skeleton; mol_scaling; + if sw_solid=1: bond_len#:=font_wd#*ratio_bond_width; + mol_size_setup; proc_skeleton; mol_scaling; + elseif sw_solid=2: mol_size_setup; proc_skeleton; mol_scaling; else: - bond_len#:=0.025font_wd#; mol_size_setup; - for i=1 upto 6: - proc_skeleton; mol_scaling; mol_resize(RW,RH); exitif factor=1; + bond_len#:=3mm#; mol_size_setup; + for i=1 upto 6: proc_skeleton; mol_scaling; + if (mol_ht/mol_wd)>(font_ht/font_wd): factor:=(font_ht*RH-2margin_top_bottom)/mol_ht; + else: factor:=(font_wd*RW-2margin_left_right)/mol_wd; fi + exitif factor=1; bond_len#:=bond_len#*factor; mol_size_setup; endfor if bond_len#>max_bond_length#: bond_len#:=max_bond_length#; mol_size_setup; proc_skeleton; mol_scaling; fi fi - char_font_setup; + char_font_setup(char_pen_wd); if sw_subst_off=1: cntA:=cntA_skeleton; cntB:=cntB_skeleton; fi %---------------------------------------------------------------------------------------- if f_beginchar=0: - if sw_clip=1: font_wd#:=font_wd#*((len_x+2margin_left_right)/font_wd); - font_ht#:=font_ht#*((len_y+2margin_top_bottom)/font_ht); fi + if sw_clip=1: font_wd#:=font_wd#*((mol_wd+2margin_left_right)/font_wd); + font_ht#:=font_ht#*((mol_ht+2margin_top_bottom)/font_ht); fi beginchar(char_num,font_wd#,font_ht#,0); f_beginchar:=1; fi 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 @@ -412,13 +388,13 @@ def MCd(expr RW,RH)(expr FW,FH)(text s)= 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],br_ang[i],com_str[strA[i]],strW[strA[i]]); fi + else: draw_atom(i,posA[i],br_ang[i],com_str[strA[i]],str_wd[strA[i]]); fi endfor - sft_X:=margin_left_right-min_x+(w-len_x-2margin_left_right)*FW; - sft_Y:=margin_top_bottom-min_y+(h-len_y-2margin_top_bottom)*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); + sftX:=margin_left_right-minX+(w-mol_wd-2margin_left_right)*FW; + sftY:=margin_top_bottom-minY+(h-mol_ht-2margin_top_bottom)*FH; + if sw_mol_frame=1: AUX(sftX,sftY)(draw_frame(mol_wd,mol_ht,(minX,minY),0.2pt);) fi + if sw_start_vector=1: AUX(sftX,sftY)(start_vector) fi + addto chem_structure also currentpicture shifted (sftX,sftY); clearit; enddef; %------------------------------------------------------------------------------------------------ @@ -433,11 +409,16 @@ 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; -%------------------------------------------------------------------------------------------------ -def proc_bond_atom(expr n)= - f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=env:=0; - stkL[0]:=bondL:=crR; lenT:=crR; for i=1 upto 5: stkA[i]:=stkB[i]:=0; endfor - for i=n upto cntMC[0]: com:= comMC[0][i]; par:=parMC[0][i]; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +def proc_bond_atom(expr n)= + begingroup + save com,par,adrA,adrB,f_bra,f_end,f_term,rotT,adrS,f_lineT,f_rotT,f_lenT,f_envT,envT,env, + lenT,strAT,stkA,stkB,stkL,bondL,temp_len,lineT; + numeric stkB[],stkA[],stkL[]; + f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=env:=strAT:=0; + stkL[0]:=bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si; + for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor + for i=n upto cntMC[0]: com:=comMC[0][i]; par:=parMC[0][i]; if com=_push: if par=1: stkL[adrS]:=bondL; stkA[incr adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB; elseif par=0: temp_len:=bondL; fi @@ -483,6 +464,7 @@ def proc_bond_atom(expr n)= elseif com=_set_colorB: colorB[getB(adrT)]:=par; fi endfor + endgroup enddef; %------------------------------------------------------------------------------------------------- def add_atom= @@ -494,8 +476,14 @@ def add_atom= enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def proc_skeleton= - envT:=env:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; for i=1 upto 5: stkA[i]:=stkB[i]:=0; endfor - adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=0; + begingroup + save com,par,adrA,adrB,cntA,cntB,angT,adrS,env,envT,rotT,lineT, + f_end,f_bra,rotT,f_term,f_lineT,f_rotT,f_lenT,f_envT,stkA,stkB,stkM; + numeric stkB[],stkA[],stkM[]; + adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=0; + envT:=env:=f_lineT:=f_rotT:=f_lenT:=f_envT:=stkM[0]:=0; lineT:=si; + angA[0]:=angB[0]:=br_ang[0]:=0; posA[0]:=posB[0]:=posB[1]:=(0,0); + for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor for i=1 upto cntMC[0]: com:=comMC[0][i]; par:=parMC[0][i]; if com=_push: if par=1: stkM[adrS]:=env; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB; @@ -524,6 +512,7 @@ def proc_skeleton= elseif com=_stack_reset: stkA[adrS+1]:=0; fi endfor + endgroup enddef; %------------------------------------------------------------------------------------------------- vardef getA(expr n)= @@ -536,17 +525,17 @@ def termA= if f_term=0: if f_bra=0: strA[incr cntA]:=strAT; strAT:=0; def termB= if f_term=0: if f_bra=0: br_ang[incr cntA]:=angT; else: f_bra:=0; fi f_term:=1; fi enddef; def proc_cyc(expr n)= add_bond(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]]*atom_wd; +def glu_c(expr n)= if strA[n]<>0: nB:=angT mod 180; nC:=.5str_wd[strA[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 add_bond(expr m)= - cntB:=cntB+1; if m=_arg_ang: tn:=proc_env(angT,env,60,-60); else: tn:=m; fi + cntB:=cntB+1; if m=_arg_ang: nA:=proc_env(angT,env,60,-60); else: nA:=m; fi if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posB[cntB]; angA[cntA]:=angT; - if tn>=0: br_ang[cntA]:=angT+tn/2-90; else: br_ang[cntA]:=angT+tn/2+90; fi + if nA>=0: br_ang[cntA]:=angT+nA/2-90; else: br_ang[cntA]:=angT+nA/2+90; fi else: f_bra:=0; fi - angB[cntB]:=angT:=(angT+tn) mod 360; + angB[cntB]:=angT:=(angT+nA) mod 360; if f_end=0: if lenB[cntB]=_size_a: posB[cntB+1]:=sfB(posB[cntB],atom_wd,angT); else: nA:=lenB[cntB];glu:=0; if nA<0: nA:=-nA; glu_c(adrT);glu_c(cntA+1); fi posB[cntB+1]:=sfB(posB[cntB],nA*bond_len+glu,angT); fi @@ -554,8 +543,7 @@ def add_bond(expr m)= else: f_end:=0; f_term:=1; fi enddef; %------------------------------------------------------------------------------------------------- -vardef proc_env(expr n,m,a,b)= - r:=(n mod 360); +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 @@ -564,6 +552,8 @@ enddef; %------------------------------------------------------------------------------------------------- def pic_c(expr i,s)= substring(i,i+1) of s enddef; def draw_atom(expr n,p,r,s,w)= + begingroup + save dx,u,j,pairA,pairT; pair pairA,pairT; if ((r mod 360)<=90+1)or((r mod 360)>=270-1): dx:=1; else: dx:=-1; fi pairT:=p-(.5atom_wd*w*dx,.5atom_wd); u:=j:=0; for i=0 upto length(s)-1: nB:=ASCII(pic_c(i,s)); @@ -572,94 +562,98 @@ def draw_atom(expr n,p,r,s,w)= if nB=score_u: if u=0: u:=-.5; else:u:=0; fi; elseif nB=hat: if u=0: u:= .5; else:u:=0; fi; elseif (nB<>par_s)and(nB<>par_e): - nA:=atom_w[nB]; pairA:=pairT+(.5*((dx-1)*nA),u*atom_wd); + nA:=char_w[nB]; pairA:=pairT+(.5*((dx-1)*nA),u*atom_wd); if sw_atom_frame=1: draw_frame(nA,atom_wd,pairA,0.1pt); fi if (sw_numberA>=1)or(sw_numberB>=1): erase fill unitsquare xscaled nA yscaled atom_wd shifted pairA wpcs 0.01pt; fi - addto currentpicture also atom_font[nB] shifted (pairA-(0,atom_d[nB])) Cp(colorA[n]); + addto currentpicture also atom_font[nB] shifted (pairA-(0,char_d[nB])) Cp(colorA[n]); pairT:=pairT+(nA*dx,0); fi endfor + endgroup enddef; -%------------------------------------------------------------------------------------------------- +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def wpcs expr n= withpen pencircle scaled n enddef; def wpss expr n= withpen pensquare scaled n enddef; def sqr(expr WD,HT)= ((0,0)--(WD,0)--(WD,HT)--(0,HT)--cycle) enddef; def sfB(expr p,l,r)= p shifted ((l,0) rotated r) enddef; -def wz_put(expr PA,PB,PD,CL)= save nA,nC,nD; nC:=length(Le-Ls); +def wz_put(expr PA,PB,PD,CL)= nC:=length(Le-Ls); for i=0 upto nC/zebra_gap: nA:=zebra_gap*i/nC; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/nC; if nD>((nC-zebra_gap)/nC): nD:=1; fi fill nA[PB,PA]--nA[PD,PA]--nD[PD,PA]--nD[PB,PA]--cycle Cp(CL); endfor enddef; -def bz_put(expr PA,PB,PC,PD,CL)= save nA,nC,nD; nC:=length(Le-Ls); +def bz_put(expr PA,PB,PC,PD,CL)= nC:=length(Le-Ls); for i=0 upto nC/zebra_gap: nA:=zebra_gap*i/nC; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/nC; fill nA[PB,PA]--nA[PD,PC]--nD[PD,PC]--nD[PB,PA]--cycle Cp(CL); endfor enddef; def cut_off(expr p,w,h,s)= p intersectionpoint sqr(1.1w,1.1h) shifted (s-(.5(1.1w),.5(1.1h))); enddef; def clipping(expr SA,SB,PA,PB,LEN)= - pT:=PA--PB; tn:=0.6atom_wd/LEN; + pT:=PA--PB; nA:=0.6atom_wd/LEN; if (SA=0)and(SB=0): Ls:=PA; Le:=PB; pA:=pB:=pT; pC:=0.1[PA,PB]--0.1[PB,PA]; - elseif SA=0: Ls:=PA; Le:=cut_off(pT,atom_wd*strW[SB],atom_wd,PB); - pA:=Ls--Le; pB:=Ls--tn[PB,PA]; pC:=0.1[PA,PB]--Le; - elseif SB=0: Ls:= cut_off(pT,atom_wd*strW[SA],atom_wd,PA); Le:=PB; - pA:=Ls--Le; pB:=tn[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA]; - else: Ls:=cut_off(pT,atom_wd*strW[SA],atom_wd,PA); Le:=cut_off(pT,atom_wd*strW[SB],atom_wd,PB); - pB:=tn[PA,PB]--tn[PB,PA]; pC:=pA:=Ls--Le; fi + elseif SA=0: Ls:=PA; Le:=cut_off(pT,atom_wd*str_wd[SB],atom_wd,PB); + pA:=Ls--Le; pB:=Ls--nA[PB,PA]; pC:=0.1[PA,PB]--Le; + elseif SB=0: Ls:= cut_off(pT,atom_wd*str_wd[SA],atom_wd,PA); Le:=PB; + pA:=Ls--Le; pB:=nA[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA]; + else: Ls:=cut_off(pT,atom_wd*str_wd[SA],atom_wd,PA); + Le:=cut_off(pT,atom_wd*str_wd[SB],atom_wd,PB); + pB:=nA[PA,PB]--nA[PB,PA]; pC:=pA:=Ls--Le; fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def draw_wv= - nB:=3bond_pen_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 draw_bond(expr n,BP,EP,ANG,LN)= -nC:=length(posA[EP]-posA[BP]); -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 bond_pen_wd; - if known colorB[n]: nB:=colorB[n]; fi - if (LN=si)or(sw_bond_single=1): draw pA Cp(nB); - elseif LN=dl:draw pA Cp(nB); draw sfB(pC,bondgap,ap) Cp(nB); - elseif LN=dr:draw pA Cp(nB); draw sfB(pC,bondgap,am) Cp(nB); - elseif LN=dm:draw sfB(pB,bondgap/1.75,ap) Cp(nB); draw sfB(pB,bondgap/1.75,am) Cp(nB); - elseif LN=tm:draw pA Cp(nB);draw sfB(pA,bondgap,ap) Cp(nB); draw sfB(pA,bondgap,am) Cp(nB); - elseif LN=wf:fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; - elseif LN=wb:fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; - elseif LN=bd:draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); - elseif LN=bz:bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am),nB); - elseif LN=zf:wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB); - elseif LN=zb:wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB); - elseif LN=dt:for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor - elseif LN=wv:draw_wv; - elseif LN=vf:draw pA Cp(nB);draw sfB(Le,bondgap,ANG-150)--Le--sfB(Le,bondgap,ANG+150) Cp(nB); - elseif LN=vb:draw pA Cp(nB);draw sfB(Ls,bondgap,ANG-30)--Ls--sfB(Ls,bondgap,ANG+30) Cp(nB); - elseif LN=si_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs .75bondgap; draw pA Cp(nB); - elseif LN=wf_:erase fill sfB(0.15[Ls,Le],.5ww,ap)--sfB(0.15[Ls,Le],.5ww,am)-- - sfB(0.85[Ls,Le],1.25ww,am)--sfB(0.85[Ls,Le],1.25ww,ap)--cycle; - fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; - elseif LN=wb_:erase fill sfB(0.15[Ls,Le],1.25ww,ap)--sfB(0.15[Ls,Le],1.25ww,am)-- - sfB(0.85[Ls,Le],.5ww,am)--sfB(0.85[Ls,Le],.5ww,ap)--cycle; - fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; - elseif LN=bd_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.5bondgap; - draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); + begingroup + save ww,ap,am,hpt,pA,pB,pC,pT,Ls,Le; pair Ls,Le; path pA,pB,pC,pT; + nC:=length(posA[EP]-posA[BP]); + 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 bond_pen_wd; + if known colorB[n]: nB:=colorB[n]; fi + if (LN=si)or(sw_bond_single=1): draw pA Cp(nB); + elseif LN=dl:draw pA Cp(nB); draw sfB(pC,bondgap,ap) Cp(nB); + elseif LN=dr:draw pA Cp(nB); draw sfB(pC,bondgap,am) Cp(nB); + elseif LN=dm:draw sfB(pB,bondgap/1.75,ap) Cp(nB); draw sfB(pB,bondgap/1.75,am) Cp(nB); + elseif LN=tm:draw pA Cp(nB);draw sfB(pA,bondgap,ap) Cp(nB); draw sfB(pA,bondgap,am) Cp(nB); + elseif LN=wf:fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; + elseif LN=wb:fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; + elseif LN=bd:draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); + elseif LN=bz:bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am),nB); + elseif LN=zf:wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB); + elseif LN=zb:wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB); + elseif LN=dt:for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor + elseif LN=wv:draw_wv; + elseif LN=vf:draw pA Cp(nB);draw sfB(Le,bondgap,ANG-150)--Le--sfB(Le,bondgap,ANG+150) Cp(nB); + elseif LN=vb:draw pA Cp(nB);draw sfB(Ls,bondgap,ANG-30)--Ls--sfB(Ls,bondgap,ANG+30) Cp(nB); + elseif LN=si_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs .75bondgap; draw pA Cp(nB); + elseif LN=wf_:erase fill sfB(0.15[Ls,Le],.5ww,ap)--sfB(0.15[Ls,Le],.5ww,am)-- + sfB(0.85[Ls,Le],1.25ww,am)--sfB(0.85[Ls,Le],1.25ww,ap)--cycle; + fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; + elseif LN=wb_:erase fill sfB(0.15[Ls,Le],1.25ww,ap)--sfB(0.15[Ls,Le],1.25ww,am)-- + sfB(0.85[Ls,Le],.5ww,am)--sfB(0.85[Ls,Le],.5ww,ap)--cycle; + fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; + elseif LN=bd_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.5bondgap; + draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); + fi + if (sw_numberB>=1)and(n>=numberB_start)and(n<=numberB_end): + if sw_numberB=2: nB:=n-numberB_start+1; + elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-n+1; else: nB:=cntB-n+1; fi + else: nB:=n; fi + draw_atom(n,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi fi - if (sw_numberB>=1)and(n>=numberB_start)and(n<=numberB_end): - if sw_numberB=2: nB:=n-numberB_start+1; - elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-n+1; else: nB:=cntB-n+1; fi - else: nB:=n; fi - draw_atom(n,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi -fi + endgroup 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 + 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 tag[i]=""; if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi & @@ -700,11 +694,11 @@ CCl3:='(/Cl,/Cl^60,60,Cl);CBr3:='(/Br,/Br^60,60,Br);O_H:='(O,!,H);CO_H:='(//O,!, %------------------------------------------------------------------------------------------------ CO_OH:='(//O,!,O,!,H); C_N:='(!~tm,N); N_HH:='(N,/H,60,H); N_OO:='(N,//O,60~dm,O); S_H:='(S,!,H); N_H:='(N,/H); C_HHH:='(/H,/H^60,60,H); -%------------------------------------------------------------------------------------------------ +%-------------------------------------------------------------------------------------------------- def expand_set= save CH,NH,NO,OH,CHO,COOH,CN,SH; CH3:=C_HHH; NH:=N_H; NH2:=N_HH; NO2:=N_OO; OH:=O_H; CHO:=CO_H; COOH:=CO_OH; CN:=C_N; SH:=S_H; 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; @@ -713,20 +707,20 @@ def PO= z10..(.8aW,fH)..tension 1.5..(.2aW,fH)..z09..(.2aW,hP)..tension 1.5..(.8 enddef; def POh= (hP,.25aH)..z19..(fW,.25aH)..(hW,hH)..cycle enddef; def FD(expr c)(text s)= -if f_FON[ASCII(c)]=1: - aW:=atom_w[ASCII(c)]*(1-ratio_atomgap_atom*2); - aH:=atom_h[ASCII(c)]*(1-ratio_atomgap_atom*2); +if f_char[ASCII(c)]=1: + aW:=char_w[ASCII(c)]*(1-ratio_atomgap_atom*2); + aH:=char_h[ASCII(c)]*(1-ratio_atomgap_atom*2); fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH; z01=( 0,hP); z02=(hP, 0); z03=(hP,hP); z05=(aW,hP); z07=(fW, 0); z08=( 0,hH); z09=(hP,hH); 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 (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd); - clearxy; save x,y; clearit; fi + clearxy; save x,y; clearit; +fi enddef; -%------------------------------------------------------------------------------------------------- -def char_font_setup= -pickup pencircle scaled char_pen_wd; fP:=char_pen_wd; hP:=.5char_pen_wd; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +def char_font_setup(expr a)= pickup pencircle scaled a; fP:=a; hP:=.5a; FD(" ")(); FD(".")(drawdot z19 wpcs fP); FD(",")(drawdot z19 wpcs fP; draw (hW+.5fP,hP)..(hW+.3fP,-fP)..(hW-.5fP,hP-2fP)); @@ -809,51 +803,79 @@ FD("x")(draw z18--z07 vL scaled 1.4; draw (fW,aH)--z02 vL scaled 1.4); FD("y")(draw z18--(hW,hH) vL scaled 1.4; draw (fW,aH)--z02 vL scaled 1.4); FD("z")(draw z12--z16 hL;draw (1.4hP,fP)--(aW-1.4hP,aH-fP) vL scaled 1.4; draw z01--z05 hL); enddef; -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def blank_str:= " " enddef; def fixed_r(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef; def fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef; 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 + if com_str[strA[s]]=t: if bond_cnt>n: + warning(fdr(4)(s)&" ["&com_str[strA[s]]&"] has "&fdr(3)(bond_cnt)&" 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 +%=================================================================================================== +def proc_get_info= + for j=1 upto inf_num: + nA:=0; for i=0 upto length(info[j]): if pic_c(i,info[j])=":": nA:=i; fi exitif nA>0; endfor + if nA>0: + s_tag:=substring (0,nA) of info[j]; + s_var:=substring (nA+1,length(info[j])) of info[j]; + if s_tag="NO": inf_NO:=s_var; elseif s_tag="MW": inf_MW:=s_var; + elseif s_tag="EN": inf_EN:=s_var; elseif s_tag="JN": inf_JN:=s_var; + elseif s_tag="FM": inf_FM:=s_var; elseif s_tag="CAS": inf_CAS:=s_var; + elseif s_tag="USE": inf_USE:=s_var; elseif s_tag="EXA": inf_EXA:=s_var; + elseif s_tag="EXB": inf_EXB:=s_var; fi + fi endfor enddef; -%------------------------------------------------------------------------------------------------- -tbl_cnt:=0; +%-------------------------------------------------------------------------------------------------- +def STa(expr a,b)= tblA[incr awt_tbl_cnt]:=a; tblN[awt_tbl_cnt]:=0; tblWt[awt_tbl_cnt]:=b; enddef; +def STb(expr a)(text s)= tblA[incr awt_tbl_cnt]:=a; tblN[awt_tbl_cnt]:=0; + for list=s: tblN[awt_tbl_cnt]:=tblN[awt_tbl_cnt]+1; + for j=1 upto awt_tbl_cnt: if list=tblA[j]: tblB[awt_tbl_cnt][tblN[awt_tbl_cnt]]:=j; fi endfor + endfor +enddef; +%-------------------------------------------------------------------------------------------------- +awt_tbl_cnt:=0; +def set_atom_wt_tbl= STa("C",12.0107); STa("H",1.00794); STa("{Al}",26.9815); STa("{As}",74.9236); STa("B",10.811); STa("{Br}",79.904); STa("{Ca}",40.078); STa("{Cl}",35.453); STa("{Cu}",63.546); STa("D",2.012); STa("F",18.9984); STa("{Fe}",55.845); STa("{Hg}",200.59); STa("I",126.90447); STa("K",39.0983); STa("{Li}",6.941); STa("{Mg}",24.305); STa("N",14.0067); STa("{Na}",22.98977); STa("{Ni}",58.693); STa("O",15.9994); STa("P",30.973761); STa("S",32.065); STa("{Si}",28.0855); STa("{Sn}",118.71); STa("{Ti}",47.867); STa("{Zn}",65.409); -tbl_max:=tbl_cnt;; +%-------------------------------------------------------------------------------------------------- STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N"); -STb("CHO")("C","H","O"); STb("N{O_2_}")("N","O","O"); STb("N{H_2_}")("N","H","H"); +STb("SH")("S","H"); STb("CHO")("C","H","O"); STb("N{O_2_}")("N","O","O"); +STb("N{H_2_}")("N","H","H"); STb("S{O_3_}")("S","O","O","O"); STb("COOH")("C","O","O","H"); STb("C{H_3_}")("C","H","H","H"); STb("C{F_3_}")("C","F","F","F"); -%------------------------------------------------------------------------------------------------- -def mol_check= - 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; +enddef; +%=================================================================================================== +def proc_calc_out= + begingroup + save warning_cnt,cal_MW,cal_MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,hide_H, + inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; + numeric sumA[],bondC[]; + string cal_FM,cal_MW_str,sumA,s_tag,s_var, + inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; + inf_NO:=inf_EN:=inf_JN:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:=inf_MW:=""; + cal_MW_str:=cal_FM:=""; hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0; + if awt_tbl_cnt=0: set_atom_wt_tbl fi + proc_get_info; + for i=1 upto awt_tbl_cnt: sumA[i]:=0; endfor + for i=1 upto cntA: knownA:=bond_cnt:=0; for j=1 upto cntB: if (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2; elseif (lineB[j]=tm): bondC[j]:=3; elseif lineB[j]=nl: bondC[j]:=0; elseif lineB[j]=0: bondC[j]:=0; else: bondC[j]:=1; fi - if (sB[j]=i)or(eB[j]=i): nA:=nA+bondC[j]; fi endfor - Bcnt[i]:=nA; + if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor + Bcnt[i]:=bond_cnt; if com_str[strA[i]]="": com_str[strA[i]]:="C"; fi - if com_str[strA[i]]="C": if nA<4: hide_H:=hide_H+(4-nA); fi fi + if com_str[strA[i]]="C": if bond_cnt<4: hide_H:=hide_H+(4-bond_cnt); fi fi B_check(i)("C")(4); B_check(i)("H")(1); B_check(i)("O")(2); B_check(i)("F")(1); B_check(i)("{Cl}")(1); B_check(i)("Br}")(1); - for j=1 upto tbl_cnt: + for j=1 upto awt_tbl_cnt: if com_str[strA[i]]=tblA[j]: if tblN[j]=0: sumA[j]:=sumA[j]+1; else: for k=1 upto tblN[j]: sumA[tblB[j][k]]:=sumA[tblB[j][k]]+1; endfor fi @@ -861,23 +883,26 @@ def mol_check= if knownA=0: warning(" Unknown Str("&com_str[strA[i]]&") is used "&decimal(i)); fi endfor sumA[2]:=sumA[2]+hide_H; - for i=1 upto tbl_max: + for i=1 upto awt_tbl_cnt: if sumA[i]>=1: - tmp_wtp:=(wtA[i]/100)*sumA[i]; - if (tmp_wtp<=40)and(cal_MWp<=40): cal_MW:=cal_MW+(wtA[i]*sumA[i]); + tmp_wtp:=(tblWt[i]/100)*sumA[i]; + if (tmp_wtp<=40)and(cal_MWp<=40): cal_MW:=cal_MW+(tblWt[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 + if sw_auxout=1: auxfile_out; fi + if sw_checklist=1: checklist_out; fi + if sw_MOLout=1: MOLfileout; fi + endgroup enddef; -%------------------------------------------------------------------------------------------------ -def checklist_out= - nA:=0; cal_MW_str:=""; +%================================================================================================== +def checklist_out= nA:=0; 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); - message "% Shift width * height = "& fdr(8)(min_x)&" * "&fdr(8)(min_y); + message "% width * height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht); + message "% Shift width * height = "& fdr(8)(minX)&" * "&fdr(8)(minY); message "% Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd); message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)& " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H ="&fdr(3)(hide_H); @@ -892,18 +917,18 @@ def checklist_out= message "%Fomula / Molecular weight ---------------------------------------"; 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: + for i=1 upto awt_tbl_cnt: 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 + message "% "&fixed_l(4)(stripP(tblA[i]))&"("&fdr(9)(tblWt[i])&") * "&fdr(6)(sumA[i])&" = " + if tmp_wtp<=40: &fdr(12)(tblWt[i]*sumA[i]); else: &fdr(12)(tmp_wtp)&" * 100"; fi fi endfor message "% Weight Calc: " &cal_MW_str &" / Input: " - if scantokens(inf_MW)>0: &inf_MW &" / weight gap= " &decimal(cal_MW-scantokens(inf_MW)) fi; + if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW-scantokens(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; + 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)&"-"&inf_EN&".mol"; printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf ""; @@ -919,4 +944,4 @@ def MOLfileout= printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&" 0 0"; fi endfor printf "M END"; enddef; -%----------------------------------------------------------------------------------------------- +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |