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authorNorbert Preining <norbert@preining.info>2022-02-28 03:02:40 +0000
committerNorbert Preining <norbert@preining.info>2022-02-28 03:02:40 +0000
commit7a8d1925127ad121a8f591db931524f9b8eacb93 (patch)
treedf5084184ea4d6732d6a9fae1d263b6915dbb36d /graphics
parenta911d39178540078c8ff5bc880418478d7433c40 (diff)
CTAN sync 202202280302
Diffstat (limited to 'graphics')
-rw-r--r--graphics/mcf2graph/CHANGELOG6
-rw-r--r--graphics/mcf2graph/README4
-rw-r--r--graphics/mcf2graph/mcf2graph.mp560
-rw-r--r--graphics/mcf2graph/mcf_data_base.mcf2
-rw-r--r--graphics/mcf2graph/mcf_exa_soc.mp8
-rw-r--r--graphics/mcf2graph/mcf_example.pdfbin431593 -> 431779 bytes
-rw-r--r--graphics/mcf2graph/mcf_example.tex4
-rw-r--r--graphics/mcf2graph/mcf_man_soc.mp32
-rw-r--r--graphics/mcf2graph/mcf_manual.pdfbin292313 -> 289267 bytes
-rw-r--r--graphics/mcf2graph/mcf_manual.tex10
-rw-r--r--graphics/mcf2graph/mcf_mplib_exa.pdfbin197089 -> 195943 bytes
-rw-r--r--graphics/mcf2graph/mcf_mplib_exa.tex4
12 files changed, 277 insertions, 353 deletions
diff --git a/graphics/mcf2graph/CHANGELOG b/graphics/mcf2graph/CHANGELOG
index 5ef0c1644d..a6625b3c3e 100644
--- a/graphics/mcf2graph/CHANGELOG
+++ b/graphics/mcf2graph/CHANGELOG
@@ -1,6 +1,10 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2022-02-20
+ Changelog of mcf2graph software package by Akira Yamaji 2022-02-27
*******************************************************************************
+[ver. 4.81 / 2022-02-27]
+ -update mcf2graph.mp
+ -update MCF manual
+
[ver. 4.80 / 2022-02-20]
-update mcf2graph.mp
-update mcf_data_base.mcf
diff --git a/graphics/mcf2graph/README b/graphics/mcf2graph/README
index 7cf9d4cbbc..b3fe39068e 100644
--- a/graphics/mcf2graph/README
+++ b/graphics/mcf2graph/README
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 4.80 2022-02-20
+ version : 4.81 2022-02-27
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -46,7 +46,7 @@
(11) >mpost -s ahlength=7 FILENAME => output report file
4. License
- mcf2graph ver 4.80 Copyright (c) 2013-2022 Akira Yamaji
+ mcf2graph ver 4.81 Copyright (c) 2013-2022 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
diff --git a/graphics/mcf2graph/mcf2graph.mp b/graphics/mcf2graph/mcf2graph.mp
index b440e07e06..a34c4a9054 100644
--- a/graphics/mcf2graph/mcf2graph.mp
+++ b/graphics/mcf2graph/mcf2graph.mp
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.80 Copyright (c) 2013-2022 Akira Yamaji
+% mcf2graph ver 4.81 Copyright (c) 2013-2022 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,
@@ -33,18 +33,14 @@
% Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME
% Set output report : mpost -s ahlength=7 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-tracingstats:=1;
-message "* This is mcf2graph ver 4.80 2022.02.20";
+message "* This is mcf2graph ver 4.81 2022.02.27";
+tracingstats:=1; prologues:=3; warningcheck:=0;
%-------------------------------------------------------------------------------------------------
-newinternal numeric nA,nB,nC,nD,nE,nF,nH,nN,nL,nR,nS,nU,nP,nW,nX,nY,mc_row;
-newinternal string tempc,temps,blanks,aux_delimiter,atomfont,sC,sI,sS,sT,sV,cC,cH,cO,cN,cS,cF,cP,
- file_input,file_output;
-numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],tbl_atom_wt[],
+numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[],
tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[];
-string mc[],mc,save_str[],tbl_atom_str[],strD[],tag[],default_data_file,default_temp_file,mpfont;
-pair save_pair[],msize,mposition,fsize,fmargin,dum,mpos;
-picture mol_pic[];
-color color_list[];
+string save_str[],tbl_atom_str[],str_tbl[],tag[],aux_delimiter,default_data_file,
+ default_temp_file,mpfont,atomfont,tempc,temps,blanks;
+pair save_pair[],msize,mposition,fsize,fmargin,dum,save_mposition;
%-------------------------------------------------------------------------------------------------
fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=0;
sw_abbreviate:=sw_numbering:=sw_output:=0; numbering_start:=1; numbering_end:=4095;
@@ -60,7 +56,6 @@ a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_an
a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`");
a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'");
a_bar:=ASCII("|"); a_plus:=ASCII("+"); a_minus:=ASCII("-");
-cC:="C"; cH:="H"; cO:="O"; cN:="N"; cS:="S"; cF:="F"; cP:="P";
%-------------------------------------------------------------------------------------------------
let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
let ISP=intersectionpoint; def ]]]=] ] ] enddef;
@@ -84,8 +79,6 @@ vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
def printf expr s= write s to file_output enddef;
def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
%=================================================================================================
-prologues:=3;
-warningcheck:=0;
default_data_file:="mcf_data_base.mcf"; default_temp_file:="temp.mcf";
mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont;
%--default ahangle=45---------------------------------------------------------------------
@@ -109,35 +102,25 @@ fi
if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));)
ef bboxmargin=4: sw_output:=Fig+Calc;
ext(defaultfont:=mpfont; defaultscale:=.3;
- label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
-fi
+ label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) fi
%--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------
if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps";
-else: outputtemplate:="%j-%3c."&outputformat;
-fi
+else: outputtemplate:="%j-%3c."&outputformat; fi
%-----------------------------------------------------------------------------------------
if sw_output>=Info:
- message "* jobname="&jobname;
- message "* numbersystem="&numbersystem;
+ message "* jobname="&jobname; message "* numbersystem="&numbersystem;
if (ahlength=1)or(ahlength=2):
- message "* output information file";
- message "* file name="&jobname&"-info.aux";
+ message "* output information file"; message "* file name="&jobname&"-info.aux";
message "* info delimiter="&aux_delimiter;
- ef ahlength=3: message "* output data-base file";
+ ef ahlength=3: message "* output data-base file";
message "* data-base file name="&jobname&"-data.aux";
- ef ahlength=5: message "* output MOL file(V2000)";
- message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
- ef ahlength=6: message "* output MOL file(V3000)";
- message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
- ef ahlength=7: message "* output report file";
- message "* file name="&jobname&"-report.txt";
- fi
+ ef ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
+ ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
+ ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi
message "* outputformat="&outputformat;
if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi
message "* outputtemplate="&outputtemplate;
- message "* atomfont="&atomfont;
- message "* defaultfont="&defaultfont;
-fi
+ message "* atomfont="&atomfont; message "* defaultfont="&defaultfont; fi
clearit;
%--------------------------------------------------------------------------------------------------
?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1;
@@ -149,10 +132,9 @@ offset_wedge:=0.4; thickness_frame:=0.2;
max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5;
%--------------------------------------------------------------------------------------------------
fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
-%==================================================================================================
-bboxmargin:=0; % 2bp => 0
+%=== bboxmargin:=0; % 2bp => 0 ====================================================================
ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5;
-lonepairdiam:=lonepairspace:=circlediam:=circlepen:=0;
+lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0;
%==================================================================================================
parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900)
parts_emi_start:=1900; % 1901 => 2000 for embedded internal parts (max 100)
@@ -160,8 +142,9 @@ parts_usr_start:=2000; % 2001 => 3000 for user parts (max 1000)
parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000)
%--------------------------------------------------------------------------------------------------
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
-def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,
- _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB, _group_si,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,
+def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_chg_len,
+ _get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB,
+ _group_si,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,
_tmp_rot,_fuse,_size_atom,_numeric,_jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,
_len_e,_len_ss,_len_ee,_group_s,_group_e,_rest,_charge,_from,_until,
si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,
@@ -179,52 +162,52 @@ enddef;
%--------------------------------------------------------------------------------------------------
def init_par(text t)=
nA:=nB:=nC:=0;
- for list=t:
- if numeric list: nA:=nA+1; save_num[nA]:=list;
- ef pair list: nB:=nB+1; save_pair[nB]:=list;
- ef string list: nC:=nC+1; save_str[nC]:=list;
- fi
+ for list=t: if numeric list: nA:=nA+1; save_num[nA]:=list;
+ ef pair list: nB:=nB+1; save_pair[nB]:=list;
+ ef string list: nC:=nC+1; save_str[nC]:=list; fi
endfor
enddef;
%--------------------------------------------------------------------------------------------------
def store_par(text t)=
nA:=nB:=nC:=0;
- for list=t:
- if numeric list: nA:=nA+1; if save_num[nA]<>list: save_num[nA]:=list; fi
- ef pair list: nB:=nB+1; if save_pair[nB]<>list: save_pair[nB]:=list; fi
- ef string list: nC:=nC+1; if save_str[nC]<>list: save_str[nC]:=list; fi
- fi
+ for list=t: if numeric list: nA:=nA+1; if save_num[nA]<>list: save_num[nA]:=list; fi
+ ef pair list: nB:=nB+1; if save_pair[nB]<>list: save_pair[nB]:=list; fi
+ ef string list: nC:=nC+1; if save_str[nC]<>list: save_str[nC]:=list; fi fi
endfor
enddef;
%--------------------------------------------------------------------------------------------------
def restore_par(text t)=
nA:=nB:=nC:=0;
- forsuffixes list=t:
- if numeric list: nA:=nA+1; if list<>save_num[nA]: list:=save_num[nA]; fi
- ef pair list: nB:=nB+1; if list<>save_pair[nB]: list:=save_pair[nB]; fi
- ef string list: nC:=nC+1; if list<>save_str[nC]: list:=save_str[nC]; fi
- fi
+ forsuffixes list=t: if numeric list: nA:=nA+1; if list<>save_num[nA]: list:=save_num[nA]; fi
+ ef pair list: nB:=nB+1; if list<>save_pair[nB]: list:=save_pair[nB]; fi
+ ef string list: nC:=nC+1; if list<>save_str[nC]: list:=save_str[nC]; fi fi
endfor
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfigm(text s)=
begingroup
- save ',f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,info_s,bond_cntA,
- warning_cnt,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,hideH, lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,cal_FM,
- cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
- numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],sumA[],
- bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[];
+ save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,info_s,bond_cntA,
+ warning_cnt,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,
+ hideH,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,
+ file_input,file_output,cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,
+ inf_USE,inf_EXA,inf_EXB,inf_MW,mol_pic,sC,sI,sS,sT,sV,color_list,
+ unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a,at_semic;
+ numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],
+ bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[],at_semic[];
pair posA[],posM[][];
- string info_s[],filter_s,cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,
- inf_USE,inf_EXA,inf_EXB,inf_MW;
+ string info_s[],mc[],tag_a[],var_a[],mc,filter_s,file_input,file_output,cal_FM,cal_MW,cal_MI,
+ inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
+ sC,sI,sS,sT,sV;
+ picture mol_pic[];
+ color color_list[];
%------------------------------------------------------------------------------------------------
- def ext=ext_to_fig enddef; def add=add_to_molecule enddef; def '=read_ud enddef;
+ let ext=ext_to_fig; let add=add_to_molecule; def '=read_ud enddef;
%------------------------------------------------------------------------------------------------
inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_Cat:=inf_EXA:=inf_EXB:="-";
mc:=temps:=cal_MW:=cal_MI:=cal_FM:=filter_s:="";
file_input:=default_data_file;
%------------------------------------------------------------------------------------------------
- parts_cnt:=parts_usr_start; parts_int:=parts_int_start;
+ parts_num:=parts_usr_start; parts_int:=parts_int_start;
%------------------------------------------------------------------------------------------------
store_par(parameter_list);
fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0;
@@ -242,9 +225,7 @@ def beginfigm(text s)=
ef sT="t": temps:=sV;
ef sT="v": pickup_data_unit(temps,sV,1);
ef sT="v+": pickup_data_unit(temps,sV,0);
- else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi
- fi
- fi
+ else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi fi fi
endfor
%------------------------------------------------------------------------------------------------
mol_pic[0]:=nullpicture;
@@ -266,8 +247,7 @@ def endfigm=
if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi
endfor
- fig_wd:=nB-nA+2margin_lr; fig_ht:=nD-nC+2margin_tb;
- fsize:=(fig_wd,fig_ht);
+ fig_wd:=nB-nA+2margin_lr; fig_ht:=nD-nC+2margin_tb; fsize:=(fig_wd,fig_ht);
for i=1 upto cntM:
posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC);
posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC);
@@ -305,7 +285,7 @@ def endfigm=
if scan_bit(sw_output,MOL2k): proc_mol_out(1); fi
if scan_bit(sw_output,MOL3k): proc_mol_out(2); fi
%-------------------------------------------------------------------------------------------
- %% message "* parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start);
+ %% message "* parts_num (0)="& decimal(parts_num) &" "& decimal(parts_usr-parts_usr_start);
%% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
%-------------------------------------------------------------------------------------------
fi
@@ -315,10 +295,6 @@ def endfigm=
enddef;
%-------------------------------------------------------------------------------------------------
def pickup_data_unit(expr t,v,f)=
- begingroup
- save unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a,at_semic;
- string tag_a[],var_a[];
- numeric at_semic[];
f_end:=unit_cnt:=semic_cnt:=f_match:=inf_num:=0;
if t="n": var_n:=scantokens(v); fi
forever:
@@ -332,8 +308,7 @@ def pickup_data_unit(expr t,v,f)=
if sS=EOF: f_EOF:=1; fi exitif sS=EOF; exitif subc(1,sS)="+";
if subc(1,sS)<>"%":
fw_n:=scan_char(" ",sS,1,1); mc_row:=mc_row+1; mc_indent[mc_row]:=fw_n-1;
- mc[mc_row]:=substring(fw_n-1,length(sS)) of sS; mc:=mc&mc[mc_row];
- fi
+ mc[mc_row]:=substring(fw_n-1,length(sS)) of sS; mc:=mc&mc[mc_row]; fi
endfor
for i=1 upto inf_num:
if known scantokens("inf_"&tag_a[i]): scantokens("inf_"&tag_a[i]):=var_a[i]; fi
@@ -349,8 +324,7 @@ def pickup_data_unit(expr t,v,f)=
semic_cnt:=split_semic(sS); inf_num:=semic_cnt+1;
for i=1 upto inf_num:
if i<=semic_cnt: sI:=substring(at_semic[i-1],at_semic[i]-1) of sS;
- else: sI:=substring(at_semic[semic_cnt],length(sS)) of sS;
- fi
+ else: sI:=substring(at_semic[semic_cnt],length(sS)) of sS; fi
nA:=scan_char(":",sI,0,1);
tag_a[i]:=substring(0,nA-1) of sI; var_a[i]:=substring(nA,length(sI)) of sI;
if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi
@@ -359,7 +333,6 @@ def pickup_data_unit(expr t,v,f)=
exitif f_end=1;
endfor
if f=1: closefrom file_input; fi
- endgroup;
enddef;
%--------------------------------------------------------------------------------------------------
vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
@@ -368,14 +341,12 @@ vardef scan_char(expr c,s,d,n)=
nN:=0;
if d=0: for i=n upto length(s): if subc(i,s)=c: nN:=i; fi exitif nN>0; endfor
ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
- ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
- fi
- nN
+ ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor fi nN
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-vardef '(text t)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(t); parts_cnt enddef;
-vardef read_id(text t)=read_mcf(incr parts_cnt)(|,#rate_cr,t,##,(_com,_rest)); parts_cnt enddef;
-vardef read_ud(text t)=read_mcf(incr parts_cnt)(dum,dum,|,t,(_com,_rest)); parts_cnt enddef;
+vardef '(text t)= parts_num:=parts_num+1; read_mcf(parts_num)(t); parts_num enddef;
+vardef read_id(text t)=read_mcf(incr parts_num)(|,#rate_cr,t,##,(_com,_rest)); parts_num enddef;
+vardef read_ud(text t)=read_mcf(incr parts_num)(dum,dum,|,t,(_com,_rest)); parts_num enddef;
vardef abs_adress primary n = if n LT 0:: (n+360)-4095 else:: n-4095 fi enddef;
primarydef a from_until b = (_from,a),(_until,b) enddef;
tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
@@ -384,15 +355,14 @@ tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef;
tertiarydef a op_til b = if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
tertiarydef a op_lt b = if known b:: (_tmp_env,b),a else:: _nop,a fi enddef;
tertiarydef a op_bq b = if known b:: (_tmp_len,b),a else:: _nop,a fi enddef;
-def rot_angle primary n = (_rot_ang,n) enddef;
-def cyc_atom primary n = (_cyc,n) enddef;
+def rot_angle primary n = (_rot_ang,n) enddef; def cyc_atom primary n = (_cyc,n) enddef;
def jump_atom_abs primary a =
if numeric a:: (_jp_atom,$a) ef pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi
enddef;
def jump_atom primary a =
if numeric a:: (_jp_atom,a) ef pair a:: <$0,angle(a)~0`length(a),<$0 fi
enddef;
-def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
+def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef;
def group_dm secondary n = if known n:: (_group_dm,n) else:: _nop fi enddef;
def group_wf secondary n = if known n:: (_group_wf,n) else:: _nop fi enddef;
@@ -407,39 +377,34 @@ def read_mcf(expr n)(text t)=
save nCP;
if unknown inside_MC::
save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,inside_MC;
- pair |,||,##;
- | :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e);
- _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
- let = ==op_equ; let : == op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq;
- def { == read_number( enddef; let } == );
- def @$ == jump_atom_abs enddef; def ' == read_id enddef;
- def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef;
- def # == chg_length enddef; def $ == abs_adress enddef; def &$ == &.$ enddef;
- def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef;
- def /* == group_zf enddef; def */* == group_wv enddef; def ** == group_nb enddef;
+ | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=Me;
+ \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
+ let = ==op_equ; let : ==op_col; let ^==op_hat; let ~==op_til; let > ==op_lt; let `==op_bq;
+ def $==abs_adress enddef; def &$==&.$ enddef; def '==read_id enddef;
+ def {==read_number( enddef;
+ let }==); let @$==jump_atom_abs; let < ==rot_angle; let @==jump_atom; let &==cyc_atom;
+ let #==chg_length; let /==group_si; let //==group_dm; let */==group_wf; let /*==group_zf;
+ let */*==group_wv; let **==group_nb;
inside_MC:=1;
fi
%----------------------------------------------------------------------------------------------
nCP:=0;
for list==t::
if known list::
- if pair list:: nCP:=nCP+1; comD[n][nCP]:=xpart(list); parD[n][nCP]:=ypart(list);
+ if pair list:: nCP:=nCP+1; parts_com[n][nCP]:=xpart(list); parts_par[n][nCP]:=ypart(list);
ef numeric list::
if list==_nop:: message "unknown command in "AND decimal(n);
ef list>=parts_emb_start::
- for i==1 upto cntD[list]::
- nCP:=nCP+1; comD[n][nCP]:=comD[list][i]; parD[n][nCP]:=parD[list][i];
+ for i==1 upto parts_cnt[list]::
+ nCP:=nCP+1;
+ parts_com[n][nCP]:=parts_com[list][i]; parts_par[n][nCP]:=parts_par[list][i];
endfor
- else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list;
+ else:: nCP:=nCP+1; parts_com[n][nCP]:=_mk_bond; parts_par[n][nCP]:=list; fi
fi
- ef string list::
- str_cnt:=str_cnt+1; strD[str_cnt]:=list;
- nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
- fi
else:: message "unknown command in "AND decimal(n);
fi
endfor
- cntD[n]:=nCP;
+ parts_cnt[n]:=nCP;
endgroup
enddef;
%-------------------------------------------------------------------------------------------------
@@ -451,21 +416,22 @@ vardef read_number(text t)=
if known list::
if numeric list::
if list==_nop:: message "unknown command in "AND decimal(parts_int);
- else:: nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=list;
+ else:: nA:=nA+1; parts_com[parts_int][nA]:=_numeric; parts_par[parts_int][nA]:=list;
fi
ef pair list::
if xpart(list)==_from:: nB:=ypart(list);
ef xpart(list)==_until:: nC:=ypart(list);
for i==nB upto nC::
- nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=i;
+ nA:=nA+1; parts_com[parts_int][nA]:=_numeric; parts_par[parts_int][nA]:=i;
endfor
- else:: nA:=nA+1; comD[parts_int][nA]:=xpart(list); parD[parts_int][nA]:=ypart(list);
+ else:: nA:=nA+1;
+ parts_com[parts_int][nA]:=xpart(list); parts_par[parts_int][nA]:=ypart(list);
fi
fi
else:: message "unknown command in "AND decimal(parts_int);
fi
endfor
- cntD[parts_int]:=nA; parts_int
+ parts_cnt[parts_int]:=nA; parts_int
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
@@ -498,54 +464,54 @@ vardef change_bond(expr a,b) =
if numeric b::
if (b>=si)and(b<=bd_)::
if a>=parts_int_start::
- for i==1 upto cntD[a]::
- if comD[a][i]==_numeric::
- if frac parD[a][i]==0:: com_par(_set_adr,parD[a][i]) com_par(_set_line,b)
- ef b==dl:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,dr)
- ef b==dr:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,dl)
- else:: com_par(_set_adr,floor parD[a][i]) com_par(_set_line,b)
- fi
- fi
+ for i==1 upto parts_cnt[a]::
+ if parts_com[a][i]==_numeric::
+ if frac parts_par[a][i]==0:: com_par(_set_adr,parts_par[a][i]) com_par(_set_line,b)
+ ef b==dl:: com_par(_set_adr,floor parts_par[a][i]) com_par(_set_line,dr)
+ ef b==dr:: com_par(_set_adr,floor parts_par[a][i]) com_par(_set_line,dl)
+ else:: com_par(_set_adr,floor parts_par[a][i]) com_par(_set_line,b) fi fi
endfor
else:: com_par(_set_adr,a) com_par(_set_line,b)
fi
elseif (b>=?3)and(b<=?8[15])::
if numeric a::
if a>=parts_int_start::
- for i==1 upto cntD[a]::
- if comD[a][i]==_numeric::
- if b==Ph1:: fuse_ring(parD[a][i],6)
+ for i==1 upto parts_cnt[a]::
+ if parts_com[a][i]==_numeric::
+ if b==Ph1:: fuse_ring(parts_par[a][i],6)
CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
- ef b==Ph2:: fuse_ring(parD[a][i],6)
+ ef b==Ph2:: fuse_ring(parts_par[a][i],6)
CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
CP(_set_adr,-5) CP(_set_line,dl)
ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11)
ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11)
ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11)
ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11)
- else:: fuse_ring(parD[a][i],b-?3+3)
- fi
+ else:: fuse_ring(parts_par[a][i],b-?3+3) fi
else::
if b==?6::
- if (frac comD[a][i]==0)and(frac parD[a][i]==0)::
- fuse_ring_bonds((comD[a][i],parD[a][i]),6,4)
- ef frac comD[a][i]==0:: fuse_ring_bonds((comD[a][i],floor parD[a][i]),6,3)
- ef frac parD[a][i]==0:: fuse_ring_bonds((floor comD[a][i],parD[a][i]),6,3)
- else:: fuse_ring_bonds((floor comD[a][i],floor parD[a][i]),6,2)
- fi
+ if (frac parts_com[a][i]==0)and(frac parts_par[a][i]==0)::
+ fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
+ ef frac parts_com[a][i]==0::
+ fuse_ring_bonds((parts_com[a][i],floor parts_par[a][i]),6,3)
+ ef frac parts_par[a][i]==0::
+ fuse_ring_bonds((floor parts_com[a][i],parts_par[a][i]),6,3)
+ else:: fuse_ring_bonds((floor parts_com[a][i],floor parts_par[a][i]),6,2) fi
ef b==?5::
- if (frac comD[a][i]==0)and(frac parD[a][i]==0)::
- fuse_ring_bonds((comD[a][i],parD[a][i]),5,3)
- ef frac comD[a][i]==0:: fuse_ring_bonds((comD[a][i],floor parD[a][i]),5,2)
- ef frac parD[a][i]==0:: fuse_ring_bonds((floor comD[a][i],floor parD[a][i]),5,2)
+ if (frac parts_com[a][i]==0)and(frac parts_par[a][i]==0)::
+ fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),5,3)
+ ef frac parts_com[a][i]==0::
+ fuse_ring_bonds((parts_com[a][i],floor parts_par[a][i]),5,2)
+ ef frac parts_par[a][i]==0::
+ fuse_ring_bonds((floor parts_com[a][i],floor parts_par[a][i]),5,2)
fi
- ef b==?4:: fuse_ring_bonds((comD[a][i],parD[a][i]),4,2)
- ef b==?6[3]:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,3)
- ef b==?6[2]:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,2)
- ef b==?5[2]:: fuse_ring_bonds((comD[a][i],parD[a][i]),5,2)
- ef b==Ph1:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,4)
+ ef b==?4:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),4,2)
+ ef b==?6[3]:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,3)
+ ef b==?6[2]:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,2)
+ ef b==?5[2]:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),5,2)
+ ef b==Ph1:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
- ef b==Ph2:: fuse_ring_bonds((comD[a][i],parD[a][i]),6,4)
+ ef b==Ph2:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
fi
fi
@@ -559,9 +525,7 @@ vardef change_bond(expr a,b) =
ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11)
ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11)
ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11)
- else:: fuse_ring(a,b-?3+3)
- fi
- fi
+ else:: fuse_ring(a,b-?3+3) fi fi
ef pair a::
if b==?6:: fuse_ring_bonds(a,6,4)
ef b==?5:: fuse_ring_bonds(a,5,3)
@@ -572,13 +536,11 @@ vardef change_bond(expr a,b) =
ef b==Ph1:: fuse_ring_bonds(a,6,4)
CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
ef b==Ph2:: fuse_ring_bonds(a,6,4)
- CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
- fi
+ CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl) fi
fi
fi
- elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
- fi
- cntD[parts_int]:=nC; parts_int
+ elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC) fi
+ parts_cnt[parts_int]:=nC; parts_int
fi
enddef;
%-------------------------------------------------------------------------------------------------
@@ -601,33 +563,33 @@ vardef change_atom(expr a,b)=
ef pair b::
CP(_com,_group_s)
if a>=parts_emb_start::
- for i==1 upto cntD[a]::
- if comD[a][i]==_numeric::
+ for i==1 upto parts_cnt[a]::
+ if parts_com[a][i]==_numeric::
if xpart(b)==_group_wf::
- if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_wf,ypart(b))
- else:: CP(_set_adr,floor parD[a][i]) CP(_group_zf,ypart(b)) fi
+ if frac parts_par[a][i]==0:: CP(_set_adr,parts_par[a][i]) CP(_group_wf,ypart(b))
+ else:: CP(_set_adr,floor parts_par[a][i]) CP(_group_zf,ypart(b)) fi
ef xpart(b)==_group_zf::
- if frac parD[a][i]==0:: CP(_set_adr,parD[a][i]) CP(_group_zf,ypart(b))
- else:: CP(_set_adr,floor parD[a][i]) CP(_group_wf,ypart(b)) fi
- else:: CP(_set_adr,parD[a][i]) CP(xpart(b),ypart(b)) fi
- else:: CP(comD[a][i],parD[a][i]) fi
+ if frac parts_par[a][i]==0:: CP(_set_adr,parts_par[a][i]) CP(_group_zf,ypart(b))
+ else:: CP(_set_adr,floor parts_par[a][i]) CP(_group_wf,ypart(b)) fi
+ else:: CP(_set_adr,parts_par[a][i]) CP(xpart(b),ypart(b)) fi
+ else:: CP(parts_com[a][i],parts_par[a][i]) fi
endfor
else:: CP(_set_adr,a) CP(xpart(b),ypart(b))
fi
CP(_com,_group_e)
ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
fi
- cntD[parts_int]:=nC; parts_int
+ parts_cnt[parts_int]:=nC; parts_int
fi
enddef;
%-------------------------------------------------------------------------------------------------
-def com_par(expr a,b)= nC:=nC+1; comD[parts_int][nC]:=a; parD[parts_int][nC]:=b; enddef;
+def com_par(expr a,b)= nC:=nC+1; parts_com[parts_int][nC]:=a; parts_par[parts_int][nC]:=b; enddef;
%-------------------------------------------------------------------------------------------------
def com_par_ex(expr f)(expr c)(expr a,b)=
if c>=parts_emb_start::
- for i==1 upto cntD[c]::
- if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
- ef f==1:: com_par(comD[c][i],parD[c][i]) fi
+ for i==1 upto parts_cnt[c]::
+ if parts_com[c][i]==_numeric:: com_par(_set_adr,parts_par[c][i]) com_par(a,b)
+ ef f==1:: com_par(parts_com[c][i],parts_par[c][i]) fi
endfor
else:: com_par(_set_adr,c) com_par(a,b)
fi
@@ -691,22 +653,27 @@ vardef lone_pair_add expr n=
image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;)
enddef;
%=================================================================================================
-def MCat(expr w,h)(text t)= mpos:=mposition; mposition:=(w,h); MC(t) mposition:=mpos; enddef;
+def MCat(expr w,h)(text t)=
+ save_mposition:=mposition; mposition:=(w,h); MC(t) mposition:=save_mposition;
+enddef;
%-------------------------------------------------------------------------------------------------
def MC(text t)=
begingroup
- save f_bra,strAT,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,tpos,
- f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA,
+ save f_bra,temp_strA,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,
+ tpos,f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA,
markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe,
- f_char,group_par,group_cnt,group_com,colorA,colorB;
- numeric f_char[],group_com[][],group_par[][],group_cnt[],colorA[],colorB[];
- pair cpos,tpos,raise_pos,posBs,posBe;
- path frameA[];
+ group_par,group_cnt,group_com,colorA,colorB,aW,aH,fW,fH,hW,hW,hH,qH,fP,hP,
+ ww,aw,ap,am,Ls,Le,pA,zA,zL,cC,cH,cO,cN,cS,cF,cP;
+ numeric group_com[][],group_par[][],group_cnt[],colorA[],colorB[];
+ string cC,cH,cO,cN,cS,cF,cP;
+ pair cpos,tpos,raise_pos,posBs,posBe,pA,Ls,Le;
+ path frameA[],zA,zL;
%-----------------------------------------------------------------------------------------------
if (sw_expand=1)or(scan_bit(sw_output,MOL2k))or(scan_bit(sw_output,MOL3k)):
expand_set; rate_cr:=1; else: rate_cr:=-ratio_chain_ring;
fi
- cntA:=cntB:=cntC:=group_num:=0; strD[0]:=cC; str_cnt:=2000;
+ cC:="C"; cH:="H"; cO:="O"; cN:="N"; cS:="S"; cF:="F"; cP:="P";
+ cntA:=cntB:=cntC:=group_num:=0; str_tbl[0]:=cC; str_cnt:=2000;
%-----------------------------------------------------------------------------------------------
fig_wd:=xpart(fsize); fig_ht:=ypart(fsize);
margin_lr:=xpart(fmargin); margin_tb:=ypart(fmargin);
@@ -714,7 +681,6 @@ def MC(text t)=
read_mcf(0)(t,(_com,_term));
proc_bond_atom(0)(1);
if (group_num>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi
- char_use_check;
%-scaling---------------------------------------------------------------------------------------
if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling;
elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling;
@@ -749,13 +715,13 @@ def MC(text t)=
%===============================================================================================
if scan_bit(sw_output,Fig):
%-draw atom-----------------------------------------------------------------------------------
- if sw_numbering=0: for i=1 upto cntA: if numS[i]<>0: draw_atom(i); fi endfor fi
+ if sw_numbering=0: for i=1 upto cntA: if strA[i]<>0: draw_atom(i); fi endfor fi
%-draw add to atom----------------------------------------------------------------------------
if (not scan_bit(sw_numbering,Atom))and(not scan_bit(sw_numbering,Bond)):
for i=1 upto cntA:
if addA[i]<>0:
- nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
- if numS[i]=0: nB:=.5atom_wd; else: nB:=atom_wd; fi
+ nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
+ if strA[i]=0: nB:=.5atom_wd; else: nB:=atom_wd; fi
draw_char(char(addA[i]),sfrt(posA[i],nB,nA));
fi
endfor
@@ -816,7 +782,7 @@ def add_group=
if envT<>hz: store_group(_chg_env,envT) fi
if lineT=nl: store_group(_chg_len,_size_atom) store_group(_adj_ang,0) fi
if lineT<>nb: store_group(_mk_bond,0) fi
- for i=1 upto cntD[nP]: store_group(comD[nP][i],parD[nP][i]) endfor
+ for i=1 upto parts_cnt[nP]: store_group(parts_com[nP][i],parts_par[nP][i]) endfor
store_group(_com,_len_e) store_group(_chg_env,hz) store_group(_com,_term)
if f_lineT=0: lineT:=si; fi
if f_lenT=0: lenT:=rate_cr; fi
@@ -830,10 +796,11 @@ def store_group(expr a,b)=
enddef;
%=================================================================================================
def read_group(expr a)(expr n)=
- save_group_cnt:=group_num; save_cntD:=cntD[a];
+ save_group_cnt:=group_num; save_cntD:=parts_cnt[a];
for i=n upto group_num:
for j=1 upto group_cnt[i]:
- cntD[a]:=cntD[a]+1; comD[a][cntD[a]]:=group_com[i][j]; parD[a][cntD[a]]:=group_par[i][j];
+ parts_cnt[a]:=parts_cnt[a]+1;
+ parts_com[a][parts_cnt[a]]:=group_com[i][j]; parts_par[a][parts_cnt[a]]:=group_par[i][j];
endfor
endfor
proc_bond_atom(a)(save_cntD+1);
@@ -861,10 +828,10 @@ def proc_scaling=
minX:=minY:=4095; maxX:=maxY:=-4095;
for i=1 upto cntA:
nX:=xpart(posA[i]); nY:=ypart(posA[i]);
- if numS[i]<>0:
+ if strA[i]<>0:
nU:=nD:=nP:=nL:=nR:=0;
- for j=1 upto length(strD[numS[i]]):
- tempc:=subc(j,strD[numS[i]]);
+ for j=1 upto length(str_tbl[strA[i]]):
+ tempc:=subc(j,str_tbl[strA[i]]);
if tempc="^": nU:=.5atom_wd;
ef tempc="_": nD:=.5atom_wd;
ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)];
@@ -881,25 +848,13 @@ def proc_scaling=
endfor
mol_wd:=maxX-minX; mol_ht:=maxY-minY;
enddef;
-%-------------------------------------------------------------------------------------------------
-def char_use_check=
- for i=1 upto 128: f_char[i]:=0; endfor
- if sw_numbering>=1: for j=a_zero upto a_nine: f_char[j]:=1; endfor
- else:
- for i=1 upto cntA:
- if numS[i]<>0:
- for j=1 upto length(strD[numS[i]]): f_char[ASCII(subc(j,strD[numS[i]]))]:=1; endfor
- fi
- endfor
- fi
-enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr a)(expr n)=
- f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
+ f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=temp_strA:=f_at:=0;
bondL:=rate_cr; lenT:=rate_cr; sB[0]:=0; eB[0]:=1; lineT:=si;
addAT:=markA:=markB:=saveA:=saveB:=0;
%-----------------------------------------------------------------------------------------------
- for i=n upto cntD[a]: nC:=comD[a][i]; nP:=parD[a][i];
+ for i=n upto parts_cnt[a]: nC:=parts_com[a][i]; nP:=parts_par[a][i];
if nC=_mk_bond: if (nP=0)and(rotT<>0): rotT:=0; fi add_atom(0);
ef nC=_set_adr: adrT:=nP;
ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
@@ -911,9 +866,8 @@ def proc_bond_atom(expr a)(expr n)=
ef nP=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
if lenT<>rate_cr: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
ef nP=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0;
- lineT:=si; lenT:=rate_cr;
- fi
- ef nC=_set_atom: strAT:=nP;
+ lineT:=si; lenT:=rate_cr; fi
+ ef nC=_set_atom: temp_strA:=nP;
ef nC=_group_si: add_group;
ef nC=_group_dm: lineT:=dm; add_group;
ef nC=_group_wf: lineT:=wf; add_group;
@@ -921,7 +875,7 @@ def proc_bond_atom(expr a)(expr n)=
ef nC=_jp_bond: termA; nA:=getB(nP); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
ef nC=_jp_atom: termA; nA:=getA(nP); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
ef nC=_jp_absA: sB[cntB+1]:=nP; f_bra:=1; temp_cntB:=cntB;
- ef nC=_chg_atom: numS[getA(adrT)]:=parD[nP][1];
+ ef nC=_chg_atom: strA[getA(adrT)]:=parts_par[nP][1];
ef nC=_chg_len: if nP=_ring_len: bondL:=ringL; else: bondL:=nP; fi
ef nC=_get_len: if nP=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi
ef nP=_ring_len:
@@ -948,8 +902,8 @@ enddef;
def add_atom(expr n)=
cntB:=cntB+1; lineB[cntB]:=lineT; lineT:=si;
if lenT=rate_cr: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=rate_cr; fi
- if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT;
- addA[cntA]:=addAT; addAT:=strAT:=add_rot[cntA]:=0;
+ if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; strA[cntA]:=temp_strA;
+ addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0;
if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
else: f_bra:=0; fi
if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
@@ -965,13 +919,12 @@ def proc_skeleton(expr n)=
envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
%-----------------------------------------------------------------------------------------------
- for i=1 upto cntD[n]: nC:=comD[n][i]; nP:=parD[n][i];
+ for i=1 upto parts_cnt[n]: nC:=parts_com[n][i]; nP:=parts_par[n][i];
if nC=_mk_bond: if (nP=0)and(rotT<>0):nP:=rotT; rotT:=0; fi add_bond(nP,1);
ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
ef nP=_rest: markA:=saveA; markB:=saveB;
ef nP=_moff: markA:=markB:=0; ef nP=_term: termB;
- ef nP=_group_e: lineT:=si; lenT:=rate_cr; rotT:=envT:=0;
- fi
+ ef nP=_group_e: lineT:=si; lenT:=rate_cr; rotT:=envT:=0; fi
ef nC=_jp_bond: termB; nA:=getB(nP); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
ef nC=_jp_atom: termB; adrT:=getA(nP); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
ef nC=_jp_absA: adrT:=nP; posBs:=posA[adrT]; angT:=angX[adrT];
@@ -996,31 +949,25 @@ def add_bond(expr n,f)=
if f_bra=0:
adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
- else: f_bra:=0;
- fi
+ else: f_bra:=0; fi
cntB:=cntB+1;
if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi
if f=1:
if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
else:
nA:=lenB[cntB]; if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
- posBe:=sfrt(posBs,nA*blen+nB,angT);
- fi
+ posBe:=sfrt(posBs,nA*blen+nB,angT); fi
posA[cntA+1]:=posBe; f_term:=0;
- else: f_term:=1;
- fi
+ else: f_term:=1; fi
posBs:=posBe;
enddef;
%-------------------------------------------------------------------------------------------------
vardef arrange_ang(expr n)=
if cntB=0: angT:=(angT-180) mod 360; 180
- else:
- if envB>=parts_emb_start: parD[envB][cntB-temp_cntB+3]
- else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
- ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
- ef abs(envB)<=180: envB fi
- fi
- fi
+ else: if envB>=parts_emb_start: parts_par[envB][cntB-temp_cntB+3]
+ else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
+ ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
+ ef abs(envB)<=180: envB fi fi fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef;
@@ -1031,12 +978,10 @@ vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi endde
def termA=
if f_term=0:
if f_bra=0:
- cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
- addAT:=strAT:=rotT:=0;
- else: f_bra:=0;
- fi
- f_term:=1;
- fi
+ cntA:=cntA+1; strA[cntA]:=temp_strA; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
+ addAT:=temp_strA:=rotT:=0;
+ else: f_bra:=0; fi
+ f_term:=1; fi
enddef;
%-------------------------------------------------------------------------------------------------
def termB=
@@ -1044,58 +989,46 @@ def termB=
enddef;
%-------------------------------------------------------------------------------------------------
vardef glu_atom(expr n)=
- if numS[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)++nF else: 0 fi
+ if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)++nF else: 0 fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_atom(expr n)=
if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi
- temps:=strD[numS[n]]; slen:=length(temps); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
+ temps:=str_tbl[strA[n]]; slen:=length(temps); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi
for i=1 upto slen:
if nC=0:
tempc:=subc(i,temps);
if (sdir=-1)and(tempc="{"):
- nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,temps)="}"; endfor
- fi
- else: nC:=nC-1; tempc:=subc(nD+nC,temps);
- fi
+ nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,temps)="}"; endfor fi
+ else: nC:=nC-1; tempc:=subc(nD+nC,temps); fi
if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0));
ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0));
ef (tempc<>"{")and(tempc<>"}"):
- nS:=nS+1;
- char_wd:=atom_wd*tbl_char_wd[ASCII(tempc)]; char_ht:=atom_wd;
+ nS:=nS+1; char_wd:=atom_wd*tbl_char_wd[ASCII(tempc)]; char_ht:=atom_wd;
if nS=1: if (sdir=-1)and(char_wd<atom_wd): tpos:=tpos+((atom_wd-char_wd)/2,0); fi
- else: tpos:=tpos+(.5char_wd*sdir,0);
- fi
+ else: tpos:=tpos+(.5char_wd*sdir,0); fi
tcol:=colorA[n]; f_col:=0;
if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1; fi fi
if atomfont="draw": draw_char(tempc,tpos+raise_pos); else: label(tempc,tpos+raise_pos); fi
if f_col=1: drawoptions(); fi
- tpos:=tpos+(.5char_wd*sdir,0);
- fi
+ tpos:=tpos+(.5char_wd*sdir,0); fi
endfor
nA:=0.56atom_wd; nB:=0.06atom_wd;
if sdir=1: frameA[n]:=posA[n]-(nA,nA)--tpos+(nB,-nA)--tpos+(nB,nA)--posA[n]+(-nA,nA)--cycle;
- else: frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle;
- fi
+ else: frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle; fi
if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_bond(expr n)=
- begingroup
- save ww,aw,ap,am,Ls,Le,pA,zA,zL;
- pair pA,Ls,Le;
- path zA,zL;
- %-----------------------------------------------------------------------------------------------
nL:=lineB[n]; angL:=angB[n]; nS:=sB[n]; nE:=eB[n]; f_col:=0;
tcol:=colorB[n]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=angL+90; am:=angL-90; aw:=atom_wd;
%-----------------------------------------------------------------------------------------------
- if (numS[nS]=0)and(numS[nE]=0)or(sw_numbering>=1):
+ if (strA[nS]=0)and(strA[nE]=0)or(sw_numbering>=1):
Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
- ef numS[nS]=0: Ls:=posA[nS]; Le:=zL ISP frameA[nE]; pA:=(.15,1);
- ef numS[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE]; pA:=(0,.85);
- else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1);
- fi
+ ef strA[nS]=0: Ls:=posA[nS]; Le:=zL ISP frameA[nE]; pA:=(.15,1);
+ ef strA[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE]; pA:=(0,.85);
+ else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1); fi
zA:=Ls--Le; lenL:=length(Le-Ls);
%-----------------------------------------------------------------------------------------------
if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1;fi fi
@@ -1150,16 +1083,15 @@ def draw_bond(expr n)=
%-- bond type for glycan ----------------------------------------------------------------------
ef nL=arc_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0);
ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le;
- ef nL=arc_lbr: draw posA[nS]+(0,iif(numS[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw)
+ ef nL=arc_lbr: draw posA[nS]+(0,iif(strA[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw)
..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw)
- --posA[nE]+(0,iif(numS[nE]=0,0,-.6aw));
- ef nL=arc_ltr: draw posA[nS]+(0,iif(numS[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
+ --posA[nE]+(0,iif(strA[nE]=0,0,-.6aw));
+ ef nL=arc_ltr: draw posA[nS]+(0,iif(strA[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw)
- --posA[nE]+(0,iif(numS[nE]=0,0,.6aw));
+ --posA[nE]+(0,iif(strA[nE]=0,0,.6aw));
%----------------------------------------------------------------------------------------------
fi
if f_col=1: drawoptions(); fi
- endgroup
enddef;
%------------------------------------------------------------------------------------------------
def wz_put(expr a,b,c)=
@@ -1214,9 +1146,6 @@ def circ_Oh = (hP,qH)..Z_x..(fW,qH)..Z_y..cycle enddef;
def circ_Oa = (hP,0.35aH)..Z_x..(fW,0.35aH)..(hW,.7aH)..cycle enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_char(expr s,p)=
-begingroup
-save aW,aH,fW,fH,hW,hW,hH,qH,fP,hP;
-%-------------------------------------------------------------------------------------------------
aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom);
aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom);
cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom));
@@ -1294,13 +1223,11 @@ ef s="-": dwh Z_m--Z_o;
ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o;
else:
fi
-endgroup
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def warning_bond(expr a)=
if addA[a]=0:
- warning("A"&decimal(a)&" ( "&fsl(8)(strD[numS[a]])&") has"&fdr(2)(bond_cntA)&" bonds");
- fi
+ warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef erase_brace(expr s)=
@@ -1309,10 +1236,8 @@ vardef erase_brace(expr s)=
for i=1 upto length(s):
sC:=subc(i,s);
if (sC<>"{")and(sC<>"}")and(sC<>"_")and(sC<>"^")and(sC<>"+")and(sC<>"-"): sS:=sS&sC; fi
- endfor
- sS
- else: s
- fi
+ endfor sS
+ else: s fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef erase_space(expr t)=
@@ -1325,7 +1250,7 @@ def proc_calc(expr n)=
for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
for i=1 upto cntA:
knownA:=bond_cntA:=0;
- nS:=numS[i];
+ nS:=strA[i];
for j=1 upto cntB:
bond_num[j]:=bond_type(lineB[j]);
if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi
@@ -1350,19 +1275,17 @@ def proc_calc(expr n)=
ef nS=(Br-nE): if bond_cntA<>1: warning_bond(i) fi
fi
for j=1 upto tbl_group_end:
- if strD[nS]=tbl_atom_str[j]:
+ if str_tbl[nS]=tbl_atom_str[j]:
if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
else:
for k=1 upto tbl_atom[j]:
sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
- endfor
- fi
- knownA:=1;
- fi
+ endfor fi
+ knownA:=1; fi
exitif knownA=1;
endfor
- if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
+ if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi
endfor
%-------------------------------------------------------------------------------------
sumA[2]:=sumA[2]+hideH_cnt;
@@ -1370,8 +1293,7 @@ def proc_calc(expr n)=
for i=1 upto tbl_atom_max:
if sumA[i]>=1:
num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
- cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
- fi
+ cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi
endfor
cal_MW:=substring(0,8) of decimal(num_MW); cal_MI:=substring(0,10) of decimal(num_MI);
enddef;
@@ -1380,8 +1302,7 @@ def proc_info_out(expr f)=
message "["&decimal(fig_num)&"]:"&inf_EN;
if (f=1)or(f=2): file_output:=jobname&"-info.aux"; ef f=3: file_output:=jobname&"-data.aux"; fi
if (fig_num=1)and(f=2):
- printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ;
- fi
+ printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; fi
%--------------------------------------------------------------------------------------
for i=1 upto aux_max: exitif tag[i]="";
if i=1: printf "" else: &aux_delimiter fi
@@ -1398,8 +1319,7 @@ def proc_info_out(expr f)=
ef tag[i]="JN": & inf_JN ef tag[i]="MW": & inf_MW
ef tag[i]="MI": & inf_MI ef tag[i]="FM": & inf_FM
ef tag[i]="CAS": & inf_CAS ef tag[i]="USE": & inf_USE
- ef tag[i]="EXA": & inf_EXA ef tag[i]="EXB": & inf_EXB
- fi
+ ef tag[i]="EXA": & inf_EXA ef tag[i]="EXB": & inf_EXB fi
endfor ;
if f=3: printf "+";
for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
@@ -1419,10 +1339,9 @@ def proc_report_out(expr f)=
printf " row="&fdr(3)(mc_row)&" / length="&fdr(4)(length(mc))&" / commands="&fdr(3)(cnt_cmm);
printf " {}=X ="&fdr(3)(cnt_chgB)&" / {}:X ="&fdr(3)(cnt_chgA)&
" / '() ="&fdr(3)(cnt_inline_def)&" / @ ="&fdr(3)(cnt_at)&
- " / & ="&fdr(3)(cnt_and)&" / < ="&fdr(3)(cnt_gtn);
- fi
+ " / & ="&fdr(3)(cnt_and)&" / < ="&fdr(3)(cnt_gtn); fi
printf "---------------------------------------------------------------------------";
- printf " Warnings = "&fdr(3)(warning_cnt)&" / Code= "&decimal(cntD[0]);
+ printf " Warnings = "&fdr(3)(warning_cnt)&" / Code= "&decimal(parts_cnt[0]);
printf " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
printf " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
printf " Bond length = "&fdr(3)(blen)&" Atom size = "&fdr(3)(atom_wd);
@@ -1431,7 +1350,7 @@ def proc_report_out(expr f)=
printf "---------------------------------------------------------------------------";
printf "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>";
for i=1 upto cntA:
- printf " A"&fdl(6)(i)&fsl(8)(erase_brace(strD[numS[i]]))&
+ printf " A"&fdl(6)(i)&fsl(8)(erase_brace(str_tbl[strA[i]]))&
" ("&fdr(10)(round(xpart(posA[i])/blen))&" , "&
fdr(10)(round(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])&
iif(hideH[i]>0,fdr(6)(hideH[i])," ")
@@ -1441,23 +1360,19 @@ def proc_report_out(expr f)=
printf "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>";
for i=1 upto cntB:
nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
- nB:=angB[i]; if nB>180: nB:=nB-360; fi
- printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
- " ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))&
- " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")";
+ nB:=angB[i]; if nB>180: nB:=nB-360; fi
+ printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+ " ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))&
+ " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")";
endfor
printf "---------------------------------------------------------------------------";
printf "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
for i=1 upto tbl_atom_max:
if sumA[i]>=1:
- nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i];
- printf " "&
- fsl(5)(erase_brace(tbl_atom_str[i]))&
- "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i])
- if nA<40: &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
- else: &fdr(11)(nA)&"*100"&"["&fdr(9)(nB)&"*100"&"]";
- fi
- fi
+ printf " "&fsl(5)(erase_brace(tbl_atom_str[i]))&
+ "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i])
+ &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
+ fi
endfor
printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(cal_MW)&"["&fsr(12)(cal_MI)&"]";
printf "---------------------------------------------------------------------------";
@@ -1478,12 +1393,11 @@ def proc_mol_out(expr n)=
printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
for i=1 upto cntA:
printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
- fsl(2)(erase_brace(strD[numS[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0";
+ fsl(2)(erase_brace(str_tbl[strA[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0";
endfor
for i=1 upto cntB:
if lineB[i]<>0: printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
- fdr(3)(bond_stereo(lineB[i]))&" 0 0";
- fi
+ fdr(3)(bond_stereo(lineB[i]))&" 0 0"; fi
endfor
printf "M END";
%-V3000---------------------------------------------------------------------------------------
@@ -1494,7 +1408,7 @@ def proc_mol_out(expr n)=
printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
printf "M V30 BEGIN ATOM";
for i=1 upto cntA:
- printf "M V30 "&decimal(i)&" "&erase_brace(strD[numS[i]])&" "&
+ printf "M V30 "&decimal(i)&" "&erase_brace(str_tbl[strA[i]])&" "&
decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
endfor
@@ -1503,8 +1417,7 @@ def proc_mol_out(expr n)=
if lineB[i]<>0:
printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
" "&decimal(sB[i])&" "&decimal(eB[i])
- if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
- fi
+ if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi; fi
endfor
printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END";
fi
@@ -1526,25 +1439,25 @@ vardef bond_config(expr n)=
if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef STa(expr s,WT,MI)=
- str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
- comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
- strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=s;
+ str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1;
+ parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1;
+ str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s;
tbl_atom[tbl_cnt]:=0; tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI;
- parts_cnt
+ parts_num
enddef;
%-------------------------------------------------------------------------------------------------
vardef STb(expr s)(text t)=
- str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
- comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
- strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
+ str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1;
+ parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1;
+ str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
for list=t:
tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start;
endfor
- parts_cnt
+ parts_num
enddef;
%=================================================================================================
-parts_int:=parts_emi_start; parts_cnt:=parts_emb_start;
+parts_int:=parts_emi_start; parts_num:=parts_emb_start;
%-------------------------------------------------------------------------------------------------
C:= STa("C" ,12.0107, 12.0000000); H:= STa("H" , 1.00794, 1.00782503223);
D:= STa("D" ,2.012, 2.01410177812); Ag:=STa("{Ag}",107.868, 106.905095);
@@ -1575,7 +1488,7 @@ NO:=STb("NO")(N,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H);
SO2H:=STb("S{O_2_}H")(S,O,O,H); SO3H:=STb("S{O_3_}H")(S,O,O,O,H);
ONa:=STb("O{Na}")(O,Na); SO3Na:=STb("S{O_3_}{Na}")(S,O,O,O,Na);
%-------------------------------------------------------------------------------------------------
-tbl_group_end:=tbl_cnt; parts_atom_end:=parts_cnt;
+tbl_group_end:=tbl_cnt; parts_atom_end:=parts_num;
%=================================================================================================
for i=3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90)
for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor
@@ -1590,6 +1503,7 @@ endfor
Me:='(); Et:='(!); iPr:=?!:='(/_,!); ?!2:='(/_,!2); tBu:=??!:='(/_,/_^60,60);
!?:='(!,/_); !?!:='(!,/_,!); n_:='((_set_add,a_minus)); p_:='((_set_add,a_plus));
zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv);
+mark_adress:='((_com,_mark)); reset_adress:='((_com,_moff)); reset_length:='((_com,_len_e));
%-------------------------------------------------------------------------------------------------
NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!); OPh:='(O,!,Ph);
@@ -1627,7 +1541,7 @@ xCHO:='(//O^-60,/H^60); xCOOH:='(//O^-60,/xOH^60); xCN:='(/N~tm); xSH:='(S,/H);
%=================================================================================================
init_par(parameter_list);
%-------------------------------------------------------------------------------------------------
-%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
+%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_num);
%%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
%-------------------------------------------------------------------------------------------------
def expand_set=
@@ -1680,10 +1594,8 @@ vardef check(expr s)=
ef nC=a_hat: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ^ x
ef nC=a_bqt: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ` x
ef nC=a_bar: if nD= a_bar: if mc_char[nA+2]=a_bar: nA:=nA+1; % ||
- ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) % | a
- fi
- if nB<>a_cmm: proc_err(8,nA) fi % a |
- fi
+ ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) fi % | a
+ if nB<>a_cmm: proc_err(8,nA) fi fi % a |
ef nC=a_prn_s: if nD= a_cmm: proc_err(7,nA) fi % ( x
cnt_prn_s:=cnt_prn_s+1; f_depth:=1;
if nB=a_qut: cnt_inline_def:=cnt_inline_def+1; fi
@@ -1716,8 +1628,9 @@ enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def query(text s)=
begingroup
- save f_mcf,f_line,unit_row,unit_cnt,line_s,row_cnt,semic_cnt,info_cnt,order,min_n,key_cnt,info_s, sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,at_semic,
- at_colon,at_equal,at_less,at_greater,at_n,sort_all,key_s,sort_s;
+ save f_mcf,f_line,unit_row,unit_cnt,line_s,row_cnt,semic_cnt,info_cnt,order,min_n,key_cnt,
+ info_s,sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,
+ at_semic,at_colon,at_equal,at_less,at_greater,at_n,sort_all,key_s,sort_s;
string line_s[][],sort_s[],sort_all[],key_s[],filter_tag[],filter_var[],info_s[];
numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[],at_semic[];
unit_row:=f_mcf:=mc_row:=info_cnt:=key_cnt:=filter_cnt:=0; unit_cnt:=1;
@@ -1733,20 +1646,17 @@ def query(text s)=
else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi
ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi
- ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1;
- fi
+ ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi
sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list;
%---------------------------------------------------------------------------------------------
if sign_n=0:
if sT="f": if scan_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
ef sT="o": if scan_char(".",sV,0,1)=0: file_output:=sV&".aux"; else: file_output:=sV; fi
- ef sT="s": key_cnt:=key_cnt+1; key_s[key_cnt]:=sV;
- fi
+ ef sT="s": key_cnt:=key_cnt+1; key_s[key_cnt]:=sV; fi
else:
filter_cnt:=filter_cnt+1; filter_tag[filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n;
if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV);
- else: filter_var[filter_cnt]:=sV;
- fi
+ else: filter_var[filter_cnt]:=sV; fi
fi
endfor
%-----------------------------------------------------------------------------------------------
@@ -1773,8 +1683,7 @@ def query(text s)=
ef filter_sign[j]=3: if not(temps< filter_var[j]): filter_n:=0; fi
ef filter_sign[j]=4: if not(temps> filter_var[j]): filter_n:=0; fi
ef filter_sign[j]=5: if not(temps<=filter_var[j]): filter_n:=0; fi
- ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi
- fi
+ ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi fi
fi
endfor
endfor
@@ -1782,8 +1691,7 @@ def query(text s)=
sort_all[unit_cnt]:="";
for j=1 upto key_cnt:
if j=key_cnt: sort_all[unit_cnt]:=sort_all[unit_cnt]&sort_s[j];
- else: sort_all[unit_cnt]:=fix_str(15,sort_s[1]);
- fi
+ else: sort_all[unit_cnt]:=fix_str(15,sort_s[1]); fi
endfor
info_cnt:=0; if filter_n=1: unit_cnt:=unit_cnt+1; fi
ef subc(1,temps)="+": f_mcf:=1; mc_row:=1;
@@ -1794,8 +1702,7 @@ def query(text s)=
for i=1 upto semic_cnt+1:
info_cnt:=info_cnt+1;
if i<=semic_cnt: info_s[info_cnt]:=substring(at_semic[i-1],at_semic[i]-1) of temps;
- else: info_s[info_cnt]:=substring(at_semic[semic_cnt],length(temps)) of temps;
- fi
+ else: info_s[info_cnt]:=substring(at_semic[semic_cnt],length(temps)) of temps; fi
endfor
fi
fi
@@ -1814,8 +1721,7 @@ def query(text s)=
for i=1 upto unit_cnt:
for j=1 upto row_cnt[order_tbl[i]]: printf line_s[order_tbl[i]][j]; endfor
endfor
- else:
- for i=1 upto unit_cnt: for j=1 upto row_cnt[i]: printf line_s[i][j]; endfor endfor
+ else: for i=1 upto unit_cnt: for j=1 upto row_cnt[i]: printf line_s[i][j]; endfor endfor
fi
closefrom file_input; closefrom file_output;
endgroup;
@@ -1825,13 +1731,13 @@ vardef fix_str(expr n,s)=
if length(s)<n: sS:=s&substring(0,n-length(s)) of blanks;
ef length(s)>n: sS:=substring(0,n) of s; fi sS
enddef;
-%---------------------------------------------------------------------------------------------
+%-------------------------------------------------------------------------------------------------
vardef fix_num(expr s)=
sS:=s; nN:=scan_char(".",sS,0,1);
if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:=" 0"&sS;
ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS; fi sS
enddef;
-%---------------------------------------------------------------------------------------------
+%-------------------------------------------------------------------------------------------------
vardef is_num(expr s)=
for i=1 upto length(s):
if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi endfor nN
diff --git a/graphics/mcf2graph/mcf_data_base.mcf b/graphics/mcf2graph/mcf_data_base.mcf
index 5f94cc711c..6635993fc1 100644
--- a/graphics/mcf2graph/mcf_data_base.mcf
+++ b/graphics/mcf2graph/mcf_data_base.mcf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.02.20
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.02.27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
diff --git a/graphics/mcf2graph/mcf_exa_soc.mp b/graphics/mcf2graph/mcf_exa_soc.mp
index 1e8edddf01..65f884e412 100644
--- a/graphics/mcf2graph/mcf_exa_soc.mp
+++ b/graphics/mcf2graph/mcf_exa_soc.mp
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format by Akira Yamaji 2022.02.20
+% Molecular Coding Format by Akira Yamaji 2022.02.27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %%% it must be version 4.80
-message "* mcf_exa_soc 2022.02.20";
+input mcf2graph; %%% it must be version 4.81
+message "* mcf_exa_soc 2022.02.27";
message "";
%------------------------------------------------------------------------------
%%%%sw_frame:=Outside;
@@ -29,7 +29,7 @@ max_blength:=4mm;
%%%% beginfigm("t:EN","v:Caffeine") % select EN=Caffeine
forever:
%%%% beginfigm("f:mcf_data_base","v+:*") % 'mcf_data_base.mcf'(default)
-%%%%beginfigm("f:temp","v+:*") % use query output 'temp.mcf'
+%%%% beginfigm("f:temp","v+:*") % use query output 'temp.mcf'
%%%% beginfigm("v+:*") % select all
beginfigm("t:EXA","v+:1") % 'v+:1': select EXA=1
if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi
diff --git a/graphics/mcf2graph/mcf_example.pdf b/graphics/mcf2graph/mcf_example.pdf
index 0996b2358a..f322a774e4 100644
--- a/graphics/mcf2graph/mcf_example.pdf
+++ b/graphics/mcf2graph/mcf_example.pdf
Binary files differ
diff --git a/graphics/mcf2graph/mcf_example.tex b/graphics/mcf2graph/mcf_example.tex
index de26f8df1d..b4239bfccd 100644
--- a/graphics/mcf2graph/mcf_example.tex
+++ b/graphics/mcf2graph/mcf_example.tex
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.02.20
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.02.27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.80
+% ** mcf2graph.mf must be version 4.81
% ** use mcf_data_base.mcf
% ** typeset by LuaLaTeX(luamplib)
\documentclass{article}
diff --git a/graphics/mcf2graph/mcf_man_soc.mp b/graphics/mcf2graph/mcf_man_soc.mp
index 219f78c5a9..f77f6bf94c 100644
--- a/graphics/mcf2graph/mcf_man_soc.mp
+++ b/graphics/mcf2graph/mcf_man_soc.mp
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.02.20
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.02.27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %% it must be version 4.80
+input mcf2graph; %% it must be version 4.81
% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2022.02.20"; message "";
+message "mcf_man_soc 2022.02.27"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -533,9 +533,16 @@ beginfigm("EN:chain strech direction mode 1")
fsize:=(50mm,25mm);
sw_trimming:=1;
ratio_chain_ring:=1;
- MC(
- ?4,{3^-90,3^-30,3^90}:/'(!3,"{hz}")>hz,
- {1^-60,1,1^60}:/'(!3,"{vt}")>vt
+ MC(?4,{3^-90,3^-30,3^90}:/!3>hz,
+ {1^-60,1,1^60}:/!3>vt
+ )
+ add(defaultscale:=0.5; labeloffset:=2bp;
+ label.rt(">hz",A8);
+ label.top(">hz",A12);
+ label.top(">hz",A16);
+ label.rt(">vt",A20);
+ label.top(">vt",A24);
+ label.rt(">vt",A28);
)
endfigm
%***********************************************************************
@@ -543,9 +550,16 @@ beginfigm("EN:chain strech direction mode 2")
fsize:=(60mm,20mm);
sw_trimming:=1;
ratio_chain_ring:=1;
- MC(
- <-30,!6,{3^-30,3,3^30}:/'(!,!,!,"{lr}")>lr,
- {5^-30,5,5^30}:/'(!,!,!,"{rl}")>rl
+ MC(<-30,!6,{3^-30,3,3^30}:/!3>lr,
+ {5^-30,5,5^30}:/!3>rl
+ )
+ add(defaultscale:=0.6; labeloffset:=2bp;
+ label.lft(">lr",A11);
+ label.lft(">lr",A15);
+ label.top(">lr",A19);
+ label.top(">rl",A23);
+ label.rt(">rl",A27);
+ label.rt(">rl",A31);
)
endfigm
%***********************************************************************
diff --git a/graphics/mcf2graph/mcf_manual.pdf b/graphics/mcf2graph/mcf_manual.pdf
index 021454e35d..1b00d2848b 100644
--- a/graphics/mcf2graph/mcf_manual.pdf
+++ b/graphics/mcf2graph/mcf_manual.pdf
Binary files differ
diff --git a/graphics/mcf2graph/mcf_manual.tex b/graphics/mcf2graph/mcf_manual.tex
index 123b478879..0dd00f333a 100644
--- a/graphics/mcf2graph/mcf_manual.tex
+++ b/graphics/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2022.02.13
+% Molecular Coding Format manual by Akira Yamaji 2022.02.27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -566,8 +566,8 @@ attached bond length
>vt : vertical environment
?4,
-{3^-90,3^-30,3^90}:/'(!3,"{hz}")>hz,
-{1^-60,1,1^60}:/'(!3,"{vt}")>vt
+{3^-90,3^-30,3^90}:/!3>hz,
+{1^-60,1,1^60}:/!3>vt
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -579,8 +579,8 @@ attached bond length
>rl : right-left environment
<-30,!6,
-{3^-30,3,3^30}:/'(!3,"{lr}")>lr,
-{5^-30,5,5^30}:/'(!3,"{rl}")>rl
+{3^-30,3,3^30}:/!3>lr,
+{5^-30,5,5^30}:/!3>rl
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
diff --git a/graphics/mcf2graph/mcf_mplib_exa.pdf b/graphics/mcf2graph/mcf_mplib_exa.pdf
index e72c689015..a4e6396a01 100644
--- a/graphics/mcf2graph/mcf_mplib_exa.pdf
+++ b/graphics/mcf2graph/mcf_mplib_exa.pdf
Binary files differ
diff --git a/graphics/mcf2graph/mcf_mplib_exa.tex b/graphics/mcf2graph/mcf_mplib_exa.tex
index 998d7378b4..be3e077f28 100644
--- a/graphics/mcf2graph/mcf_mplib_exa.tex
+++ b/graphics/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.02.20
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.02.27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mp must be version 4.80
+% ** mcf2graph.mp must be version 4.81
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------