texlive[63258] Master/texmf-dist/doc/metapost/mcf2graph: mcf2graph
commits+karl at tug.org
commits+karl at tug.org
Sun May 8 22:19:47 CEST 2022
Revision: 63258
http://tug.org/svn/texlive?view=revision&revision=63258
Author: karl
Date: 2022-05-08 22:19:47 +0200 (Sun, 08 May 2022)
Log Message:
-----------
mcf2graph (8may22)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,6 +1,11 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2022-03-27
+ Changelog of mcf2graph software package by Akira Yamaji 2022-05-08
*******************************************************************************
+[ver. 4.84 / 2022-05-08]
+ -fix bug in atom drawing
+ -improve report output
+ -update mcf_library.mcf
+
[ver. 4.83 / 2022-03-27]
-fix bug in bond check
-change fuction name
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 4.83 2022-03-27
+ version : 4.84 2022-05-08
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -34,21 +34,21 @@
3. How to use mcf2graph with MetaPost
Minimum requirement to use mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp
- ( 1) >mpost FILENAME => output eps(.mps) file
- ( 2) >mpost -s ahangle=1 FILENAME => output png file (600dpi)
- ( 3) >mpost -s ahangle=11 FILENAME => output png file (1200dpi)
- ( 4) >mpost -s ahangle=2 FILENAME => output svg file
- ( 5) >mpost -s ahangle=3 FILENAME => output eps(.eps) file
- ( 6) >mpost -s ahlength=1 FILENAME => output information-aux file(for tex)
- ( 7) >mpost -s ahlength=2 FILENAME => output information-aux file
+ ( 1) >mpost filename => output eps(.mps) file
+ ( 2) >mpost -s ahangle=1 filename => output png file (600dpi)
+ ( 3) >mpost -s ahangle=11 filename => output png file (1200dpi)
+ ( 4) >mpost -s ahangle=2 filename => output svg file
+ ( 5) >mpost -s ahangle=3 filename => output eps(.eps) file
+ ( 6) >mpost -s ahlength=1 filename => output information-aux file(for tex)
+ ( 7) >mpost -s ahlength=2 filename => output information-aux file
(for spread sheet)
- ( 8) >mpost -s ahlength=3 FILENAME => output library-aux file
- ( 9) >mpost -s ahlength=5 FILENAME => output mol file(V2000)
- (10) >mpost -s ahlength=6 FILENAME => output mol file(V3000)
- (11) >mpost -s ahlength=7 FILENAME => output report file
+ ( 8) >mpost -s ahlength=3 filename => output library-aux file
+ ( 9) >mpost -s ahlength=5 filename => output mol file(V2000)
+ (10) >mpost -s ahlength=6 filename => output mol file(V3000)
+ (11) >mpost -s ahlength=7 filename => output report file
4. License
- mcf2graph ver 4.83 Copyright (c) 2013-2022 Akira Yamaji
+ mcf2graph ver 4.84 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
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.83 Copyright (c) 2013-2022 Akira Yamaji
+% mcf2graph ver 4.84 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,
@@ -33,7 +33,7 @@
% Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME
% Set output report : mpost -s ahlength=7 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-message "* This is mcf2graph ver 4.83 2022.03.27";
+message "* This is mcf2graph ver 4.84 2022.05.08";
tracingstats:=1; prologues:=3; warningcheck:=0;
%-------------------------------------------------------------------------------------------------
numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[],
@@ -157,23 +157,19 @@
lonepairspace,offset_atom,offset_wedge,max_blength,offset_hash_gap,offset_bond_gap,
thickness_frame,offset_thickness,numbering_start,numbering_end,defaultsize,defaultscale,
labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap,
- Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH
-enddef;
+ Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH enddef;
%--------------------------------------------------------------------------------------------------
def init_par(text t)=
nA:=nB:=nC:=0;
for list=t: if numeric list: save_num[incr nA]:=list;
ef pair list: save_pair[incr nB]:=list;
- ef string list: save_str[incr nC]:=list; fi
- endfor
-enddef;
+ ef string list: save_str[incr nC]:=list; fi endfor enddef;
%--------------------------------------------------------------------------------------------------
def store_par(text t)=
nA:=nB:=nC:=0;
for list=t: if numeric list: if save_num[incr nA]<>list: save_num[nA]:=list; fi
ef pair list: if save_pair[incr nB]<>list: save_pair[nB]:=list; fi
- ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi fi
- endfor
+ ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi fi endfor
enddef;
%--------------------------------------------------------------------------------------------------
def restore_par(text t)=
@@ -191,12 +187,12 @@
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,at_comma;
+ f_match,var_n,tag_a,var_a,at_char,arg_s;
numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],
- bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[],at_semic[],at_comma[];
+ bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[],at_char[];
pair posA[],posM[][];
- 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,
+ string info_s[],mc[],tag_a[],var_a[],arg_s[],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[];
@@ -209,7 +205,7 @@
mc:=temps:=cal_MW:=cal_MI:=cal_FM:=filter_s:=""; file_input:=default_library;
%------------------------------------------------------------------------------------------------
parts_num:=parts_usr_start; parts_int:=parts_int_start;
- fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0;
+ fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=at_char[0]:=0;
%------------------------------------------------------------------------------------------------
for list=s:
at_colon:=scan_char(":",list,0,1);
@@ -254,7 +250,7 @@
fi
%----------------------------------------------------------------------------------------
if scan_bit(sw_frame,Outside): draw_frame((0,0),fig_wd,fig_ht,thickness_frame);
- else: draw_corner((0,0),fig_wd,fig_ht,0.05);
+ else: draw_corner((0,0),fig_wd,fig_ht,0.01);
fi
if scan_bit(sw_frame,Inside):
draw_frame((margin_lr,margin_tb),fig_wd-2margin_lr,fig_ht-2margin_tb,thickness_frame);
@@ -320,11 +316,9 @@
endfor
fi
else:
- semic_cnt:=split_semic(sS); inf_num:=semic_cnt+1;
+ inf_num:=split_char(sS,";")+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
- nA:=scan_char(":",sI,0,1);
+ sI:=arg_s[i]; 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
endfor
@@ -333,14 +327,6 @@
endfor
if f=1: closefrom file_input; fi
enddef;
-%--------------------------------------------------------------------------------------------------
-vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
-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
-enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef '(text t)= parts_num:=parts_num+1; read_mcf(parts_num)(t); parts_num enddef;
vardef read_id(text t)= parts_num:=parts_num+1;
@@ -357,11 +343,9 @@
tertiarydef a op_bqu 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 jump_atom_abs primary a =
- if numeric a:: (_jp_atom,$a) ef pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi
-enddef;
+ if numeric a:: (_jp_atom,$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;
+ 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 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;
@@ -433,8 +417,7 @@
def fuse_ring(expr a,b) =
CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,_len_s) CP(_chg_len,_ring_len)
for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor
- CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
-enddef;
+ CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef;
%-------------------------------------------------------------------------------------------------
def fuse_ring_bonds(expr a,b,c) =
CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,_len_s)
@@ -452,8 +435,7 @@
ef b==7:: CP(_mk_bond,360 DIV 7-(c-8))
for i==1 upto 4:: CP(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor
ef b==8:: CP(_mk_bond,45-(c-8)) for i==1 upto 5:: CP(_mk_bond,45+((c-8) DIV 3)) endfor fi
- CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
-enddef;
+ CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef;
%=================================================================================================
vardef change_bond(expr a,b) =
if known b:: parts_int:=parts_int+1; nC:=0;
@@ -465,12 +447,9 @@
if frac parts_par[a][i]==0:: CA(_set_line,b,parts_par[a][i])
ef b==dl:: CA(_set_line,dr,floor parts_par[a][i])
ef b==dr:: CA(_set_line,dl,floor parts_par[a][i])
- else:: CA(_set_line,b,floor parts_par[a][i])
- fi
- fi
+ else:: CA(_set_line,b,floor parts_par[a][i]) fi fi
endfor
- else:: CP(_set_adr,a) CP(_set_line,b)
- fi
+ else:: CP(_set_adr,a) CP(_set_line,b) fi
elseif (b>=?3)and(b<=?8[15])::
if numeric a::
if a>=parts_int_start::
@@ -507,10 +486,7 @@
ef b==Ph1:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
CA(_set_line,dl,-1) CA(_set_line,dl,-3)
ef b==Ph2:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
- CA(_set_line,dl,-2) CA(_set_line,dl,-4)
- fi
- fi
- endfor
+ CA(_set_line,dl,-2) CA(_set_line,dl,-4) fi fi endfor
else::
if b==Ph1:: fuse_ring(a,6) CA(_set_line,dl,-2) CA(_set_line,dl,-4)
ef b==Ph2:: fuse_ring(a,6) CA(_set_line,dl,-1) CA(_set_line,dl,-3) CA(_set_line,dl,-5)
@@ -527,13 +503,9 @@
ef b==?6[2]:: fuse_ring_bonds(a,6,2)
ef b==?5[2]:: fuse_ring_bonds(a,5,2)
ef b==Ph1:: fuse_ring_bonds(a,6,4) CA(_set_line,dl,-1) CA(_set_line,dl,-3)
- ef b==Ph2:: fuse_ring_bonds(a,6,4) CA(_set_line,dl,-2) CA(_set_line,dl,-4)
- fi
- fi
- fi
+ ef b==Ph2:: fuse_ring_bonds(a,6,4) CA(_set_line,dl,-2) CA(_set_line,dl,-4) fi fi fi
elseif color b:: color_list[incr cntC]:=b; CA(_set_colorB,cntC,a) fi
- parts_cnt[parts_int]:=nC; parts_int
- fi
+ parts_cnt[parts_int]:=nC; parts_int fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef change_atom(expr a,b)=
@@ -550,8 +522,7 @@
CP(_tmp_rot,-35) CA(_group_dm,O,a) CP(_com,_group_e)
ef b==SO:: CA(_chg_atom,S,a) CP(_com,_group_s) CA(_group_dm,O,a) CP(_com,_group_e)
ef b==n_:: CP(_com,_group_s) CP(_set_add,a_minus) CP(_chg_add,a) CP(_com,_group_e)
- ef b==p_:: CP(_com,_group_s) CP(_set_add,a_plus) CP(_chg_add,a) CP(_com,_group_e)
- fi
+ ef b==p_:: CP(_com,_group_s) CP(_set_add,a_plus) CP(_chg_add,a) CP(_com,_group_e) fi
ef pair b::
CP(_com,_group_s)
if a>=parts_emb_start::
@@ -566,8 +537,7 @@
else:: CA(xpart(b),ypart(b),a) fi
CP(_com,_group_e)
ef color b:: color_list[incr cntC]:=b; CA(_set_colorA,cntC,a) fi
- parts_cnt[parts_int]:=nC; parts_int
- fi
+ parts_cnt[parts_int]:=nC; parts_int fi
enddef;
%-------------------------------------------------------------------------------------------------
def com_par(expr c,p)= parts_com[parts_int][incr nC]:=c; parts_par[parts_int][nC]:=p; enddef;
@@ -574,12 +544,9 @@
def com_par_adr(expr c,p,a)=
if a>=parts_emb_start::
for i==1 upto parts_cnt[a]::
- if parts_com[a][i]==_numeric:: com_par(_set_adr,parts_par[a][i]) com_par(c,p)
- else:: com_par(parts_com[a][i],parts_par[a][i]) fi
- endfor
- else:: com_par(_set_adr,a) com_par(c,p)
- fi
-enddef;
+ if parts_com[a][i]==_numeric:: com_par(_set_adr,parts_par[a][i]) com_par(c,p)
+ else:: com_par(parts_com[a][i],parts_par[a][i]) fi endfor
+ else:: com_par(_set_adr,a) com_par(c,p) fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def ext_setup=
pickup pencircle scaled ext_defaultline;
@@ -601,13 +568,11 @@
lonepairdiam:=0.3aw; lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2;
for i=1 upto cntA:
A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]);
- A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180);
- endfor
+ A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180); endfor
for i=1 upto cntB:
B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]m:=0.5[B[i]s,B[i]e]; B[i]:=B[i]s--B[i]e;
B[i]ang:=angB[i]; B[i]up:=dir(angB[i]);
- B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90);
- endfor
+ B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90); endfor
t addto mol_pic[cntM] also currentpicture; clearit;
endgroup;
enddef;
@@ -624,16 +589,12 @@
endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
-vardef circled_plus_add=
- nA:=circlediam; nB:=circlepen;
+vardef circled_plus_add= nA:=circlediam; nB:=circlepen;
image(draw fullcircle scaled nA wpcs nB;
- draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;)
-enddef;
+ draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;) enddef;
%-------------------------------------------------------------------------------------------------
-vardef circled_minus_add=
- nA:=circlediam; nB:=circlepen;
- image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;)
-enddef;
+vardef circled_minus_add= nA:=circlediam; nB:=circlepen;
+ image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;) enddef;
%-------------------------------------------------------------------------------------------------
vardef lone_pair_add expr n=
image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;)
@@ -640,8 +601,7 @@
enddef;
%=================================================================================================
def MCat(expr w,h)(text t)=
- save_mposition:=mposition; mposition:=(w,h); MC(t) mposition:=save_mposition;
-enddef;
+ save_mposition:=mposition; mposition:=(w,h); MC(t) mposition:=save_mposition; enddef;
%-------------------------------------------------------------------------------------------------
def MC(text t)=
begingroup
@@ -681,8 +641,7 @@
else: factor:=((fig_ht-2margin_tb)*ypart(msize))/mol_ht; fi
else:
if xpart(msize)>1: factor:=xpart(msize)/mol_wd;
- else: factor:=((fig_wd-2margin_lr)*xpart(msize))/mol_wd; fi
- fi
+ else: factor:=((fig_wd-2margin_lr)*xpart(msize))/mol_wd; fi fi
exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
endfor
if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi
@@ -692,9 +651,7 @@
if addA[i]<>0:
tempc:=char(addA[i]);
if tempc="+": chargeA[i]:=1; ef tempc="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
- else: chargeA[i]:=0;
- fi
- endfor
+ else: chargeA[i]:=0; fi endfor
%===============================================================================================
if scan_bit(sw_output,Fig):
%-draw atom-----------------------------------------------------------------------------------
@@ -702,10 +659,7 @@
%-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 strA[i]=0: nB:=.5atom_wd; else: nB:=atom_wd; fi
- draw_char(char(addA[i]),sfrt(posA[i],nB,nA)); fi
+ if addA[i]<>0: draw_char(char(addA[i]),sfrt(posA[i],atom_wd,angX[i]+add_rot[i])); fi
endfor
fi
%-draw bond-----------------------------------------------------------------------------------
@@ -772,9 +726,8 @@
enddef;
%-------------------------------------------------------------------------------------------------
def store_group(expr a,b)=
- group_com[group_num][incr group_cnt[group_num]]:=a;
- group_par[group_num][group_cnt[group_num]]:=b;
-enddef;
+ group_com[group_num][incr group_cnt[group_num]]:=a;
+ group_par[group_num][group_cnt[group_num]]:=b; enddef;
%=================================================================================================
def read_group(expr a)(expr n)=
save_group_cnt:=group_num; save_cntD:=parts_cnt[a];
@@ -785,17 +738,14 @@
endfor
endfor
proc_bond_atom(a)(save_cntD+1);
- if group_num>save_group_cnt: read_group(a)(save_group_cnt+1); fi
-enddef;
+ if group_num>save_group_cnt: read_group(a)(save_group_cnt+1); fi enddef;
%=================================================================================================
def draw_frame(expr p,x,y,n)=
- draw ((0,0)--(x,0)--(x,y)--(0,y)--cycle) shifted p withpen pensquare scaled n;
-enddef;
+ draw ((0,0)--(x,0)--(x,y)--(0,y)--cycle) shifted p withpen pensquare scaled n; enddef;
%-------------------------------------------------------------------------------------------------
def draw_corner(expr p,x,y,n)=
draw(0,0) shifted p wpcs n; draw(x,0) shifted p wpcs n;
- draw(x,y) shifted p wpcs n; draw(0,y) shifted p wpcs n;
-enddef;
+ draw(x,y) shifted p wpcs n; draw(0,y) shifted p wpcs n; enddef;
%-------------------------------------------------------------------------------------------------
def proc_size_setup=
atom_wd:= blen*ratio_atom_bond+offset_atom;
@@ -802,8 +752,7 @@
wedge_wd:= blen*ratio_wedge_bond+offset_wedge;
hash_gap:= blen*ratio_hashgap_bond+offset_hash_gap;
bondgap:= blen*ratio_bondgap_bond+offset_bond_gap;
- bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness;
-enddef;
+ bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness; enddef;
%-------------------------------------------------------------------------------------------------
def proc_scaling=
minX:=minY:=4095; maxX:=maxY:=-4095;
@@ -858,7 +807,7 @@
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:
+ ef nP=_ring_len:
if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
else: ringL:=lenB[getB(nP)]; fi
ef nC=_tmp_len: lenT:=nP;
@@ -886,12 +835,10 @@
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
-enddef;
+ if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
def check_adrA(expr n)=
- if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi
-enddef;
+ if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi enddef;
def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton(expr n)=
@@ -927,7 +874,7 @@
def add_bond(expr n,f)=
if n=_arrange_ang: nA:=arrange_ang(angT mod 360); else: nA:=n; fi
if f_bra=0:
- adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
+ adrT:=incr cntA; posA[cntA]:=posBs; angA[cntA]:=angT;
angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
else: f_bra:=0; fi
cntB:=cntB+1;
@@ -957,16 +904,13 @@
%-------------------------------------------------------------------------------------------------
def termA=
if f_term=0:
- if f_bra=0:
- strA[incr cntA]:=temp_strA; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
- addAT:=temp_strA:=rotT:=0;
+ if f_bra=0: strA[incr 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=
- if f_term=0: if f_bra=0: angX[incr cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi
-enddef;
+def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
vardef glu_atom(expr n)=
if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)++nF else: 0 fi
@@ -977,17 +921,16 @@
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 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+1,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;
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
@@ -1078,16 +1021,12 @@
for i=0 upto lenL/hash_gap:
nA:=hash_gap*i/lenL; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/lenL;
if nD>((lenL-hash_gap)/lenL): nD:=1; fi
- fill nA[b,a]--nA[c,a]--nD[c,a]--nD[b,a]--cycle;
- endfor
-enddef;
+ fill nA[b,a]--nA[c,a]--nD[c,a]--nD[b,a]--cycle; endfor enddef;
%------------------------------------------------------------------------------------------------
def bz_put(expr a,b,c,d)=
- for i=0 upto lenL/hash_gap:
+ for i=0 upto lenL/hash_gap:
nA:=hash_gap*i/lenL; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/lenL;
- fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle;
- endfor
-enddef;
+ fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle; endfor enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr w,h)(expr s)=
for j=1 upto length(s): nN:=ASCII(subc(j,s)); tbl_char_wd[nN]:=w; tbl_char_ht[nN]:=h; endfor
@@ -1148,9 +1087,8 @@
ef s="-": dwh Z_m--Z_o;
ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o;
ef s="A": dwvs(1.14)Z_b--Z_f--Z_e; dw .33[Z_b,Z_f]--.33[Z_e,Z_f];
- ef s="B": dw Z_r--Z_s{right}..(.9fH,.75aH)..{left}Z_y--Z_m--Z_y{right}..
- (.9fH,qH)..{left}Z_x--Z_c;
- dwv Z_b--Z_w;
+ ef s="B": dw Z_r--Z_s{right}..(.9fH,.75aH)..{left}Z_y--Z_m--Z_y{right}..(.9fH,qH)..
+ {left}Z_x--Z_c; dwv Z_b--Z_w;
ef s="D": dw Z_r--Z_s..Z_o..Z_x--Z_c; dwv Z_b--Z_w;
ef s="E": pickup pensquare scaled fP; dw Z_z--Z_c--Z_r--Z_n; dw Z_m--Z_o;
ef s="G": cdw sbp(.06,.97)circ_O; dwh bot Z_y-- bot Z_v;
@@ -1211,8 +1149,7 @@
warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); fi
enddef;
%-------------------------------------------------------------------------------------------------
-vardef erase_brace(expr s)=
- sS:="";
+vardef erase_brace(expr s)= sS:="";
if (length(s)>=4)and(s<>"COOH"):
for i=1 upto length(s):
sC:=subc(i,s);
@@ -1221,9 +1158,8 @@
else: s fi
enddef;
%-------------------------------------------------------------------------------------------------
-vardef erase_space(expr t)=
- sS:=""; for i=1 upto length(t): sC:=subc(i,t); if sC=" ": sS:=sS&"_"; else: sS:=sS&sC; fi endfor
- sS
+vardef erase_space(expr t)= sS:="";
+ for i=1 upto length(t): sC:=subc(i,t); if sC=" ": sS:=sS&"_"; else: sS:=sS&sC; fi endfor sS
enddef;
%=================================================================================================
def proc_calc(expr n)=
@@ -1230,8 +1166,7 @@
num_MW:=num_MI:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=parts_emb_start;
for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
for i=1 upto cntA:
- knownA:=bond_cntA:=0;
- nS:=strA[i];
+ knownA:=bond_cntA:=0; 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
@@ -1266,8 +1201,7 @@
knownA:=1; fi
exitif knownA=1;
endfor
- if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi
- endfor
+ if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi endfor
%-------------------------------------------------------------------------------------
sumA[2]:=sumA[2]+hideH_cnt;
if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
@@ -1312,27 +1246,28 @@
message "["&decimal(fig_num)&"]:"&inf_EN;
if f=1: file_output:="temp-report.aux"; else: file_output:=jobname&"-report.txt"; fi
printf "===========================================================================";
- printf " No."&fdr(4)(fig_num)&" / Name = "& inf_EN&" / file = "& file_input;
+ printf " No["&decimal(fig_num)&"],Name<"& inf_EN&">,Category<"&inf_Cat&">,File<"&file_input&">";
if mc_row>=1:
printf "---------------------------------------------------------------------------";
for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
printf "---------------------------------------------------------------------------";
- printf " row="&fdr(3)(mc_row)&" , length="&fdr(4)(length(mc))&
- " , commands="&fdr(3)(cnt_cmm);
- printf " {}=X["&decimal(cnt_chgB)&"],{}:X["&decimal(cnt_chgA)&
- "],'()["&decimal(cnt_inline_def)&"],@["&decimal(cnt_at)&
- "],&["&decimal(cnt_and)&"],<["&decimal(cnt_gtn)&"],=["&decimal(cnt_equ)&
+ printf " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Commands["&decimal(cnt_cmm)&
+ "],&Code["&decimal(parts_cnt[0])&"],Warning["&decimal(warning_cnt)&"]";
+ printf "---------------------------------------------------------------------------";
+ printf " =["&decimal(cnt_equ)&"]({}=["&decimal(cnt_chgB)&"]), :["&decimal(cnt_cln)&
+ "]({}:["&decimal(cnt_chgA)&"]), '()["&decimal(cnt_inline_def)&"]";
+ printf " @["&decimal(cnt_at)&"],&["&decimal(cnt_and)&"],<["&decimal(cnt_gtn)&
+ "],~["&decimal(cnt_tld)&"],^["&decimal(cnt_hat)&"],`["&decimal(cnt_bqt)&
+ "],>["&decimal(cnt_ltn)&
"],|["&decimal(cnt_bar-cnt_bars)&"],||["&decimal(cnt_bars)&
- "],#["&decimal(cnt_hsh-cnt_hshs)&"],##["&decimal(cnt_hshs)&"]";
- fi
+ "],#["&decimal(cnt_hsh-cnt_hshs)&"],##["&decimal(cnt_hshs)&"]"; fi
printf "---------------------------------------------------------------------------";
- 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);
- printf " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
- " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(hideH_cnt);
+ printf " Width["&decimal(mol_wd)&"],Height["&decimal(mol_ht)&"],"&
+ " Shift x["& decimal(minX)&"],Shift y["&decimal(minY)&"]";
+ printf " Bond length["&decimal(blen)&"],Atom size["&decimal(atom_wd)&"]";
printf "---------------------------------------------------------------------------";
+ printf " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)&
+ "],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]";
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(str_tbl[strA[i]]))&
@@ -1339,8 +1274,7 @@
" ("&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])," ")
- if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi;
- endfor
+ if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi; endfor
printf "---------------------------------------------------------------------------";
printf "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>";
for i=1 upto cntB:
@@ -1348,8 +1282,7 @@
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
+ " ("&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:
@@ -1403,8 +1336,7 @@
" "&decimal(sB[i])&" "&decimal(eB[i])
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
+ printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi
enddef;
%=================================================================================================
def proc_mc_out(expr f)=
@@ -1411,24 +1343,22 @@
message "["&decimal(fig_num)&"]:"&inf_EN;
file_output:="temp-mc.aux";
if mc_length<100:
- nN:=split_comma(mc); nL:=length(mc); nA:=0;
+ nN:=scan_chars(mc,","); nL:=length(mc); nA:=0;
forever:
for i=nN downto 1:
- if at_comma[i]<=nA+mc_length:
- printf substring(nA,at_comma[i]) of mc; nA:=at_comma[i]; exitif true; fi
+ if at_char[i]<=nA+mc_length:
+ printf substring(nA,at_char[i]) of mc; nA:=at_char[i]; exitif true; fi
endfor
if nL-nA<=mc_length: printf substring(nA,nL) of mc; exitif true; fi
endfor
else:
- for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
- fi
+ for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi
printf EOF;
enddef;
%=================================================================================================
vardef fit_zero(expr n)= if n<=9: "00" ef n<=99: "0" else: "" fi &decimal(n) enddef;
vardef bond_type(expr n)=
- if (n>=dl)and(n<=dm_):2 ef n=tm:3 ef (n=0)or(n=vf)or(n=vb): 0 else: 1 fi
-enddef;
+ if (n>=dl)and(n<=dm_):2 ef n=tm:3 ef (n=0)or(n=vf)or(n=vb): 0 else: 1 fi enddef;
vardef bond_charge(expr n)= if n=2: 1 ef n=1: 3 ef n=-1: 5 ef n=-2: 6 else: 0 fi enddef;
vardef bond_stereo(expr n)=
if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 6 ef n=wv: 4 else: 0 fi enddef;
@@ -1439,16 +1369,13 @@
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_num
-enddef;
+ tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; parts_num enddef;
%-------------------------------------------------------------------------------------------------
vardef STb(expr s)(text t)=
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_group[tbl_cnt][incr tbl_atom[tbl_cnt]]:=list-parts_emb_start; endfor
- parts_num
+ for list=t: tbl_group[tbl_cnt][incr tbl_atom[tbl_cnt]]:=list-parts_emb_start; endfor parts_num
enddef;
%=================================================================================================
parts_int:=parts_emi_start; parts_num:=parts_emb_start;
@@ -1477,9 +1404,9 @@
tbl_atom_end:=tbl_cnt;
%-------------------------------------------------------------------------------------------------
CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H);
-COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H); CHO:=STb("CHO")(C,H,O);
+COOH:=STb("COOH")(C,O,O,H); COONa:=STb("COO{Na}")(C,O,O,Na); CHO:=STb("CHO")(C,H,O);
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);
+SH:= STb("SH")(S,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_num;
@@ -1492,8 +1419,7 @@
%-------------------------------------------------------------------------------------------------
!:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm);
for i==2 upto 20:
- ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee));
-endfor
+ ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee)); 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);
@@ -1541,8 +1467,7 @@
def expand_set=
CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO:=xNO; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN;
SH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; !SH:=!xSH;
- !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2;
-enddef;
+ !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2; enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef mc_check(expr s)=
save mc_char,err_cnt,char_cnt,f_depth,cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s,
@@ -1556,13 +1481,12 @@
%---------------------------------------------------------------------------------------------
if mc_row>=1:
for i=1 upto length(s):
- tempc:=subc(i,s); if tempc<>" ": mc_char[incr char_cnt]:=ASCII(tempc); fi
- endfor
+ tempc:=subc(i,s); if tempc<>" ": mc_char[incr char_cnt]:=ASCII(tempc); fi endfor
mc_char[0]:=mc_char[char_cnt+1]:=mc_char[char_cnt+2]:=a_cmm;
%-- argument missing chkeck --------------------------------------------------------------
cnt_prn_s:=cnt_prn_e:=cnt_brc_s:=cnt_brc_e:=cnt_brk_s:=cnt_brk_e:=cnt_inline_def:=0;
- cnt_at:=cnt_cmm:=cnt_and:=cnt_gtn:=cnt_equ:=cnt_cln:=cnt_bar:=cnt_bars:=0;
- cnt_hsh:=cnt_hshs:=f_depth:=nA:=0;
+ cnt_at:=cnt_cmm:=cnt_and:=cnt_gtn:=cnt_equ:=cnt_cln:=cnt_bar:=cnt_bars:=cnt_tld:=cnt_hat:=0;
+ cnt_bqt:=cnt_ltn:=cnt_hsh:=cnt_hshs:=f_depth:=nA:=0;
forever:
nA:=nA+1; nB:=mc_char[nA-1]; nC:=mc_char[nA]; nD:=mc_char[nA+1];
if nC=a_cmm: if f_depth=0: cmm_adr[incr cnt_cmm]:=nA; fi
@@ -1587,10 +1511,14 @@
ef nC=a_and: cnt_and:=cnt_and+1;
if nD= a_cmm: proc_err(7,nA) fi if nB<>a_cmm: proc_err(8,nA) fi % a & x
ef nC=a_gtn: cnt_gtn:=cnt_gtn+1;
- ef nC=a_ltn: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x > x
- ef nC=a_tld: if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ~ x
- 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_ltn: cnt_ltn:=cnt_ltn+1;
+ if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x > x
+ ef nC=a_tld: cnt_tld:=cnt_tld+1;
+ if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ~ x
+ ef nC=a_hat: cnt_hat:=cnt_hat+1;
+ if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ^ x
+ ef nC=a_bqt: cnt_bqt:=cnt_bqt+1;
+ if nD= a_cmm: proc_err(7,nA) fi if nB= a_cmm: proc_err(7,nA) fi % x ` x
ef nC=a_bar: cnt_bar:=cnt_bar+1; % |+||
if nD= a_bar: cnt_bars:=cnt_bars+1; if mc_char[nA+2]=a_bar: nA:=nA+1; % ||
ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) fi % | a
@@ -1611,8 +1539,7 @@
if cnt_prn_s>cnt_prn_e: proc_err(1,0) ef cnt_prn_s<cnt_prn_e: proc_err(2,0) fi
if cnt_brc_s>cnt_brc_e: proc_err(3,0) ef cnt_brc_s<cnt_brc_e: proc_err(4,0) fi
if cnt_brk_s>cnt_brk_e: proc_err(5,0) ef cnt_brk_s<cnt_brk_e: proc_err(6,0) fi
- else: proc_err(0,0)
- fi
+ else: proc_err(0,0) fi
%---------------------------------------------------------------------------------------------
for i=1 upto err_cnt:
message "*"&fdr(3)(i)&" "&err_type[err_code[i]]&fdr(4)(err_adr[i])&" '"&err_str[i]&"'";
@@ -1622,16 +1549,15 @@
enddef;
%-------------------------------------------------------------------------------------------------
def proc_err(expr e,n)= err_adr[incr err_cnt]:=n; err_code[err_cnt]:=e;
- if e<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring(n-3,n+2) of mc; fi
-enddef;
+ if e<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring(n-3,n+2) of mc; fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def mc_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;
+ at_char,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[];
+ numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[],at_char[];
unit_row:=f_mcf:=mc_row:=info_cnt:=key_cnt:=filter_cnt:=0; unit_cnt:=1;
file_input:=default_library; file_output:=default_temp_file;
%-----------------------------------------------------------------------------------------------
@@ -1655,8 +1581,7 @@
else:
filter_tag[incr 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
- fi
+ else: filter_var[filter_cnt]:=sV; fi fi
endfor
%-----------------------------------------------------------------------------------------------
forever:
@@ -1682,28 +1607,19 @@
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
- fi
- endfor
+ ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi fi fi endfor
endfor
for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor
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
- endfor
+ 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;
ef subc(1,temps)<>"%":
if f_mcf=1: mc_row:=mc_row+1;
else:
- semic_cnt:=split_semic(temps);
- 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
- endfor
- fi
+ info_cnt:=split_char(temps,";")+1; for i=1 upto info_cnt: info_s[i]:=arg_s[i]; endfor fi
fi
fi
endfor
@@ -1720,8 +1636,7 @@
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
- fi
+ 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;
enddef;
@@ -1728,25 +1643,30 @@
%=============================================================================================
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;
+ 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;
+ 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
enddef;
-%-------------------------------------------------------------------------------------------------
-vardef split_semic(expr s)=
- nN:=at_semic[0]:=0; for i=1 upto length(s): if subc(i,s)=";": at_semic[incr nN]:=i; fi endfor nN
+%--------------------------------------------------------------------------------------------------
+vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
+%--------------------------------------------------------------------------------------------------
+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
enddef;
%-------------------------------------------------------------------------------------------------
-vardef split_comma(expr s)=
- nN:=at_comma[0]:=0; for i=1 upto length(s): if subc(i,s)=",": at_comma[incr nN]:=i; fi endfor nN
-enddef;
+vardef scan_chars(expr s,c)=
+ nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor nN enddef;
+%-------------------------------------------------------------------------------------------------
+vardef split_char(expr s,c)=
+ nN:=scan_chars(s,c); at_char[nN+1]:=length(s)+1;
+ for i=1 upto nN+1: arg_s[i]:=substring(at_char[i-1],at_char[i]-1) of s; endfor nN enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Print out mcf data list by A.Yamaji 2022.03.27
+% Print out mcf data list by A.Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.83
+% ** mcf2graph.mf must be version 4.84
% ** use mcf_library.mcf
% ** typeset by LuaLaTeX(luamplib)
\documentclass{article}
@@ -17,6 +17,7 @@
outputformat:="eps";
sw_output:=Fig+Calc;
fsize:=(35mm,34mm);
+ fmargin:=(1mm,1mm);
max_blength:=4mm;
row_h:=3.8mm;
header_h:=3.8mm;
@@ -110,7 +111,6 @@
VerbatimTeX("\gdef\EOF{"&decimal(f_EOF)&"}");
\end{mplibcode}\vspace{-1.2pt}\\
%------------------------------------------------------------------------
-%%%%%%%\ifnum\fig at num=10 \CONT at false \fi%
\ifx\EOF\one \CONT at false \fi%
\message{[\the\fig at num:\EN]}%
\ifCONT@ \repeat%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format by Akira Yamaji 2022.03.27
+% Molecular Coding Format by Akira Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %%% it must be version 4.83
-message "* mcf_exa_soc 2022.03.27";
+input mcf2graph; %%% it must be version 4.84
+message "* mcf_exa_soc 2022.05.08";
message "";
%------------------------------------------------------------------------------
%%%%sw_frame:=Outside;
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.03.27
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.83
+% ** mcf2graph.mf must be version 4.84
% ** use mcf_library.mcf
% ** typeset by LuaLaTeX(luamplib)
\documentclass{article}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file mcf_library.mcf by Akira Yamaji 2022.03.27
+% molecular library file mcf_library.mcf by Akira Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -9,7 +9,7 @@
% Cat = Category
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%==============================================================================
-% molecular data for mcf_example.tex EXA=1(155)
+% molecular data for mcf_example.tex EXA=1(155) EXA=2(7)
%-=============================================================================
Cat:biological;EN:Adenine;MW:135.13;EXA:1
+
@@ -384,6 +384,14 @@
@2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
+------------------------------------------------------------------------------
%==============================================================================
+Cat:biological;EN:Apigenin;MW:270.24;EXA:-
++
+<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,{2,6,14}:/OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Luteolin;MW:286.24;EXA:-
++
+<30,Ph,3=?6,9=dl,10:O,7://O, at 9,\,Ph,{2,6,14,15}:/OH
++------------------------------------------------------------------------------
Cat:biological;EN:Flavone;MW:222.24;EXA:1
+
<30,Ph,3=?6,9=dl,10:O,7://O,9:/Ph,
@@ -701,6 +709,15 @@
<30,Ph,{2,4,6}:N,{1,3,5}:/NH2
+------------------------------------------------------------------------------
%==============================================================================
+Cat:synthetic;EN:Tartrazine;MW:534.3;EXA:1
++
+<30,Ph,1:/SO3Na, at 4,\,N,!!,N,!,<-12,?5,{-2,-5}=dl,{-2,-3}:N,-1:/COONa,-4:/OH,
+ @-3,-12,Ph,-3:/SO3Na
++------------------------------------------------------------------------------
+Cat:synthetic;EN:Erythrosine;MW:835.9;EXA:1
++
+<30,Ph,{3,9}=?6,{8,13,16}=dl,10:O,-2://O,{1,5,12,14}:/I, at 7,\,Ph,-1:/COOH,6:/OH
++------------------------------------------------------------------------------
Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1
+
<30,Ph,1=Ph,4:/OH, at 3,\,N,!!,N,!,Ph
@@ -965,7 +982,7 @@
<-30,?3,{2^-35,2'^35}:*/_,
@1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3, at 3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:1
+Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:-
+
<30,Ph,{4,6}:/Cl, at 3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N, at 7,?5,{-1,-4}:O
+------------------------------------------------------------------------------
@@ -2019,7 +2036,7 @@
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:1
+Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:-
+
<30,Ph,{1,3}:/_,2:N,{4,6}:/Cl,5:/OH
+------------------------------------------------------------------------------
@@ -2225,7 +2242,7 @@
{6,46,50,53,60,67,74}:*/H^-60,
{9,18,85,93,112,139,143,147}:*/_^60`1,{80,88,97,108',115,120,124}:/*_^-60`1,
@$6,\,|,!11,60~dr,-60,60,OH,{2',7,10}:*/OH,{1,3,8'}:*/_,11://_,12:/_,
- @6,\,O,30,SOO,30,ONa,
- @$36,-45~zf,O,30,SOO,30,ONa,
+ @6,\,O,30,SO3Na,
+ @$36,-45~zf,O,30,SO3Na,
@$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
+------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% MCF file for mcf_manual.tex by Akira.Yamaji 2022.03.27
+% MCF file for mcf_manual.tex by Akira.Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph; %% it must be version 4.83
+input mcf2graph; %% it must be version 4.84
% ** use library file 'mcf_library.mcf'
-message "mcf_man_soc 2022.03.27"; message "";
+message "mcf_man_soc 2022.05.08"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,7 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2022.03.27
+% Molecular Coding Format manual by Akira Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
+%%%\usepackage{graphicx}
+%%%\usepackage{hyperref}
\usepackage[pdftex]{graphicx}
\usepackage[pdftex]{hyperref}
%%%\usepackage[dvipdfmx]{graphicx}
@@ -1817,40 +1819,40 @@
\paragraph{(Output)}
\begin{verbatim}
===========================================================================
- No. 3 / Name = Cytosine
+ No[3],Name<Cytosine>,Category<biological>,File<mcf_library.mcf>
---------------------------------------------------------------------------
- <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2
+<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2
---------------------------------------------------------------------------
- row= 1 / length= 37 / commands= 7
- {}=X = 1 / {}:X = 0 / '() = 0 / @ = 0 / & = 0 / < = 1
+ Row[1],Length[37],Commands[7],&Code[59],Warning[0]
---------------------------------------------------------------------------
- Warnings = 0 / Code= 60
- Width * Height = 34.68852 * 47.4036
- Shift width * height = 0 * -14.46167
- Bond length = 12.75589 Atom size = 5.38914
- Atom count= 9 Bond count= 9 Ring count= 1 Hide H count= 2
+ =[1]({}=[1]), :[4]({}:[0]), '()[0]
+ @[0],&[0],<[1],~[0],^[0],`[0],>[0],|[0],||[0],#[0],##[0]
---------------------------------------------------------------------------
+ Width[30.92432],Height[42.36536], Shift x[0],Shift y[-12.99213]
+ Bond length[11.33856],Atom size[4.8819]
+---------------------------------------------------------------------------
+ Atom[9],Bond[9],Ring[1],Hide H[2]
< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>
A1 C ( 0 , 0 ) 3 1
- A2 N ( 0.866 , -0.5 ) 3
- A3 C ( 1.732 , 0 ) 4
- A4 N ( 1.732 , 1 ) 3
- A5 C ( 0.866 , 1.5 ) 4
+ A2 N ( 1 , 0 ) 3
+ A3 C ( 2 , 0 ) 4
+ A4 N ( 2 , 1 ) 3
+ A5 C ( 1 , 2 ) 4
A6 C ( 0 , 1 ) 3 1
- A7 O ( 2.508 , -0.448 ) 2
- A8 H ( 0.866 , -0.922 ) 1
- A9 NH2 ( 0.866 , 2.371 ) 1
+ A7 O ( 3 , 0 ) 2
+ A8 H ( 1 , -1 ) 1
+ A9 NH2 ( 1 , 2 ) 1
---------------------------------------------------------------------------
< NO. >< bond (sdt)><angle +( +- )><length ( pt )>
- B1 1 -> 2 ( 1) 330 ( -30) 1 ( 12.76)
- B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76)
- B3 3 -> 4 ( 1) 90 ( 90) 1 ( 12.76)
- B4 4 -> 5 ( 2) 150 ( 150) 1 ( 12.76)
- B5 5 -> 6 ( 1) 210 ( -150) 1 ( 12.76)
- B6 6 -> 1 ( 2) 270 ( -90) 1 ( 12.76)
- B7 3 -> 7 ( 2) 330 ( -30) 0.66 ( 8.42)
- B8 2 -> 8 ( 1) 270 ( -90) 0.36 ( 4.59)
- B9 5 -> 9 ( 1) 90 ( 90) 0.66 ( 8.42)
+ B1 1 -> 2 ( 1) 330 ( -30) 1 ( 11)
+ B2 2 -> 3 ( 1) 30 ( 30) 1 ( 11)
+ B3 3 -> 4 ( 1) 90 ( 90) 1 ( 11)
+ B4 4 -> 5 ( 2) 150 ( 150) 1 ( 11)
+ B5 5 -> 6 ( 1) 210 ( -150) 1 ( 11)
+ B6 6 -> 1 ( 2) 270 ( -90) 1 ( 11)
+ B7 3 -> 7 ( 2) 330 ( -30) 0.66 ( 7)
+ B8 2 -> 8 ( 1) 270 ( -90) 0.36 ( 4)
+ B9 5 -> 9 ( 1) 90 ( 90) 0.66 ( 7)
---------------------------------------------------------------------------
<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]
C ( 12.0107)[ 12] * 4 48.04279[ 48]
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-05-08 13:25:05 UTC (rev 63257)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2022-05-08 20:19:47 UTC (rev 63258)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.03.27
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.05.08
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mp must be version 4.83
+% ** mcf2graph.mp must be version 4.84
% ** use mcf_library.mcf
\documentclass{article}
%------------------------------------------------------------------------------
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