@lofcz/tikz 0.1.0 → 0.2.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (3674) hide show
  1. package/NOTICE.md +8 -3
  2. package/README.md +55 -28
  3. package/package.json +14 -5
  4. package/runtime/dist/bundles/cm-tfm/files.br +0 -0
  5. package/runtime/dist/bundles/cm-tfm/files.index.json +1 -0
  6. package/runtime/dist/bundles/cm-type1/files.br +0 -0
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  8. package/runtime/dist/bundles/core/files.br +0 -0
  9. package/runtime/dist/bundles/core/files.index.json +1 -0
  10. package/runtime/dist/bundles/latex-core/files.br +0 -0
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  14. package/runtime/dist/bundles/lm-fonts/files.br +0 -0
  15. package/runtime/dist/bundles/lm-fonts/files.index.json +1 -0
  16. package/runtime/dist/bundles/luatex/files.br +0 -0
  17. package/runtime/dist/bundles/luatex/files.index.json +1 -0
  18. package/runtime/dist/bundles/ps-fonts/files.br +0 -0
  19. package/runtime/dist/bundles/ps-fonts/files.index.json +1 -0
  20. package/runtime/dist/bundles/tex-plain/files.br +0 -0
  21. package/runtime/dist/bundles/tex-plain/files.index.json +1 -0
  22. package/runtime/dist/bundles/tikz-snapshot/files.br +0 -0
  23. package/runtime/dist/bundles/tikz-snapshot/files.index.json +1 -0
  24. package/runtime/dist/core.d.ts +3 -1
  25. package/runtime/dist/core.js +18 -7
  26. package/runtime/dist/index.js +21 -7
  27. package/runtime/dist/node.d.ts +1 -4
  28. package/runtime/dist/node.js +41 -4
  29. package/runtime/dist/types.d.ts +3 -0
  30. package/runtime/upstream.json +12 -4
  31. package/src/browser-worker.js +26 -0
  32. package/src/browser.d.ts +18 -0
  33. package/src/browser.js +68 -0
  34. package/src/deploy.d.ts +3 -0
  35. package/src/deploy.js +29 -1
  36. package/src/worker.js +2 -2
  37. package/upstream.json +12 -4
  38. package/runtime/dist/bundles/cm-tfm/files/fonts/tfm/cmb10.tfm +0 -0
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- % Permission is hereby granted, free of charge, to any person obtaining a copy of this software
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- % and associated documentation files (the "Software"), to deal in the Software without restriction,
6
- % including without limitation the rights to use, copy, modify, merge, publish, distribute,
7
- % sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
8
- % furnished to do so, subject to the following conditions:
9
- %
10
- % The above copyright notice and this permission notice shall be included in all copies
11
- % or substantial portions of the Software.
12
- %
13
- % THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,EXPRESS OR IMPLIED,
14
- % INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,FITNESS FOR A PARTICULAR PURPOSE
15
- % AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
16
- % DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
17
- % OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
18
- %-------------------------------------------------------------------------------------------------
19
- % mcf2graph is MetaPost macro package convert Molecular Coding Format(MCF) to graphic file
20
- % sgv/eps/png/mdl molfile
21
- %-------------------------------------------------------------------------------------------------
22
- % This package is located at : http://www.ctan.org/pkg/mcf2graph
23
- % Suggestion or request mail to : mcf2graph@gmail.com
24
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
25
- message "* This is mcf2graph ver 5.25 2025.07.27";
26
- tracingstats:=1; prologues:=3;
27
- %-------------------------------------------------------------------------------------------------
28
- newinternal string EN_,tempc,temps,blanks,line_s,atoms,forbiddens,firstc,file_input,file_output;
29
- newinternal numeric nA,nB,nC,nD,nE,nL,nN,nP,nR,nS,nU,nX,nY,pX,pY,pB,pcode_int;
30
- numeric save_num[],pcode_x[][],pcode_y[][],param_e[][],pcode_cnt[],tbl_atom[],tbl_group[][],
31
- tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],op_indent[],
32
- ex_indent[],ad_indent[],unit_lines[],info[],lenw[],mcode_x[],mcode_y[],mcode_b[],
33
- error_type[],error_adr[],error_e[],error_b[];
34
- string row[][],save_str[],tbl_atoms[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[],rw[],error_s[],
35
- warning_s[],lib_tag[][],lib_val[][],block_s[],mc,ex,ad,op,aux_delimiter,default_library,
36
- EN,LN,FM,MW,MI,CAT,JN,CAS,USE,LOGP,EXA,EXB,default_temp_file,mpfont,atomfont,numberfont;
37
- pair save_pair[],msize,mposition,fsize,fmargin;
38
- boolean bA;
39
- color rgb_black,rgb_gray,rgb_silver,rgb_white,rgb_blue,rgb_navy,rgb_teal,rgb_green,rgb_lime,
40
- rgb_aqua,rgb_yellow,rgb_red,rgb_fuchsia,rgb_olive,rgb_purple,rgb_maroon;
41
- %-------------------------------------------------------------------------------------------------
42
- rgb_black:= (0,0,0); rgb_gray:=(.5,.5,.5); rgb_silver:=(.75,.75,.75); rgb_white:=(1,1,1);
43
- rgb_blue:= (0,0,1); rgb_yellow:=(1,1,0); rgb_navy:=(1,1,0); rgb_teal:=(0,.5,.5);
44
- rgb_green:= (0,.5,0); rgb_lime:=(0,1,0); rgb_aqua:=(0,1,1); rgb_yellow:=(1,1,0);
45
- rgb_red:= (1,0,0); rgb_fuchsia:=(1,0,1); rgb_olive:=(.5,.5,0); rgb_purple:=(.5,0,.5);
46
- rgb_maroon:=(.5,0,0);
47
- %-------------------------------------------------------------------------------------------------
48
- fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_omit:=0;
49
- sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=MW_n:=f_expand:=0;
50
- %-------------------------------------------------------------------------------------------------
51
- for s="No","EN","JN","LN","MW","MI","FM","CAT","CAS","USE","LOGP","EXA","EXB":
52
- tag[incr tag_cnt]:=s; endfor
53
- Fig:=1; Mcode:=2; Info:=4; Report:=8; MOL2k:=16; MOL3k:=32; Atom:=2; Bond:=4; All:=8;
54
- Group:=8; Mol:=16; Outside:=1; Inside:=2; Bothside:=Outside+Inside;
55
- %-------------------------------------------------------------------------------------------------
56
- BRS:=ASCII("{");BRE:=ASCII("}");BKS:=ASCII("[");BKE:=ASCII("]");BSL:=ASCII("\");DQT:=ASCII(ditto);
57
- PRS:=ASCII("(");PRE:=ASCII(")");QES:=ASCII("?");DLL:=ASCII("$");
58
- CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">");
59
- AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":");
60
- AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" ");
61
- %=================================================================================================
62
- default_library:="main_lib.mcf"; default_temp_file:="temp.mcf";
63
- mpfont:="uhvr8r"; atomfont:=numberfont:="draw"; defaultfont:=mpfont; let ef=elseif;
64
- %--default ahangle=45---------------------------------------------------------------------
65
- if ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
66
- ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
67
- ef ahangle=2: outputformat:="eps"; % eps format(.eps)
68
- ef ahangle=3: outputformat:="eps"; % eps format(.mps)
69
- ef ahangle=45: outputformat:="svg"; % svg format *default
70
- fi
71
- %--default ahlength=4---------------------------------------------------------------------
72
- if ahlength=3: sw_output:=Fig; f_expand:=1; % output figure(expanded)
73
- ef ahlength=4: sw_output:=Fig; % output figure *default
74
- ef ahlength=5: sw_output:=MOL2k; f_expand:=1; % output MOL(V2000) ** max 500files
75
- ef ahlength=6: sw_output:=MOL3k; f_expand:=1; % output MOL(V3000) ** max 500files
76
- ef ahlength=7: sw_output:=Report; % output report
77
- fi
78
- %-- default bboxmargin=2------------------------------------------------------------------
79
- if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(EN,(0,0));)
80
- ef bboxmargin=4: sw_output:=Fig+Report;
81
- ext(defaultfont:=mpfont; defaultscale:=.3;
82
- label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));)
83
- fi
84
- %--default outputtemplate:="%j-%3c."&"svg"------------------------------------------------
85
- if outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg";
86
- ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png";
87
- ef (outputformat="eps")and(ahangle=3): outputtemplate:="%j-%3c.mps";
88
- else: outputtemplate:="%j-%3c."&outputformat;
89
- fi
90
- %-----------------------------------------------------------------------------------------
91
- message "* jobname="&jobname;
92
- message "* numbersystem="&numbersystem;
93
- message "* outputformat="&outputformat;
94
- message "* outputtemplate="&outputtemplate;
95
- if ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"EN"&".mol";
96
- ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"EN"&".mol";
97
- ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt";
98
- fi
99
- clearit;
100
- %-------------------------------------------------------------------------------------------------
101
- ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.012; ratio_char_atom:=0.12;
102
- ratio_bondgap_bond:=0.15; ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4;
103
- ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.05; offset_thickness:=0.25; offset_bond_gap:=0.3;
104
- offset_hash_gap:=0.1; offset_atom:=0.8; offset_wedge:=0.2; thickness_frame:=0.2;
105
- max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5;
106
- fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
107
- ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5;
108
- lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100;
109
- %-------------------------------------------------------------------------------------------------
110
- let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let +++ = ++;
111
- let ISP=intersectionpoint; def ]]]=] ] ] enddef; vardef Incr suffix $ == $:=$+1; $ enddef;
112
- %-------------------------------------------------------------------------------------------------
113
- def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef;
114
- def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
115
- def wpcs expr n= withpen pencircle scaled n enddef;
116
- def ppcs expr n= pickup pencircle scaled n enddef;
117
- def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
118
- def puts expr s= write s to file_output enddef;
119
- %-------------------------------------------------------------------------------------------------
120
- vardef frac primary n= n-floor n enddef;
121
- vardef iif(expr a,b,c)=if a: b else: c fi enddef;
122
- vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
123
- vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef;
124
- vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef;
125
- vardef fdr(expr n)(expr s)=
126
- if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi
127
- enddef;
128
- vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
129
- %-------------------------------------------------------------------------------------------------
130
- aux_delimiter:=";"; blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~";
131
- for s="*/*","/*","*/","//","##","||":rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor
132
- PLS:=ASCII("+"); MIS:=ASCII("-");
133
- %=================================================================================================
134
- pcode_emb_start:=1001; % 1001 => 1900 for embedded pcode (max 900)
135
- pcode_emi_start:=1901; % 1901 => 2000 for embedded internal pcode (max 100)
136
- pcode_usr_start:=2001; % 2001 => 3000 for user pcode (max 1000)
137
- pcode_int_start:=3000; % 3001 => 4000 for internal pcode (max 1000)
138
- %-------------------------------------------------------------------------------------------------
139
- def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
140
- def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_tmp_rot,
141
- _tmp_env,_tmp_len,_set_len,_get_len,_ring,_rot_ang,_adj_ang,_chg_env,_set_colorA,_set_colorB,
142
- _group_si,_group_dm,_group_wf,_group_zf,_set_adrA,_set_adrB,_mk_bond,_set_atom,_auto_ang,
143
- _chg_atom,_fuse,_fuse_ext,_size_atom,_numeric,_numeric_inv,_numeric_rot,_jump_at,_set_add,
144
- _chg_add,_nop,_mark,_moff,_term,_end,_group_s,_group_e,_rest,_charge,_chg_len,hz,vt,si,dl,
145
- dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,wf_r,wb_r,bd_r,arc_lb,arc_br,arc_lbr,
146
- arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_);
147
- %-------------------------------------------------------------------------------------------------
148
- def parameter_list=
149
- sw_numbering,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_omit,ratio_atom_bond,
150
- ratio_thickness_bond,ratio_chain_ring,ratio_bondgap_bond,ratio_hash_black,ratio_hashgap_bond,
151
- ratio_wedge_bond,ratio_atomgap_atom,ratio_char_atom,offset_atom,offset_wedge,max_blength,
152
- offset_hash_gap,offset_bond_gap,thickness_frame,offset_thickness,defaultsize,defaultscale,
153
- labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap
154
- enddef;
155
- %-------------------------------------------------------------------------------------------------
156
- def init_par(text t)=
157
- nA:=nB:=nC:=0;
158
- for list=t: if numeric list: save_num[incr nA]:=list;
159
- ef pair list: save_pair[incr nB]:=list;
160
- ef string list: save_str[incr nC]:=list;
161
- fi
162
- endfor
163
- enddef;
164
- %-------------------------------------------------------------------------------------------------
165
- def store_par(text t)=
166
- nA:=nB:=nC:=0;
167
- for list=t: if numeric list: if save_num[incr nA]<>list: save_num[nA]:=list; fi
168
- ef pair list: if save_pair[incr nB]<>list: save_pair[nB]:=list; fi
169
- ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi
170
- fi
171
- endfor
172
- enddef;
173
- %-------------------------------------------------------------------------------------------------
174
- def restore_par(text t)=
175
- nA:=nB:=nC:=0;
176
- forsuffixes list=t: if numeric list: if list<>save_num[incr nA]: list:=save_num[nA]; fi
177
- ef pair list: if list<>save_pair[incr nB]: list:=save_pair[nB]; fi
178
- ef string list: if list<>save_str[incr nC]: list:=save_str[nC]; fi
179
- fi
180
- endfor
181
- enddef;
182
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
183
- def beginfigm=
184
- begingroup
185
- save '',`,``,//,@,#,#@,##,|=,|<,**,++,f_ext,blen,ext,add,ang_br,fw_n,bw_n,adr_n,at_cmm,
186
- bond_cntA,warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB,
187
- minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,
188
- chargeA,addA,add_rot,mol_pic,color_list,no,mw,mi,fm,group_num,f_line,f_type,ay,bx,by,pcnt;
189
- numeric hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],bond_num[],
190
- wdM[],htM[],chargeA[],addA[],add_rot[];
191
- pair posA[],posM[][];
192
- string mi,no,fm,mw;
193
- picture mol_pic[];
194
- color color_list[];
195
- %-----------------------------------------------------------------------------------------------
196
- store_par(parameter_list);
197
- no:=mc:=ex:=ad:=op:=mw:=mi:=fm:=""; EN:=JN:=LN:=MW:=FM:=MI:=CAS:=CAT:=EXA:=EXB:=USE:=LOGP:="-";
198
- f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=param_int:=warning_cnt:=error_cnt:=0;
199
- let ext=ext_to_fig; let add=add_to_molecule; let ++=add_to_molecule; let **=ext_to_fig;
200
- def '' = define_parts enddef; def // = drawm enddef;
201
- def @ expr p = mposition:=p; enddef; def # expr p = fsize:=p; enddef;
202
- def #@ expr p = fmargin:=p; enddef; def `(expr s) = define_group_string(s)() enddef;
203
- def `` = define_group_string enddef; def ## expr p = msize:=p; enddef;
204
- def |=(expr n) = blength:=n; enddef; def |<(expr n) = max_blength:=n; enddef;
205
- pcode_num:=pcode_usr_start; pcode_int:=pcode_int_start; fig_num:=fig_num+1;
206
- mol_pic[0]:=nullpicture;
207
- enddef;
208
- %-------------------------------------------------------------------------------------------------
209
- def endfigm=
210
- if cntM>=1:
211
- if scan_bit(sw_output,Fig)::
212
- if EN<>"-": EN_:=forbidden_to_underbar(EN); else: EN_:="no_name"; fi
213
- beginfig(fig_num)
214
- if sw_ext_all=1: ext_to_fig(EXT_ALL); fi
215
- if sw_trimming>=1:
216
- nA:=nC:=4095; nB:=nD:=-4095;
217
- for i=1 upto cntM:
218
- if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi
219
- if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
220
- if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
221
- if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi
222
- endfor
223
- fig_wd:=nB-nA+2xpart(fmargin); fig_ht:=nD-nC+2ypart(fmargin); fsize:=(fig_wd,fig_ht);
224
- for i=1 upto cntM:
225
- posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC);
226
- endfor
227
- fi
228
- if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame);
229
- else: draw_corner(fsize,0.004);
230
- fi
231
- if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi
232
- for i=1 upto cntM:
233
- addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture;
234
- if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],(w[i],h[i]),thickness_frame)) fi
235
- endfor
236
- if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi
237
- endfig;
238
- clearit;
239
- fi
240
- ef scan_bit(sw_output,Fig):
241
- if EN<>"-": EN_:=forbidden_to_underbar(EN); else: EN_:="no_name"; fi
242
- beginfig(fig_num)
243
- defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize);
244
- endfig;
245
- clearit;
246
- fi
247
- if scan_bit(sw_output,Mcode): proc_mc_out; fi
248
- if scan_bit(sw_output,Report): proc_report_out; fi
249
- if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi
250
- if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi
251
- restore_par(parameter_list);
252
- endgroup;
253
- message "["&decimal(fig_num)&"]EN:"&EN; message "";
254
- enddef;
255
- %=================================================================================================
256
- def readm(text t)=
257
- for list=t:
258
- fw_n:=scan_char(" ",list,1,1)-1; bw_n:=scan_char(" ",list,-1,1);
259
- mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=substring(fw_n,bw_n) of list; mc:=mc&mc[mc_row];
260
- endfor
261
- enddef;
262
- %=================================================================================================
263
- def getm(expr a)=if string a: read_unit(get_adr("EN",a)) ef numeric a: read_unit(a) fi enddef;
264
- %-------------------------------------------------------------------------------------------------
265
- def read_unit(expr n)=
266
- f_line:=0;
267
- if (n>=1)and(n<=ucount):
268
- for i=1 upto info[n]:
269
- for j=1 upto tag_cnt: if lib_tag[n][i]=tag[j]: scantokens(tag[j]):=lib_val[n][i]; fi endfor
270
- endfor
271
- for i=1 upto unit_lines[n]:
272
- line_s:=row[n][i]; firstc:=substring(0,1) of line_s; exitif firstc=";";
273
- if firstc=":": f_line:=1; ef firstc="=": f_line:=2;
274
- ef firstc="*": f_line:=3; ef firstc="+": f_line:=4;
275
- ef firstc="%":
276
- else:
277
- fw_n:=scan_char(" ",line_s,1,1)-1;
278
- line_s:=substring(fw_n,length(line_s)) of line_s;
279
- if f_line=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=line_s; mc:=mc&line_s;
280
- ef f_line=2: op_indent[incr op_row]:=fw_n; op[op_row]:=line_s; op:=op&line_s;
281
- ef f_line=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=line_s; ex:=ex&line_s;
282
- ef f_line=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=line_s; ad:=ad&line_s;
283
- fi
284
- fi
285
- endfor
286
- fi
287
- enddef;
288
- %=================================================================================================
289
- vardef get_adr(expr t,v)=
290
- adr_n:=0;
291
- for n=1 upto ucount:
292
- for i=1 upto info[n]:
293
- for j=1 upto tag_cnt: if (lib_tag[n][i]=t)and(lib_val[n][i]=v): adr_n:=n; fi endfor
294
- exitif adr_n>=1;
295
- endfor
296
- endfor
297
- message if adr_n>1: "* found [" else: "* not found [" fi &v&"]"&"("&decimal(adr_n)&")";
298
- adr_n
299
- enddef;
300
- %-------------------------------------------------------------------------------------------------
301
- def putm=
302
- if op_row>=1: scantokens(op) fi
303
- if mc_row>=1: drawm(mc) fi
304
- if ad_row>=1: add(scantokens(ad)) fi
305
- if ex_row>=1: ext(scantokens(ex)) fi
306
- enddef;
307
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
308
- vardef define_parts(text t)=
309
- pcode_num:=pcode_num+1; read_mcf_token(pcode_num)(t); pcode_num enddef;
310
- vardef pcode_extend(expr p,a,b,c)=
311
- param_e[Incr param_int][1]:=a; param_e[param_int][2]:=b; param_e[param_int][3]:=c; (p,param_int)
312
- enddef;
313
- def move_pos(expr n) =
314
- <$0,angle(pcode_y[n][1],pcode_y[n][2])~nl`length(pcode_y[n][1],pcode_y[n][2]),<$0 enddef;
315
- %-------------------------------------------------------------------------------------------------
316
- error_s[1]:="*Lack argument "; error_s[2]:="*Extra argument "; error_s[3]:="*Forbidden char ";
317
- error_s[4]:="*Invalid adrA "; error_s[5]:="*Invalid adrB "; error_s[6]:="*Unknown found ";
318
- error_s[7]:="*Not match ( ) ";
319
- def message_error(expr n,e) =
320
- error_b[incr error_cnt]:=n; error_e[error_cnt]:=e;
321
- message "["AND decimal(fig_num)AND"]"AND error_s[e]; message "";
322
- enddef;
323
- %-------------------------------------------------------------------------------------------------
324
- vardef abs_adress primary n = if numeric n:: n-4095 else:: _nop fi enddef;
325
- primarydef a from_until b = a for i==a+1 upto b:: 'i endfor enddef;
326
- primarydef a bop_qut b = if (known a)and(known b):: add_parts(a,b) else:: _nop fi enddef;
327
- primarydef a fuse__ b = pcode_extend(_fuse_ext,a,b,2) enddef;
328
- primarydef a fuse___ b = pcode_extend(_fuse_ext,a,b,3) enddef;
329
- primarydef a fuse____ b = pcode_extend(_fuse_ext,a,b,4) enddef;
330
- tertiarydef a bop_equ b =
331
- if (known a)and(known b):: if numeric a:: set_bond(a,b) else:: _nop fi else:: _nop fi
332
- enddef;
333
- tertiarydef a bop_col b =
334
- if (known a)and(known b):: if numeric a:: set_atom(a,b) else:: _nop fi else:: _nop fi
335
- enddef;
336
- tertiarydef a bop_hat b = if (known a)and(numeric b):: (_tmp_rot,b),a else:: _nop fi enddef;
337
- tertiarydef a bop_til b = if (known a)and(numeric b):: (_tmp_line,b),a else:: _nop fi enddef;
338
- tertiarydef a bop_lth b =
339
- if (known a)and(numeric b)::
340
- if numeric a:: if (a>=!2)and(a<=!20) :: b for i==1 upto a-!2+1:: ,b endfor
341
- else:: (_tmp_env,b),a fi
342
- else:: (_tmp_env,b),a fi
343
- else:: _nop fi
344
- enddef;
345
- tertiarydef a bop_bqu b =
346
- if (known a)and(numeric b)::
347
- if numeric a:: if ((a>=!2)and(a<=!20))or((a>=?3)and(a<=?20)):: (_chg_len,b),a,(_chg_len,_end)
348
- else:: (_tmp_len,b),a fi
349
- else:: (_tmp_len,b),a fi
350
- else:: _nop fi
351
- enddef;
352
- %-------------------------------------------------------------------------------------------------
353
- def chg_length primary n = if numeric n:: (_chg_len,n) else:: _nop fi enddef;
354
- def rot_angle primary n = if numeric n:: (_rot_ang,n) else:: _nop fi enddef;
355
- def cyc_atom primary n = if numeric n:: (_cyc,n) else:: _nop fi enddef;
356
- def jump_atom secondary n = if n>=pcode_int_start:: move_pos(n) else::(_jp_atom,n) fi enddef;
357
- def jump_atom_abs secondary n = if numeric n::
358
- if n>=pcode_int_start::(_jp_atom,$1),move_pos(n) else::(_jp_atom,$n) fi else:: _nop fi enddef;
359
- def group_si secondary n = if numeric n:: (_group_si,n) else:: _nop fi enddef;
360
- def group_dm secondary n = if numeric n:: (_group_dm,n) else:: _nop fi enddef;
361
- def group_wf secondary n = if numeric n:: (_group_wf,n) else:: _nop fi enddef;
362
- def group_zf secondary n = if numeric n:: (_group_zf,n) else:: _nop fi enddef;
363
- def group_wv secondary n = if numeric n:: /n~wv else:: _nop fi enddef;
364
- %-------------------------------------------------------------------------------------------------
365
- def redefine_tokens=
366
- save /,//,*,/*,*/,*/*,~,^,`,',<,>,:,=,@,@$,$,$$,&,&$,#,##,|,||,--,---,----,_,
367
- CP,CA,MB,CB,CC,DL;
368
- | :=mark_adress; || :=reset_adress; ##:=reset_length; let ' == bop_qut; let = ==bop_equ;
369
- let : ==bop_col; let ^ ==bop_hat; let ~ ==bop_til; let > ==bop_lth; let ` ==bop_bqu;
370
- let -- ==fuse__; let --- ==fuse___; let ---- ==fuse____; let @$ ==jump_atom_abs;
371
- let < ==rot_angle; let @ ==jump_atom; let & ==cyc_atom; let # ==chg_length; let / ==group_si;
372
- let // ==group_dm; let */ ==group_wf; let /* ==group_zf; let */* ==group_wv;
373
- let CP == pcode_add; let CA ==pcode_add_adrA; let CB ==pcode_add_adrB; let _ ==from_until;
374
- def DL(expr p)==CP(_set_adrB,p) CP(_set_line,dl) enddef; def MB(expr p)==CP(_mk_bond,p) enddef;
375
- def CC(expr p)==CP(_com,p) enddef; def $ ==abs_adress enddef; def &$ ==&.$ enddef;
376
- def * primary p == (_numeric_inv,p) enddef; def $$ == read_adr enddef;
377
- enddef;
378
- %=================================================================================================
379
- def read_mcf_string(expr s)=
380
- begingroup
381
- save lens,at_colequ,at_binop,prs_cnt,pre_cnt,fus_cnt;
382
- temps:=s; lens:=length(temps);
383
- block_cnt:=split_str(temps,",")(block_s);
384
- block_s[incr block_cnt]:="(_com,_term)";
385
- %------------------------------------------------------------------------------
386
- for i=1 upto block_cnt:
387
- error_type[i]:=check_block(block_s[i]);
388
- if error_type[i]=0:
389
- at_colequ:=binop_cnt:=prs_cnt:=pre_cnt:=qut_cnt:=fus_cnt:=0;
390
- lens:=length(block_s[i]);
391
- for j=1 upto lens:
392
- tempc:=substring(j-1,j) of block_s[i];
393
- if substring(j-1,j+1) of block_s[i]="--": fus_cnt:=fus_cnt+1;
394
- ef tempc="'": qut_cnt:=qut_cnt+1;
395
- ef tempc="(": prs_cnt:=prs_cnt+1;
396
- ef tempc=")": pre_cnt:=pre_cnt+1;
397
- ef (tempc=":")or(tempc="="): at_colequ:=j;
398
- fi
399
- exitif at_colequ>0;
400
- endfor
401
- if ((at_colequ>0)and(qut_cnt>0)and(prs_cnt=pre_cnt))or(fus_cnt>0):
402
- binop_cnt:=fus_cnt;
403
- for j=1 upto at_colequ-1:
404
- tempc:=substring(j-1,j) of block_s[i];
405
- if (tempc="^")or(tempc="`")or(tempc="~")or(tempc=">")or(tempc="_"): binop_cnt:=1; fi
406
- exitif binop_cnt>0;
407
- endfor
408
- if binop_cnt>0:
409
- block_s[i]:="$$("&substring(0,at_colequ-1) of block_s[i]&")"&
410
- substring(at_colequ-1,lens) of block_s[i];
411
- fi
412
- fi
413
- else: message_error(i,error_type[i]);
414
- fi
415
- endfor
416
- %-----------------------------------------------------------------------------------
417
- redefine_tokens;
418
- mcode_cnt:=0;
419
- for i==1 upto block_cnt::
420
- if error_type[i]==0::
421
- for list==scantokens(block_s[i])::
422
- if known list::
423
- if pair list:: mcode_x[Incr mcode_cnt]:=xpart(list); mcode_y[mcode_cnt]:=ypart(list);
424
- mcode_b[mcode_cnt]:=i;
425
- ef numeric list::
426
- if list==_nop:: message_error(i,6);
427
- ef list>=pcode_emb_start:: expand_pcode_b(list,i);
428
- else:: mcode_x[Incr mcode_cnt]:=_mk_bond; mcode_y[mcode_cnt]:=list;
429
- mcode_b[mcode_cnt]:=i;
430
- fi
431
- fi
432
- else:: message_error(i,6); fi
433
- endfor
434
- fi
435
- endfor
436
- endgroup
437
- enddef;
438
- %-------------------------------------------------------------------------------------------------
439
- def read_mcf_token(expr n)(text t)=
440
- begingroup
441
- redefine_tokens;
442
- pcode_cnt[n]:=0;
443
- for list==t::
444
- if known list::
445
- if pair list::
446
- pcode_x[n][Incr pcode_cnt[n]]:=xpart(list); pcode_y[n][pcode_cnt[n]]:=ypart(list);
447
- ef numeric list::
448
- if list==_nop::
449
- ef list>=pcode_emb_start:: pcode_x[n][Incr pcode_cnt[n]]:=list;
450
- else:: pcode_x[n][Incr pcode_cnt[n]]:=_mk_bond; pcode_y[n][pcode_cnt[n]]:=list;
451
- fi
452
- fi
453
- fi
454
- endfor
455
- endgroup
456
- enddef;
457
- %-------------------------------------------------------------------------------------------------
458
- def expand_pcode_b(expr a,b)=
459
- for i==1 upto pcode_cnt[a]::
460
- if pcode_x[a][i]>=pcode_emb_start:: expand_pcode_b(pcode_x[a][i],b);
461
- else:: mcode_x[Incr mcode_cnt]:=pcode_x[a][i]; mcode_y[mcode_cnt]:=pcode_y[a][i];
462
- mcode_b[mcode_cnt]:=b;
463
- fi
464
- endfor
465
- enddef;
466
- %-------------------------------------------------------------------------------------------------
467
- def expand_pcode(expr a)=
468
- for i==1 upto pcode_cnt[a]::
469
- if pcode_x[a][i]>=pcode_emb_start:: expand_pcode(pcode_x[a][i]);
470
- else:: mcode_x[Incr mcode_cnt]:=pcode_x[a][i]; mcode_y[mcode_cnt]:=pcode_y[a][i];
471
- mcode_b[mcode_cnt]:=0;
472
- fi
473
- endfor
474
- enddef;
475
- %-------------------------------------------------------------------------------------------------
476
- vardef read_adr(text t)=
477
- save ';
478
- let ' == , ;
479
- pcode_int:=pcode_int+1; pcnt:=0;
480
- for list==t::
481
- if known list::
482
- if numeric list::
483
- if list==_nop::
484
- else:: pcode_x[pcode_int][Incr pcnt]:=_numeric; pcode_y[pcode_int][pcnt]:=list;
485
- fi
486
- ef pair list::
487
- pcode_x[pcode_int][Incr pcnt]:=xpart(list); pcode_y[pcode_int][pcnt]:=ypart(list);
488
- fi
489
- fi
490
- endfor
491
- pcode_cnt[pcode_int]:=pcnt; pcode_int
492
- enddef;
493
- %-------------------------------------------------------------------------------------------------
494
- vardef add_parts(expr a,b)=
495
- if (numeric a)and(numeric b)::
496
- if (a LT pcode_emb_start)and(b LT pcode_emb_start)::
497
- pcode_x[Incr pcode_int][1]:=_numeric; pcode_y[pcode_int][1]:=a;
498
- pcode_x[pcode_int][2]:=_numeric; pcode_y[pcode_int][2]:=b; pcode_cnt[pcode_int]:=2;
499
- ef (a>=pcode_int_start)and(b LT pcode_int_start)::
500
- if b>=pcode_emb_start:: pcode_x[a][Incr pcode_cnt[a]]:=b;
501
- else:: pcode_x[a][Incr pcode_cnt[a]]:=_numeric; pcode_y[a][pcode_cnt[a]]:=b;
502
- fi
503
- else:: pcode_x[Incr pcode_int][1]:=a; pcode_x[pcode_int][2]:=b; pcode_cnt[pcode_int]:=2;
504
- fi
505
- ef (numeric a)and(pair b)::
506
- if a>=pcode_int_start::
507
- pcode_x[a][Incr pcode_cnt[a]]:=xpart b; pcode_y[a][pcode_cnt[a]]:=ypart b;
508
- ef a>=pcode_emb_start::
509
- pcode_x[Incr pcode_int][1]:=a;
510
- pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2;
511
- else::
512
- pcode_x[Incr pcode_int][1]:=_numeric; pcode_y[pcode_int][1]:=a;
513
- pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2;
514
- fi
515
- ef (pair a)and(numeric b)::
516
- pcode_x[Incr pcode_int][1]:=xpart a; pcode_y[pcode_int][1]:=ypart a;
517
- if b>=pcode_emb_start:: pcode_x[pcode_int][2]:=b;
518
- else:: pcode_x[pcode_int][2]:=_numeric; pcode_y[pcode_int][2]:=b;
519
- fi
520
- pcode_cnt[pcode_int]:=2;
521
- ef (pair a)and(pair b)::
522
- pcode_x[Incr pcode_int][1]:=xpart a; pcode_y[pcode_int][1]:=ypart a;
523
- pcode_x[pcode_int][2]:=xpart b; pcode_y[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2;
524
- fi
525
- pcode_int
526
- enddef;
527
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
528
- def fuse_ring(expr a,b) =
529
- CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) for i==1 upto b-2:: MB(360 DIV b) endfor
530
- CP(_set_len,_end) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
531
- enddef;
532
- %-------------------------------------------------------------------------------------------------
533
- def fuse_ring_bonds(expr s,e,b,c) =
534
- CP(_jp_bond,s) CP(_rot_ang,180)
535
- if b==6:: CP(_set_len,1) for i==1 upto c-1:: MB(60) endfor
536
- ef b==5:: if c==2:: CP(_set_len,1.25) MB(80) ef c==3:: CP(_set_len,1.1) MB(78) MB(72) fi
537
- ef b==4:: CP(_set_len,1.225) MB(105) fi
538
- CP(_set_len,_end) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi
539
- enddef;
540
- %-------------------------------------------------------------------------------------------------
541
- def fuse_ring_size(expr a,b,c) =
542
- CP(_jp_bond,a) CP(_rot_ang,180) CP(_set_len,c)
543
- if b==5:: MB(72-((10c-9) MUL 1.5)) MB(63+10c) MB(63+10c)
544
- ef b==6:: MB(68-10c) for i==1 upto 3:: MB(60+(5c-4)) endfor fi
545
- CP(_set_len,_end) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
546
- enddef;
547
- %=================================================================================================
548
- vardef set_bond(expr a,b) =
549
- pcode_cnt[Incr pcode_int]:=0;
550
- if numeric b::
551
- if (b>=si)and(b<=bd_)::
552
- if a>=pcode_int_start::
553
- for i==1 upto pcode_cnt[a]::
554
- if pcode_x[a][i]==_numeric:: CP(_set_adrB,pcode_y[a][i]) CP(_set_line,b)
555
- elseif pcode_x[a][i]==_numeric_inv::
556
- if b==dl:: CP(_set_adrB,pcode_y[a][i]) CP(_set_line,dr)
557
- ef b==dr:: CP(_set_adrB,pcode_y[a][i]) CP(_set_line,dl)
558
- fi
559
- fi
560
- endfor
561
- else:: CP(_set_adrB,a) CP(_set_line,b)
562
- fi
563
- ef (b>=?3)and(b<=Ph2)or(b>=pcode_int_start)::
564
- if numeric a::
565
- if a>=pcode_int_start::
566
- for i==1 upto pcode_cnt[a]::
567
- ay:=pcode_y[a][i];
568
- if pcode_x[a][i]==_numeric::
569
- if b==Ph1:: fuse_ring(ay,6) DL(-2) DL(-4)
570
- ef b==Ph2:: fuse_ring(ay,6) DL(-1) DL(-3) DL(-5)
571
- else:: fuse_ring(ay,b-?3+3) fi
572
- ef pcode_x[a][i]==_fuse_ext::
573
- if b==?6:: fuse_ring_bonds(param_e[ay][1],param_e[ay][2],6,6-param_e[ay][3])
574
- ef b==?5:: fuse_ring_bonds(param_e[ay][1],param_e[ay][2],5,5-param_e[ay][3])
575
- ef b==?4:: fuse_ring_bonds(param_e[ay][1],param_e[ay][2],4,2) fi
576
- fi
577
- endfor
578
- else::
579
- if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4)
580
- ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5)
581
- ef b>=pcode_int_start::
582
- if (pcode_x[b][1]==_chg_len)and(pcode_x[b][2]>=?5)and(pcode_x[b][2]<=?6)::
583
- fuse_ring_size(a,pcode_x[b][2]-?3+3,pcode_y[b][1]) fi
584
- else:: fuse_ring(a,b-?3+3)
585
- fi
586
- fi
587
- fi
588
- else:: message_error(block_cnt,6);
589
- fi
590
- elseif color b:: cntC:=cntC+1; color_list[cntC]:=b; CB(_set_colorB,cntC,a) fi
591
- pcode_int
592
- enddef;
593
- %-------------------------------------------------------------------------------------------------
594
- vardef set_atom(expr a,b)=
595
- pcode_cnt[Incr pcode_int]:=pcnt:=f_type:=0;
596
- if numeric b:: if (b>=?)and(b<=?dm):: bx:=pcode_x[b][1]; by:=pcode_y[b][1]; f_type:=1; fi
597
- ef pair b:: bx:=xpart(b); by:=ypart(b); f_type:=1;
598
- ef color b:: f_type:=2;
599
- fi
600
- if f_type==0::
601
- if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a)
602
- ef b==NH:: CA(_chg_atom,N,a) if f_expand==0:: CP(_tmp_line,nl) fi
603
- CC(_group_s) CA(_group_si,H,a) CC(_group_e)
604
- ef b==N?:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
605
- ef b==N?2:: CA(_chg_atom,N,a) CC(_group_s) CA(_group_si,!,a) CC(_group_e)
606
- ef b==?O:: CC(_group_s) CA(_group_dm,O,a) CC(_group_e)
607
- ef b==?NH:: CC(_group_s) CA(_group_dm,NH,a) CC(_group_e)
608
- ef b==??:: CP(_tmp_rot, 35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
609
- CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
610
- ef b==n_:: CC(_group_s) CP(_set_add,MIS) CP(_chg_add,a) CC(_group_e)
611
- ef b==p_:: CC(_group_s) CP(_set_add,PLS) CP(_chg_add,a) CC(_group_e)
612
- ef b==_nop:: message_error(block_cnt,6);
613
- fi
614
- ef f_type==1::
615
- if a>=pcode_emb_start::
616
- CC(_group_s)
617
- for i==1 upto pcode_cnt[a]::
618
- if pcode_x[a][i]==_numeric:: CP(_set_adrA,pcode_y[a][i]) CP(bx,by)
619
- ef pcode_x[a][i]==_numeric_inv::
620
- if bx==_group_wf:: CP(_set_adrA,pcode_y[a][i]) CP(_group_zf,by)
621
- ef bx==_group_zf:: CP(_set_adrA,pcode_y[a][i]) CP(_group_wf,by)
622
- fi
623
- else:: CP(pcode_x[a][i],pcode_y[a][i])
624
- fi
625
- endfor
626
- CC(_group_e)
627
- else:: CC(_group_s) CA(bx,by,a) CC(_group_e)
628
- fi
629
- ef f_type==2:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a)
630
- fi
631
- pcode_cnt[pcode_int]:=pcode_cnt[pcode_int]; pcode_int
632
- enddef;
633
- %-------------------------------------------------------------------------------------------------
634
- def pcode_add(expr x,y)= pcode_x[pcode_int][Incr pcode_cnt[pcode_int]]:=x;
635
- pcode_y[pcode_int][pcode_cnt[pcode_int]]:=y;
636
- enddef;
637
- %-------------------------------------------------------------------------------------------------
638
- def pcode_add_adress(expr x,y,n,c)=
639
- if n>=pcode_emb_start::
640
- for i==1 upto pcode_cnt[n]::
641
- if pcode_x[n][i]==_numeric:: pcode_add(c,pcode_y[n][i]) pcode_add(x,y)
642
- else:: pcode_add(pcode_x[n][i],pcode_y[n][i])
643
- fi
644
- endfor
645
- else:: pcode_add(c,n) pcode_add(x,y)
646
- fi
647
- enddef;
648
- %-------------------------------------------------------------------------------------------------
649
- def pcode_add_adrA(expr x,y,n)= pcode_add_adress(x,y,n,_set_adrA) enddef;
650
- def pcode_add_adrB(expr x,y,n)= pcode_add_adress(x,y,n,_set_adrB) enddef;
651
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
652
- def ext_setup=
653
- pickup pencircle scaled ext_defaultline;
654
- dotlabeldiam:=3; labeloffset:=3; em:=defaultscale*defaultsize; defaultfont:=mpfont;
655
- let # = scaled; let << = rotated; let => = shifted; __ = (1,0); An:=cntA; Bn:=cntB;
656
- primarydef a /* b = point b of a enddef;
657
- enddef;
658
- %-------------------------------------------------------------------------------------------------
659
- def add_to_molecule(text t)=
660
- begingroup
661
- save w,h,n,l,p,am,aw,A,B,An,Bn,plus,minus,lonepair,__,#,=>,<<,/*;
662
- numeric A[]dir,B[]up,A[]ang,B[]ang;
663
- pair __,p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,B[]up,B[]left,B[]right,B[]down;
664
- path B[];
665
- def plus = circled_plus_add enddef; def minus = circled_minus_add enddef;
666
- def lonepair = lone_pair_add enddef;
667
- ext_setup;
668
- w:=mol_wd; h:=mol_ht; l:=blen; aw:=atom_wd; p0:=(minX,minY);
669
- lonepairdiam:=0.3aw; lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2;
670
- for i=1 upto cntA:
671
- A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]);
672
- A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180);
673
- endfor
674
- for i=1 upto cntB:
675
- 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;
676
- B[i]ang:=angB[i]; B[i]up:=dir(angB[i]);
677
- B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90);
678
- endfor
679
- t addto mol_pic[cntM] also currentpicture; clearit;
680
- endgroup;
681
- enddef;
682
- %-------------------------------------------------------------------------------------------------
683
- def ext_to_fig(text t)=
684
- begingroup
685
- save w,h,An,Bn,wd,ht,n,p,am,aw,__,#,<<,=>,/*;
686
- pair __,p[];
687
- ext_setup;
688
- w:=xpart(fsize); h:=ypart(fsize);
689
- w0:=w-2xpart(fmargin); h0:=h-2ypart(fmargin); p0:=fmargin; aw:=atom_wd; n:=cntM;
690
- for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
691
- t addto mol_pic[0] also currentpicture; clearit; f_ext:=1;
692
- endgroup;
693
- enddef;
694
- %-------------------------------------------------------------------------------------------------
695
- vardef circled_plus_add= nA:=circlediam; nB:=circlepen;
696
- image(draw fullcircle scaled nA wpcs nB;
697
- draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;)
698
- enddef;
699
- %-------------------------------------------------------------------------------------------------
700
- vardef circled_minus_add= nA:=circlediam; nB:=circlepen;
701
- image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;)
702
- enddef;
703
- %-------------------------------------------------------------------------------------------------
704
- vardef lone_pair_add expr n=
705
- image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;)
706
- enddef;
707
- %=================================================================================================
708
- def drawm(expr s)=
709
- begingroup
710
- save temp_strA,temp_cntB,f_bra,f_term,f_at,f_lineT,f_rotT,f_lenT,f_envT,angL,cpos,tpos,factor,
711
- m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA,markA,markB,saveA,saveB,
712
- lenC,lenL,lenT,lineT,angT,rotT,envT,envB,posBs,posBe,group_cnt,group_parts,group_line,
713
- group_len,group_env,group_rot,colorA,colorB,save_lenL,save_lenT,
714
- aW,aH,fW,fH,hW,hW,hH,qH,fP,hP,ww,aw,ap,am,Ls,Le,pA,zA,zL;
715
- numeric group_adr[],group_line[],group_len[],group_env[],group_rot[],group_parts[],group_lenL[],
716
- colorA[],colorB[];
717
- pair cpos,tpos,raise_pos,posBs,posBe,pA,Ls,Le;
718
- path frameA[],zA,zL;
719
- %-----------------------------------------------------------------------------------------------
720
- if f_expand=1: lenC:=1; else: lenC:=-ratio_chain_ring; fi
721
- cntA:=cntB:=cntC:=group_num:=0; str_tbl[0]:="C"; str_cnt:=2000; save_lenL:=save_lenT:=lenC;
722
- %-----------------------------------------------------------------------------------------------
723
- fig_wd:=xpart(fsize); fig_ht:=ypart(fsize);
724
- %===============================================================================================
725
- read_mcf_string(s);
726
- proc_bond_atom(1);
727
- backboneA:=cntA; backboneB:=cntB;
728
- if (group_num>0)and(not scan_bit(sw_omit,Group)): expand_group(1); fi
729
- %-scaling---------------------------------------------------------------------------------------
730
- if blength>1: blen:=blength; proc_size_setup; proc_skeleton; proc_scaling;
731
- elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton; proc_scaling;
732
- else:
733
- blen:=3mm;
734
- proc_size_setup;
735
- if xpart(msize)<1: m_wd:=fig_wd*xpart(msize); else: m_wd:=fig_wd; fi
736
- if ypart(msize)<1: m_ht:=fig_ht*ypart(msize); else: m_ht:=fig_ht; fi
737
- for i=1 upto 6:
738
- proc_skeleton; proc_scaling;
739
- if (mol_ht/mol_wd)>(m_ht/m_wd):
740
- if ypart(msize)>1: factor:=ypart(msize)/mol_ht;
741
- else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht;
742
- fi
743
- else:
744
- if xpart(msize)>1: factor:=xpart(msize)/mol_wd;
745
- else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd;
746
- fi
747
- fi
748
- exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
749
- endfor
750
- if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton; proc_scaling; fi
751
- fi
752
- %-----------------------------------------------------------------------------------------------
753
- for i=1 upto cntA:
754
- if addA[i]<>0:
755
- tempc:=char(addA[i]);
756
- if tempc="+": chargeA[i]:=1; ef tempc="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
757
- else: chargeA[i]:=0;
758
- fi
759
- endfor
760
- %===============================================================================================
761
- if scan_bit(sw_output,Fig):
762
- %-draw atom-----------------------------------------------------------------------------------
763
- if sw_numbering=0: for i=1 upto cntA: if strA[i]<>0: draw_atom(i); fi endfor fi
764
- %-draw add to atom----------------------------------------------------------------------------
765
- if (not scan_bit(sw_numbering,Atom))and(not scan_bit(sw_numbering,Bond)):
766
- for i=1 upto cntA:
767
- if addA[i]<>0: draw_char(char(addA[i]),sfrt(posA[i],atom_wd,angX[i]+add_rot[i])); fi
768
- endfor
769
- fi
770
- %-draw bond-----------------------------------------------------------------------------------
771
- for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
772
- for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i); fi endfor
773
- %-atom numbering------------------------------------------------------------------------------
774
- if scan_bit(sw_numbering,Atom):
775
- if scan_bit(sw_numbering,All): numbering_end:=cntA; else: numbering_end:=backboneA; fi
776
- for i=1 upto numbering_end:
777
- defaultscale:=.2blen/defaultsize; nH:=1.2defaultsize*defaultscale;
778
- if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
779
- erase fill fullcircle xscaled 1.1nW yscaled 1.1nH shifted posA[i] wpcs 0.1;
780
- draw fullcircle xscaled 1.1nW yscaled 1.1nH shifted posA[i] wpcs 0.1;
781
- if numberfont="draw": draw_number(i,posA[i]); else: label(decimal(i),posA[i]); fi
782
- endfor
783
- fi
784
- %-bond numbering------------------------------------------------------------------------------
785
- if scan_bit(sw_numbering,Bond):
786
- if scan_bit(sw_numbering,All): numbering_end:=cntB; else: numbering_end:=backboneB; fi
787
- for i=1 upto numbering_end:
788
- defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
789
- if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
790
- nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]];
791
- erase fill unitsquare xscaled nW yscaled 1.05nH shifted (tpos-(nW/2,1.05nH/2));
792
- draw unitsquare xscaled nW yscaled 1.05nH shifted (tpos-(nW/2,1.05nH/2)) wpcs 0.1;
793
- if numberfont="draw": draw_number(i,tpos); else: label(decimal(i),tpos); fi
794
- endfor
795
- fi
796
- %---------------------------------------------------------------------------------------------
797
- if xpart(mposition)>1: nX:=xpart(mposition)-minX;
798
- else: nX:=xpart(fmargin)-minX+(fig_wd-mol_wd-2xpart(fmargin))*xpart(mposition); fi
799
- if ypart(mposition)>1: nY:=ypart(mposition)-minY;
800
- else: nY:=ypart(fmargin)-minY+(fig_ht-mol_ht-2ypart(fmargin))*ypart(mposition); fi
801
- posM[0][incr cntM]:=(nX,nY); posM1[cntM]:=(minX+nX,minY+nY); posM2[cntM]:=(maxX+nX,maxY+nY);
802
- wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht;
803
- mol_pic[cntM]:=currentpicture;
804
- clearit;
805
- fi
806
- proc_calc(0);
807
- endgroup;
808
- enddef;
809
- %-------------------------------------------------------------------------------------------------
810
- def add_group(expr a,y)=
811
- group_adr[incr group_num]:=a;
812
- if lenL<>lenC: if lenL>=0: group_len[group_num]:=group_lenL[group_num]:=-lenL;
813
- else: group_len[group_num]:=group_lenL[group_num]:=lenL;
814
- fi
815
- else: group_len[group_num]:=lenT; group_lenL[group_num]:=lenC;
816
- fi
817
- group_line[group_num]:=lineT; group_env[group_num]:=envT;
818
- group_rot[group_num]:=rotT; group_parts[group_num]:=y;
819
- if f_lineT=0: lineT:=si; fi
820
- if f_lenT=0: lenT:=lenC; fi
821
- if f_rotT=0: rotT:=0; fi
822
- if f_envT=0: envT:=hz; fi
823
- enddef;
824
- %-------------------------------------------------------------------------------------------------
825
- def expand_group(expr n)=
826
- save_group_num:=group_num; save_mcode_cnt:=mcode_cnt;
827
- for i=n upto group_num:
828
- put_group(_jp_absA,group_adr[i]) put_group(_com,_mark)
829
- if group_line[i]<>si:
830
- if group_line[i]=nl: put_group(_tmp_len,_size_atom) put_group(_adj_ang,0) fi
831
- put_group(_tmp_line,group_line[i])
832
- fi
833
- if (group_len[i]<>lenC)and(group_line[i]<>nl): put_group(_tmp_len,group_len[i]) fi
834
- if group_env[i]<>hz: put_group(_chg_env,group_env[i]) fi
835
- put_group(_mk_bond,group_rot[i])
836
- if group_parts[i]<>NO_ATOM:
837
- if group_lenL[i]<>lenC: put_group(_set_len,group_lenL[i]) fi
838
- for j=1 upto pcode_cnt[group_parts[i]]:
839
- if pcode_x[group_parts[i]][j]>=pcode_emb_start: expand_pcode(pcode_x[group_parts[i]][j])
840
- else: put_group(pcode_x[group_parts[i]][j],pcode_y[group_parts[i]][j])
841
- fi
842
- endfor
843
- fi
844
- put_group(_chg_env,hz) put_group(_com,_term) put_group(_com,_rest) put_group(_set_len,_end)
845
- endfor
846
- proc_bond_atom(save_mcode_cnt+1);
847
- if group_num>save_group_num: expand_group(save_group_num+1); fi
848
- enddef;
849
- %-------------------------------------------------------------------------------------------------
850
- def put_group(expr x,y)=
851
- mcode_x[incr mcode_cnt]:=x; mcode_y[mcode_cnt]:=y; mcode_b[mcode_cnt]:=0;
852
- enddef;
853
- %=================================================================================================
854
- def draw_frame(expr o,p,n)=
855
- draw ((0,0)--(xpart p,0)--p--(0,ypart p)--cycle) shifted o withpen pensquare scaled n; enddef;
856
- %-------------------------------------------------------------------------------------------------
857
- def draw_corner(expr p,n)=
858
- draw (0,0) wpcs n; draw(xpart p,0) wpcs n; draw p wpcs n; draw(0,ypart p) wpcs n; enddef;
859
- %-------------------------------------------------------------------------------------------------
860
- def proc_size_setup=
861
- atom_wd:= blen*ratio_atom_bond+offset_atom;
862
- wedge_wd:= blen*ratio_wedge_bond+offset_wedge;
863
- hash_gap:= blen*ratio_hashgap_bond+offset_hash_gap;
864
- bondgap:= blen*ratio_bondgap_bond+offset_bond_gap;
865
- bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness;
866
- enddef;
867
- %-------------------------------------------------------------------------------------------------
868
- def proc_scaling=
869
- minX:=minY:=4095; maxX:=maxY:=-4095;
870
- for i=1 upto cntA:
871
- nX:=xpart(posA[i]); nY:=ypart(posA[i]);
872
- if strA[i]<>0:
873
- nU:=nD:=nP:=nL:=nR:=0;
874
- for j=1 upto length(str_tbl[strA[i]]):
875
- tempc:=substring(j-1,j) of str_tbl[strA[i]];
876
- if tempc="^": nU:=.5atom_wd; ef tempc="_": nD:=.5atom_wd;
877
- ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)];
878
- fi
879
- endfor
880
- if (angX[i]<=90)or(angX[i]>=270): nR:=nP; else: nL:=nP; fi
881
- if (nX-nL+.5atom_wd)<minX: minX:=nX-nL+.5atom_wd; fi
882
- if (nX+nR-.5atom_wd)>maxX: maxX:=nX+nR-.5atom_wd; fi
883
- if (nY-nD-.5atom_wd)<minY: minY:=nY-nD-.5atom_wd; fi
884
- if (nY+nU+.5atom_wd)>maxY: maxY:=nY+nU+.5atom_wd; fi
885
- else: if nX<minX: minX:=nX; fi if nX>maxX: maxX:=nX; fi
886
- if nY<minY: minY:=nY; fi if nY>maxY: maxY:=nY; fi
887
- fi
888
- endfor
889
- mol_wd:=maxX-minX; mol_ht:=maxY-minY;
890
- enddef;
891
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
892
- def proc_bond_atom(expr n)=
893
- f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=temp_strA:=f_at:=0;
894
- addAT:=markA:=markB:=saveA:=saveB:=sB[0]:=0; eB[0]:=1;
895
- lenL:=lenT:=lenC; lineT:=si; envB:=envT:=hz;
896
- %-----------------------------------------------------------------------------------------------
897
- for i=n upto mcode_cnt: pX:=mcode_x[i]; pY:=mcode_y[i]; pB:=mcode_b[i];
898
- if pX=_mk_bond: if (pY=0)and(rotT<>0): rotT:=0; fi add_atom(0);
899
- ef pX=_set_adrA: adrT:=getA(pY);
900
- ef pX=_set_adrB: adrT:=getB(pY);
901
- ef pX=_com: if pY=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
902
- ef pY=_rest: markA:=saveA; markB:=saveB;
903
- ef pY=_moff: markA:=markB:=0;
904
- ef pY=_term: termA;
905
- ef pY=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
906
- if lenT<>lenC: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
907
- ef pY=_group_e: f_at:=f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=0;
908
- lineT:=si; lenT:=lenC; envT:=hz;
909
- fi
910
- ef pX=_set_atom: temp_strA:=pY;
911
- ef pX=_group_si: if f_at=1: if checkA(adrT): add_group(adrT,pY); fi
912
- else: add_group(cntA+1,pY); fi
913
- ef pX=_group_dm: if f_at=1: if checkA(adrT): lineT:=dm; add_group(adrT,pY); fi
914
- else: lineT:=dm; add_group(cntA+1,pY); fi
915
- ef pX=_group_wf: if f_at=1: if checkA(adrT): lineT:=wf; add_group(adrT,pY); fi
916
- else: lineT:=wf; add_group(cntA+1,pY); fi
917
- ef pX=_group_zf: if f_at=1: if checkA(adrT): lineT:=zf; add_group(adrT,pY); fi
918
- else: lineT:=zf; add_group(cntA+1,pY); fi
919
- ef pX=_jp_bond: nB:=getB(pY); nB:=checkBn(nB); termA; sB[cntB+1]:=sB[nB]; f_bra:=1;
920
- ef pX=_jp_atom: nA:=getA(pY); nA:=checkAn(nA); termA; sB[cntB+1]:=nA; f_bra:=1;
921
- ef pX=_jp_absA: sB[cntB+1]:=pY; f_bra:=1; temp_cntB:=cntB;
922
- ef pX=_chg_atom: if checkA(adrT): strA[adrT]:=pcode_y[pY][1]; fi
923
- ef pX=_tmp_len: lenT:=pY;
924
- ef pX=_set_len: if pY=_end: lenL:=save_lenT;
925
- else: save_lenT:=lenL;
926
- if pY=_ring: if lenL<0: lenL:=1; fi else: lenL:=pY; fi
927
- fi
928
- ef pX=_chg_len: if pY=_end: lenL:=save_lenL; else: save_lenL:=lenL; lenL:=pY; fi
929
- ef pX=_get_len: nB:=getB(pY); nB:=checkBn(nB); save_lenT:=lenL; lenL:=lenB[nB];
930
- ef pX=_set_line: if checkB(adrT): lineB[adrT]:=pY; fi
931
- ef pX=_tmp_line: lineT:=pY;
932
- ef pX=_tmp_rot: rotT:=pY;
933
- ef pX=_cyc: nA:=getA(pY); nA:=checkAn(nA); add_atom(nA);
934
- ef pX=_cyc_eB: nB:=getB(pY); nB:=checkBn(nB); add_atom(eB[nB]);
935
- ef pX=_cyc_sB: nB:=getB(pY); nB:=checkBn(nB); add_atom(sB[nB]);
936
- ef pX=_chg_env: envB:=pY;
937
- ef pX=_tmp_env: envT:=pY;
938
- ef pX=_set_colorA: if checkA(adrT): colorA[adrT]:=pY; fi
939
- ef pX=_set_colorB: if checkB(adrT): colorB[adrT]:=pY; fi
940
- ef pX=_set_add: addAT:=pY;
941
- ef pX=_chg_add: nA:=getA(pY); nA:=checkAn(nA);
942
- addA[nA]:=addAT; addAT:=0; if rotT<>0: add_rot[nA]:=rotT; fi
943
- else:
944
- fi
945
- endfor
946
- enddef;
947
- %-------------------------------------------------------------------------------------------------
948
- def add_atom(expr n)=
949
- lineB[incr cntB]:=lineT; lineT:=si;
950
- if lenT=lenC: lenB[cntB]:=lenL; else: lenB[cntB]:=lenT; lenT:=lenC; fi
951
- if f_bra=0: strA[incr cntA]:=temp_strA; sB[cntB]:=cntA;
952
- addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0;
953
- if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
954
- else: f_bra:=0;
955
- fi
956
- if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
957
- enddef;
958
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
959
- def proc_skeleton=
960
- markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=angA[0]:=angB[0]:=angX[0]:=0;
961
- lineT:=si; envT:=envB:=hz; angT:=mangle; posA[0]:=posBs:=posBe:=(0,0);
962
- %-----------------------------------------------------------------------------------------------
963
- for i=1 upto mcode_cnt:
964
- pX:=mcode_x[i]; pY:=mcode_y[i]; pB:=mcode_b[i];
965
- if pX=_mk_bond: if (pY=0)and(rotT<>0):pY:=rotT; rotT:=0; fi add_bond(pY,1);
966
- ef pX=_com: if pY=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
967
- ef pY=_rest: markA:=saveA; markB:=saveB;
968
- ef pY=_moff: markA:=markB:=0; ef pY=_term: termB;
969
- fi
970
- ef pX=_jp_bond: adrT:=getB(pY); adrT:=checkBn(adrT);
971
- termB; posBs:=posA[sB[adrT]]; angT:=angB[adrT]; f_bra:=1; rotT:=0;
972
- ef pX=_jp_atom: adrT:=getA(pY); adrT:=checkAn(adrT);
973
- termB; posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
974
- ef pX=_jp_absA: adrT:=pY; posBs:=posA[adrT]; angT:=angX[adrT];
975
- f_bra:=1; rotT:=0; temp_cntB:=cntB;
976
- ef pX=_adj_ang: angT:=adjust_ang(angT);
977
- ef pX=_rot_ang: if pY>-3700: angT:=(angT+pY) mod 360; else: angT:=(pY+4095) mod 360; fi
978
- ef pX=_tmp_rot: rotT:=pY;
979
- ef pX=_chg_env: envB:=pY;
980
- ef pX=_tmp_env: envT:=pY;
981
- ef pX=_cyc: nA:=getA(pY); nA:=checkAn(nA); add_bond(angle(posA[nA]-posBs)-angT,0);
982
- ef pX=_cyc_sB: nA:=getB(pY); nA:=checkBn(nA); add_bond(angle(posA[sB[nA]]-posBs)-angT,0);
983
- ef pX=_cyc_eB: nA:=getB(pY); nA:=checkBn(nA); add_bond(angle(posA[eB[nA]]-posBs)-angT,0);
984
- else:
985
- fi
986
- endfor
987
- enddef;
988
- %-------------------------------------------------------------------------------------------------
989
- def add_bond(expr n,f)=
990
- if n=_auto_ang: nA:=arrange_ang(angT mod 360); else: nA:=n; fi
991
- if f_bra=0:
992
- adrT:=incr cntA; posA[cntA]:=posBs; angA[cntA]:=angT;
993
- angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
994
- else: f_bra:=0; fi
995
- cntB:=cntB+1;
996
- if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi
997
- if f=1:
998
- if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,1.1atom_wd,angT);
999
- else:
1000
- nA:=lenB[cntB]; if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
1001
- posBe:=sfrt(posBs,nA*blen+nB,angT);
1002
- fi
1003
- posA[cntA+1]:=posBe; f_term:=0;
1004
- else: f_term:=1;
1005
- fi
1006
- posBs:=posBe;
1007
- enddef;
1008
- %-------------------------------------------------------------------------------------------------
1009
- vardef arrange_ang(expr n)=
1010
- if f_bra=1: 0
1011
- else:
1012
- if cntB=0: angT:=(angT-180) mod 360; 180
1013
- else: if envB>=pcode_emb_start: pcode_y[envB][cntB-temp_cntB]
1014
- else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
1015
- ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
1016
- ef abs(envB)<=180: envB fi fi fi
1017
- fi
1018
- enddef;
1019
- %-------------------------------------------------------------------------------------------------
1020
- vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef;
1021
- %=================================================================================================
1022
- vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef;
1023
- vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi enddef;
1024
- vardef checkA(expr n)=
1025
- bA:=(n<=(cntA+iif(f_term=0,1,0)))and(n>=1)and(n mod 1=0); if not bA: message_error(pB,4) fi bA
1026
- enddef;
1027
- vardef checkB(expr n)=
1028
- bA:=(n<=cntB)and(n>=1)and(n mod 1=0); if not bA: message_error(pB,5) fi bA
1029
- enddef;
1030
- vardef checkAn(expr n)= if checkA(n): n else: 1 fi enddef;
1031
- vardef checkBn(expr n)= if checkB(n): n else: 1 fi enddef;
1032
- %-------------------------------------------------------------------------------------------------
1033
- def termA=
1034
- if f_term=0: if f_bra=0: strA[incr cntA]:=temp_strA; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
1035
- addAT:=temp_strA:=rotT:=0;
1036
- else: f_bra:=0; fi
1037
- f_term:=1;
1038
- fi
1039
- enddef;
1040
- %-------------------------------------------------------------------------------------------------
1041
- def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
1042
- %-------------------------------------------------------------------------------------------------
1043
- vardef glu_atom(expr n)=
1044
- if strA[n]<>0: nD:=angT mod 90; nC:=0.5atom_wd; nN:=(iif(nD<45,sind nD,cosd nD)*nC)+++nC; nN
1045
- else: 0
1046
- fi
1047
- enddef;
1048
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1049
- def draw_atom(expr n)=
1050
- if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi
1051
- atoms:=str_tbl[strA[n]]; slen:=length(atoms); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
1052
- if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi
1053
- for i=1 upto slen:
1054
- if nC=0: tempc:=substring(i-1,i) of atoms;
1055
- if (sdir=-1)and(tempc="{"):
1056
- nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif substring(j,j+1) of atoms="}"; endfor
1057
- fi
1058
- else: nC:=nC-1; tempc:=substring(nD+nC-1,nD+nC) of atoms;
1059
- fi
1060
- if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0));
1061
- ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0));
1062
- ef (tempc<>"{")and(tempc<>"}"):
1063
- nS:=nS+1; char_wd:=atom_wd*tbl_char_wd[ASCII(tempc)]; char_ht:=atom_wd;
1064
- if nS=1: if (sdir=-1)and(char_wd<atom_wd): tpos:=tpos+((atom_wd-char_wd)/2,0); fi
1065
- else: tpos:=tpos+(.5char_wd*sdir,0); fi
1066
- tcol:=colorA[n]; f_col:=0;
1067
- if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1; fi fi
1068
- if atomfont="draw": draw_char(tempc,tpos+raise_pos); else: label(tempc,tpos+raise_pos); fi
1069
- if f_col=1: drawoptions(); fi
1070
- tpos:=tpos+(.5char_wd*sdir,0);
1071
- fi
1072
- endfor
1073
- nA:=0.56atom_wd; nB:=0.06atom_wd;
1074
- if sdir=1: frameA[n]:=posA[n]-(nA,nA)--tpos+(nB,-nA)--tpos+(nB,nA)--posA[n]+(-nA,nA)--cycle;
1075
- else: frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle;
1076
- fi
1077
- if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi
1078
- enddef;
1079
- %-------------------------------------------------------------------------------------------------
1080
- def draw_number(expr n,p)=
1081
- begingroup
1082
- save atom_wd,bond_pen_wd,slen,spos;
1083
- pair spos;
1084
- atom_wd:=.18blen; bond_pen_wd:=.012blen; temps:=decimal(n); slen:=length(temps); spos:=p;
1085
- for i=1 upto slen:
1086
- if i=1: spos:=spos-(slen*.35atom_wd-.35atom_wd,0); else: spos:=spos+(0.73atom_wd,0); fi
1087
- draw_char(substring(i-1,i) of temps,spos);
1088
- endfor
1089
- endgroup
1090
- enddef;
1091
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1092
- def draw_bond(expr n)=
1093
- nL:=lineB[n]; angL:=angB[n]; nS:=sB[n]; nE:=eB[n]; f_col:=0;
1094
- tcol:=colorB[n]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=angL+90; am:=angL-90; aw:=atom_wd;
1095
- %-----------------------------------------------------------------------------------------------
1096
- if (strA[nS]=0)and(strA[nE]=0)or(sw_numbering>=1):
1097
- Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
1098
- ef strA[nS]=0: Ls:=posA[nS]; Le:=zL ISP frameA[nE]; pA:=(.15,1);
1099
- ef strA[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE]; pA:=(0,.85);
1100
- else: Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1);
1101
- fi
1102
- zA:=Ls--Le; lenL:=length(Le-Ls);
1103
- %-----------------------------------------------------------------------------------------------
1104
- if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1;fi fi
1105
- pickup pencircle scaled bond_pen_wd;
1106
- if (nL=si)or(scan_bit(sw_omit,Bond)): draw zA;
1107
- ef nL=dl: draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
1108
- ef nL=dr: draw zA; draw sfrt(subpath pA of zA,bondgap,am);
1109
- ef nL=dm: draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
1110
- ef nL=db: nA:=iif(((angL-angX[nS]) mod 360)<=180,ap,am);
1111
- draw zA; draw sfrt(subpath pA of zA,bondgap,nA);
1112
- ef nL=wf: fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle;
1113
- ef nL=zf: wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am));
1114
- ef nL=nl:
1115
- ef nL=wb: fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle;
1116
- ef nL=tm: draw zA; draw sfrt(zA,bondgap,ap); draw sfrt(zA,bondgap,am);
1117
- ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap;
1118
- ef nL=bz: bz_put(sfrt(Ls,ww,ap),sfrt(Le,ww,ap),sfrt(Ls,ww,am),sfrt(Le,ww,am));
1119
- ef nL=zb: wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap));
1120
- ef nL=dt: for i=0 step .75hash_gap/lenL until 1: drawdot i[Ls,Le] wpcs 2bond_pen_wd; endfor
1121
- ef nL=wv: nA:=.4bondgap; nB:=round(lenL/nA);
1122
- draw Ls for i=1 upto nB: ..controls(point (i-.5)/nB of sfrt(zA,nA,iif(odd i,ap,am)))
1123
- ..point i/nB of zA endfor
1124
- ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww;
1125
- ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww;
1126
- ef nL=bd_r: draw zA wpcs .65bondgap;
1127
- ef nL=vf: draw zA;draw sfrt(Le,bondgap,angL-150)--Le--sfrt(Le,bondgap,angL+150);
1128
- ef nL=vb: draw zA;draw sfrt(Ls,bondgap,angL-30)--Ls--sfrt(Ls,bondgap,angL+30);
1129
- ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA;
1130
- ef nL=dl_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap;
1131
- draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
1132
- ef nL=dr_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap;
1133
- draw zA; draw sfrt(subpath pA of zA,bondgap,am);
1134
- ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap;
1135
- draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
1136
- ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
1137
- erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
1138
- fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle;
1139
- ef nL=wb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
1140
- erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
1141
- fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle;
1142
- ef nL=zf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
1143
- erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap;
1144
- erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
1145
- wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am));
1146
- ef nL=zb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
1147
- erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap;
1148
- erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
1149
- wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap));
1150
- ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap;
1151
- draw zA withpen penrazor rotated ap scaled bondgap;
1152
- %-- bond type for glycan ----------------------------------------------------------------------
1153
- ef nL=arc_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0);
1154
- ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le;
1155
- ef nL=arc_lbr: draw posA[nS]+(0,iif(strA[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw)
1156
- ..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw)
1157
- --posA[nE]+(0,iif(strA[nE]=0,0,-.6aw));
1158
- ef nL=arc_ltr: draw posA[nS]+(0,iif(strA[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
1159
- ..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw)
1160
- --posA[nE]+(0,iif(strA[nE]=0,0,.6aw));
1161
- fi
1162
- if f_col=1: drawoptions(); fi
1163
- enddef;
1164
- %------------------------------------------------------------------------------------------------
1165
- def wz_put(expr a,b,c)=
1166
- nB:=round(lenL/hash_gap);
1167
- for i=1 upto nB:
1168
- nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi
1169
- fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle;
1170
- endfor
1171
- enddef;
1172
- %------------------------------------------------------------------------------------------------
1173
- def bz_put(expr a,b,c,d)=
1174
- nB:=round(lenL/hash_gap);
1175
- for i=0 upto nB-1:
1176
- nA:=i/nB; nD:=nA+ratio_hash_black/nB;
1177
- fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle;
1178
- endfor
1179
- enddef;
1180
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1181
- def char_size_set(expr w,h)(expr s)=
1182
- for j=1 upto length(s):
1183
- nA:=ASCII(substring(j-1,j) of s); tbl_char_wd[nA]:=w; tbl_char_ht[nA]:=h;
1184
- endfor
1185
- enddef;
1186
- %-------------------------------------------------------------------------------------------------
1187
- char_size_set( 1, 1)("CGHMNOQW");
1188
- char_size_set( 0.9, 1)("ABDFIJKPRSTUVXY");
1189
- char_size_set( 0.8, 1)("ELZ");
1190
- char_size_set( 0.7, 1)("0123456789nhtfg");
1191
- char_size_set( 0.7, 0.7)("-+");
1192
- char_size_set(0.45,0.95)("l");
1193
- char_size_set(0.75, 0.8)("opq");
1194
- char_size_set( 0.8, 0.8)("e");
1195
- char_size_set( 0.9, 0.8)("wm");
1196
- char_size_set( 0.7, 0.8)("abdcksuvrxyz");
1197
- char_size_set(0.35, 0.9)("i");
1198
- char_size_set( 0.5, 0.9)("j");
1199
- %-------------------------------------------------------------------------------------------------
1200
- def dw expr p = draw p shifted cpos enddef;
1201
- def dwv expr p = draw p withpen penrazor scaled fP shifted cpos enddef;
1202
- def dwvs(expr n) expr p = draw p withpen penrazor scaled (fP*n) shifted cpos enddef;
1203
- def dwh expr p = draw p withpen penrazor rotated 90 scaled fP shifted cpos enddef;
1204
- def cdw expr p = cutdraw p shifted cpos enddef;
1205
- %-------------------------------------------------------------------------------------------------
1206
- def Z_a=( 0,hP) enddef; def Z_b=(hP, 0) enddef; def Z_c=(hP,hP) enddef; def Z_d=(aW,hP) enddef;
1207
- def Z_e=(fW, 0) enddef; def Z_f=(hW,aH) enddef; def Z_g=(hW, 0) enddef; def Z_h=( 0,hH) enddef;
1208
- def Z_i=(hW,fW) enddef; def Z_j=( 0,qH) enddef; def Z_k=(aW,qH) enddef; def Z_l=(.75aW,0) enddef;
1209
- def Z_m=(hP,hH) enddef; def Z_n=(fW,fH) enddef; def Z_o=(fW,hH) enddef; def Z_p=(hW,aW) enddef;
1210
- def Z_q=( 0,fH) enddef; def Z_r=(hP,fH) enddef; def Z_s=(hW,fH) enddef; def Z_t=(fW,aH) enddef;
1211
- def Z_u=(aW,fH) enddef; def Z_v=(aW,hH) enddef; def Z_w=(hP,aH) enddef; def Z_x=(hW,hP) enddef;
1212
- def Z_y=(hW,hH) enddef; def Z_z=(fW,hP) enddef;
1213
- %-------------------------------------------------------------------------------------------------
1214
- def circ_O = Z_o..(.8aW,fH-qP)..tension 1.5..(.2aW,fH-qP)..Z_m..
1215
- (.2aW,1.5hP)..tension 1.5..(.8aW,1.5hP)..cycle enddef;
1216
- def circ_Oh = (hP,qH)..Z_x..(fW,qH)..Z_y..cycle enddef;
1217
- def circ_sOh = (hP,qH)..Z_x..(.98fW,qH)..Z_y..cycle enddef;
1218
- def circ_Oa = (hP,0.35aH)..Z_x..(fW,0.35aH)..(hW,.7aH)..cycle enddef;
1219
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1220
- def draw_char(expr s,p)=
1221
- aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom);
1222
- aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom);
1223
- cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom));
1224
- fP:=atom_wd*ratio_char_atom;
1225
- hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4;
1226
- %-----------------------------------------------------------------------------------------------
1227
- pickup pencircle scaled fP;
1228
- if s="C": cdw sbp(.05,.95)circ_O;
1229
- ef s="H": dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t;
1230
- ef s="O": dw circ_O;
1231
- ef s="N": dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0);
1232
- ef s="S": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
1233
- ef s="F": dwh Z_q--Z_u; dwh (.1hP,.48aH)--(fW-hP,.48aH); dwv Z_b--Z_r;
1234
- ef s="P": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
1235
- ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH);
1236
- ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z;
1237
- ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a;
1238
- ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.95)circ_sOh shifted (.2hP,hH-hP);
1239
- dwh (.3aW,hH)--(.7aW,hH);
1240
- ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP);
1241
- ef s="-": dwh Z_m--Z_o;
1242
- ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o;
1243
- ef s="A": dwvs(1.14)Z_b--Z_f--Z_e; dw .33[Z_b,Z_f]--.33[Z_e,Z_f];
1244
- ef s="B": dw Z_r--Z_s{right}..(.85fH,.75aH)..{left}Z_y--Z_m--Z_y{right}..(.9fH,qH)..
1245
- {left}Z_x--Z_c; dwv Z_b--Z_w;
1246
- ef s="D": dw Z_r--Z_s..Z_o..Z_x--Z_c; dwv Z_b--Z_w;
1247
- ef s="E": pickup pensquare scaled fP; dw Z_z--Z_c--Z_r--Z_n; dw Z_m--Z_o;
1248
- ef s="G": cdw sbp(.06,.97)circ_O; dwh bot Z_y-- bot Z_v;
1249
- ef s="J": cdw Z_m..(hP,.4aH){down}..{right}Z_x{right}..{up}(fW,.4aH)..Z_t;
1250
- ef s="K": cdw Z_b--Z_w; cdw .35[.45[Z_b,Z_w],Z_u]--Z_e; cdw .35[Z_b,Z_w]--Z_u;
1251
- ef s="L": dwh Z_d--Z_a; dwv Z_b--Z_w;
1252
- ef s="M": dwv Z_b--Z_w; dwvs(1.14)Z_w--Z_x--Z_t; dwv Z_t--Z_e;
1253
- ef s="Q": dw circ_O; dw (.6aW,.4aH)--Z_e;
1254
- ef s="R": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
1255
- cdw Z_e{up}..{left}(hW,.44aH);
1256
- ef s="T": dwh Z_q--Z_u; dwv .5[Z_q,Z_u]--Z_g;
1257
- ef s="U": cdw Z_w..Z_m{down}..{right}Z_x{right}..{up}Z_o..Z_t;
1258
- ef s="V": dwvs(1.2)Z_w--Z_g--Z_t;
1259
- ef s="W": dwvs(1.08)Z_w--(aW/4,0)--Z_f--Z_l--Z_t;
1260
- ef s="X": dwvs(1.4)Z_w..Z_e; dwvs(1.4) Z_b..Z_t;
1261
- ef s="Y": dwvs(1.2)Z_w--Z_y--Z_t; dwv Z_y--Z_g;
1262
- ef s="Z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
1263
- ef s="a": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_e--Z_t;
1264
- ef s="b": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_b--(hP,1.3aH)
1265
- ef s="c": cdw sbp(.06,.94)Z_o..Z_s..Z_m..Z_x..cycle;
1266
- ef s="d": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_e--(fW,1.3aH);
1267
- ef s="e": cdw sbp(0,.92)Z_o..Z_s..Z_m..Z_x..cycle; dw Z_o--Z_m;
1268
- ef s="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z_h--Z_v;
1269
- ef s="g": dw circ_Oa; dw sbp(0,.5)circ_Oh shifted (0,-.5fH); cdw (fW,.7aH)--(fW,-qH);
1270
- ef s="h": cdw Z_b..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z_e; dwv (hP,.3aH)--Z_w;
1271
- ef s="i": dwv Z_g--(hW,.7aH); ppcs 1.4fP; dw Z_s;
1272
- ef s="j": cdw (fW,.7aH)--Z_z..(aW/4,-.66fP)..Z_c; ppcs 1.4fP; dw Z_n;
1273
- ef s="k": dwv Z_b--(hP,1.3fH); cdw .5[Z_b,Z_w]--Z_e; cdw .5[Z_b,Z_w]--Z_u;
1274
- ef s="m": cdw Z_b..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z_g;
1275
- cdw (hW,.6aH){up}..(.7aW,fH)..{down}(fW,.6aH)..Z_e; dwv (hP,.3aH)--Z_w;
1276
- ef s="n": cdw Z_b{up}..(hW,.8fH)..{down}Z_o..Z_e; dwv Z_b--(hP,.8aH);
1277
- ef s="o": dw Z_x..Z_o..Z_s..Z_m..cycle;
1278
- ef s="p": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_w--(hP,-.3aH);
1279
- ef s="q": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_t--(fW,-.3aH);
1280
- ef s="r": cdw (sbp(.35,.72)Z_x..Z_o..Z_s..Z_m..cycle) shifted(0,-1.5hP); dwv Z_b--Z_w;
1281
- ef s="s": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
1282
- ef s="t": dwv Z_g--Z_f; dwh (0,.66aH)--(aW,.66aH);
1283
- ef s="u": cdw Z_w..(hP,.55aH){down}..Z_x..(fW,.55aH){up}..Z_t; dwv Z_t--Z_e;
1284
- ef s="v": dwv Z_w--Z_g--Z_t;
1285
- ef s="w": dwv Z_w--(aW/4,0)--Z_f--Z_l--Z_t;
1286
- ef s="x": dwvs(1.4)Z_w--Z_e; dwvs(1.4) Z_t--Z_b;
1287
- ef s="y": dwvs(1.4)(Z_w--Z_y) shifted (0,-.3aH); dwvs(1.4)(Z_t--Z_b) shifted (0,-.3aH);
1288
- ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
1289
- ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle;
1290
- ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP);
1291
- ef s="5": dwh Z_q--Z_u-(hP,0); dwv Z_r--(hP,.55fH);
1292
- cdw (qP,.25aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH);
1293
- ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f;
1294
- ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0);
1295
- ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle;
1296
- ef s="9": dw (Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z_g;
1297
- else:
1298
- fi
1299
- enddef;
1300
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1301
- def warn_valence(expr a)=
1302
- if addA[a]=0:
1303
- warning_s[incr warning_cnt]:="!Strange valence "&str_tbl[strA[a]]&"(A"&decimal(a)&") has"&
1304
- fdr(2)(bond_cntA)&" bonds";
1305
- message "["&decimal(fig_num)&"]"&warning_s[warning_cnt]; message "";
1306
- fi
1307
- enddef;
1308
- %-------------------------------------------------------------------------------------------------
1309
- vardef erase_char(expr s)=
1310
- temps:=""; nA:=length(s);
1311
- if (nA>=4)and(s<>"COOH"):
1312
- for i=1 upto nA:
1313
- tempc:=substring(i-1,i) of s; if scan_c(tempc,"{}_^+")=0: temps:=temps&tempc; fi
1314
- endfor
1315
- temps
1316
- else: s
1317
- fi
1318
- enddef;
1319
- %-------------------------------------------------------------------------------------------------
1320
- vardef forbidden_to_underbar(expr s)=
1321
- temps:=""; nA:=length(s);
1322
- for i=1 upto nA:
1323
- tempc:=substring(i-1,i) of s;
1324
- if scan_c(tempc,forbiddens)>0: temps:=temps&"_"; else: temps:=temps&tempc; fi
1325
- endfor
1326
- temps
1327
- enddef;
1328
- %=================================================================================================
1329
- def proc_calc(expr n)=
1330
- MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nA:=pcode_emb_start;
1331
- for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
1332
- for i=1 upto cntA:
1333
- knownA:=bond_cntA:=0; nS:=strA[i];
1334
- for j=1 upto cntB:
1335
- bond_num[j]:=bond_type(lineB[j]);
1336
- if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi
1337
- endfor
1338
- Bcnt[i]:=bond_cntA;
1339
- if ((nS=0)or(nS=(C-nA)))and(bond_cntA<4):
1340
- hideH[i]:=4-bond_cntA; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0;
1341
- fi
1342
- if nS=0: if bond_cntA>4: warn_valence(i) fi
1343
- ef nS=(O-nA): if bond_cntA<>2: warn_valence(i) fi
1344
- ef nS=(N-nA): if (bond_cntA<>3)and(bond_cntA<>5): warn_valence(i) fi
1345
- ef nS=(S-nA): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warn_valence(i) fi
1346
- ef nS=(H-nA): if bond_cntA<>1: warn_valence(i) fi
1347
- ef nS=(OH-nA): if bond_cntA<>1: warn_valence(i) fi
1348
- ef nS=(COOH-nA): if bond_cntA<>1: warn_valence(i) fi
1349
- ef nS=(NH2-nA): if bond_cntA<>1: warn_valence(i) fi
1350
- ef nS=(CN-nA): if bond_cntA<>1: warn_valence(i) fi
1351
- ef nS=(P-nA): if bond_cntA<>5: warn_valence(i) fi
1352
- ef nS=(C-nA): if bond_cntA>4: warn_valence(i) fi
1353
- ef nS=(F-nA): if bond_cntA<>1: warn_valence(i) fi
1354
- ef nS=(Cl-nA): if bond_cntA<>1: warn_valence(i) fi
1355
- ef nS=(Br-nA): if bond_cntA<>1: warn_valence(i) fi
1356
- fi
1357
- for j=1 upto tbl_group_end:
1358
- if str_tbl[nS]=tbl_atoms[j]:
1359
- if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
1360
- else:
1361
- for k=1 upto tbl_atom[j]:
1362
- sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
1363
- if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
1364
- endfor
1365
- fi
1366
- knownA:=1;
1367
- fi
1368
- exitif knownA=1;
1369
- endfor
1370
- if knownA=0: message " Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i); fi
1371
- endfor
1372
- %-------------------------------------------------------------------------------------
1373
- sumA[2]:=sumA[2]+hideH_cnt; if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
1374
- for i=1 upto tbl_atom_max:
1375
- if sumA[i]>=1:
1376
- MW_n:= MW_n+tbl_atom_wt[i]*sumA[i]; MI_n:= MI_n+tbl_atom_mi[i]*sumA[i];
1377
- fm:=fm&erase_char(tbl_atoms[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
1378
- fi
1379
- endfor
1380
- mw:=substring(0,8) of decimal(MW_n); mi:=substring(0,8) of decimal(MI_n);
1381
- enddef;
1382
- %=================================================================================================
1383
- def proc_report_out=
1384
- block_cnt:=split_str(mc,",")(block_s);
1385
- file_output:=jobname&"-report.txt";
1386
- puts "===========================================================================";
1387
- puts " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">";
1388
- puts "---------------------------------------------------------------------------";
1389
- puts " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Block"&
1390
- "["&decimal(block_cnt)&"]"&",BackboneA["&decimal(backboneA)&"]"&
1391
- ",BackboneB["&decimal(backboneB)&"]"&",Group["&decimal(group_num)&"]";
1392
- puts "---------------------------------------------------------------------------";
1393
- for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
1394
- puts "---------------------------------------------------------------------------";
1395
- for i=1 upto block_cnt: puts "["&fdl(3)(i)&"] "&block_s[i]; endfor
1396
- puts "- error , warning ---------------------------------------------------------";
1397
- for i=1 upto error_cnt:
1398
- puts error_s[error_e[i]]&" ["&decimal(error_b[i])&"] "&block_s[error_b[i]];
1399
- endfor
1400
- for i=1 upto warning_cnt: puts warning_s[i]; endfor
1401
- puts "---------------------------------------------------------------------------";
1402
- puts " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"&
1403
- " Shift x["& fdr(8)(minX)&"],Shift y["&fdr(8)(minY)&"]";
1404
- puts " Bond length["&fdr(8)(blen)&"],Atom size["&fdr(8)(atom_wd)&"]";
1405
- puts "---------------------------------------------------------------------------";
1406
- puts " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)&
1407
- "],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]";
1408
- puts "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>";
1409
- for i=1 upto cntA:
1410
- puts " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))&
1411
- " ("&fdr(10)(round(xpart(posA[i])/blen))&" , "&
1412
- fdr(10)(round(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])&
1413
- iif(hideH[i]>0,fdr(6)(hideH[i])," ") if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi;
1414
- endfor
1415
- puts "---------------------------------------------------------------------------";
1416
- puts "< NO. >< bond (sdt)><angle +( +- )><length ( pt )>";
1417
- for i=1 upto cntB:
1418
- nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
1419
- nB:=angB[i]; if nB>180: nB:=nB-360; fi
1420
- puts " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
1421
- " ("&fdr(3)(bond_num[i])&")"&fdr(8)(round(angB[i]))&
1422
- " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")";
1423
- endfor
1424
- puts "---------------------------------------------------------------------------";
1425
- puts "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
1426
- for i=1 upto tbl_atom_max:
1427
- if sumA[i]>=1:
1428
- puts " "&fsl(5)(erase_char(tbl_atoms[i]))&
1429
- "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(8)(sumA[i])
1430
- &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
1431
- fi
1432
- endfor
1433
- puts " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]";
1434
- puts "---------------------------------------------------------------------------";
1435
- puts " Weight Calc: "&mw if MW<>"-": &" - Input: "&MW&" = "&fdr(9)(MW_n-scantokens(MW)) fi;
1436
- puts " Fomula Calc: "&fm if FM<>"-": &" "&iif(fm=FM,"=","<>")&" Data: "&FM fi;
1437
- puts "===========================================================================";
1438
- enddef;
1439
- %=================================================================================================
1440
- def proc_mol_out(expr n)=
1441
- if EN<>"-": EN_:=forbidden_to_underbar(EN); fi
1442
- file_output:="m"&fit_zero(fig_num)&"-"&EN_&".mol";
1443
- %-V2000---------------------------------------------------------------------------------------
1444
- if n=2000:
1445
- puts ""; puts " -MCFtoMOL- "&fsl(20)(EN); puts "";
1446
- puts fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
1447
- for i=1 upto cntA:
1448
- puts fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
1449
- fsl(2)(erase_char(str_tbl[strA[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0";
1450
- endfor
1451
- for i=1 upto cntB:
1452
- if lineB[i]<>0: puts fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
1453
- fdr(3)(bond_stereo(lineB[i]))&" 0 0";
1454
- fi
1455
- endfor
1456
- puts "M END";
1457
- %-V3000---------------------------------------------------------------------------------------
1458
- elseif n=3000:
1459
- puts ""; puts " -MCFtoMOL- "&fsl(20)(EN); puts "";
1460
- puts " 0 0 0 0 0 0 0 0 0 0 0 V3000";
1461
- puts "M V30 BEGIN CTAB";
1462
- puts "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
1463
- puts "M V30 BEGIN ATOM";
1464
- for i=1 upto cntA:
1465
- puts "M V30 "&decimal(i)&" "&erase_char(str_tbl[strA[i]])&" "&
1466
- decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
1467
- if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
1468
- endfor
1469
- puts "M V30 END ATOM"; puts "M V30 BEGIN BOND";
1470
- for i=1 upto cntB:
1471
- if lineB[i]<>0:
1472
- puts "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
1473
- " "&decimal(sB[i])&" "&decimal(eB[i])
1474
- if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
1475
- fi
1476
- endfor
1477
- puts "M V30 END BOND"; puts "M V30 END CTAB"; puts "M END"; fi
1478
- enddef;
1479
- %=================================================================================================
1480
- def proc_mc_out=
1481
- file_output:="temp-mc.aux";
1482
- if mc_length<100:
1483
- nB:=split_str(mc,",")(arg_s); nA:=0; temps:="";
1484
- for i=1 upto nB:
1485
- if i=nB: temps:=temps&arg_s[i]; puts temps;
1486
- ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; puts temps&arg_s[i]&","; temps:="";
1487
- else: temps:=temps&arg_s[i]&",";
1488
- fi
1489
- endfor
1490
- else: for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
1491
- fi
1492
- puts EOF;
1493
- enddef;
1494
- %=================================================================================================
1495
- vardef fit_zero(expr n)= if n<=9: "00" ef n<=99: "0" else: "" fi &decimal(n) enddef;
1496
- vardef bond_type(expr n)=
1497
- 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;
1498
- 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;
1499
- vardef bond_stereo(expr n)=
1500
- 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;
1501
- vardef bond_config(expr n)=
1502
- 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;
1503
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1504
- vardef define_atom(expr s,WT,MI)=
1505
- str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; pcode_num:=pcode_num+1;
1506
- pcode_x[pcode_num][1]:=_set_atom; pcode_y[pcode_num][1]:=str_cnt; pcode_cnt[pcode_num]:=1;
1507
- str_tbl[str_cnt]:=tbl_atoms[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
1508
- tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; pcode_num
1509
- enddef;
1510
- %-------------------------------------------------------------------------------------------------
1511
- vardef define_group_string(expr s)(text t)=
1512
- str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; pcode_num:=pcode_num+1;
1513
- pcode_x[pcode_num][1]:=_set_atom; pcode_y[pcode_num][1]:=str_cnt; pcode_cnt[pcode_num]:=1;
1514
- str_tbl[str_cnt]:=tbl_atoms[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
1515
- for list=t: tbl_group[tbl_cnt][incr tbl_atom[tbl_cnt]]:=list-pcode_emb_start; endfor
1516
- pcode_num
1517
- enddef;
1518
- %=================================================================================================
1519
- def define_atom_group_parts=
1520
- save `,``,';
1521
- def `=define_atom enddef; def ``=define_group_string enddef; def '= define_parts enddef;
1522
- pcode_int:=pcode_emi_start; pcode_num:=pcode_emb_start;
1523
- ?3:=?20:=Ph:=Ph1:=Ph2:=0;
1524
- %-----------------------------------------------------------------------------------------------
1525
- C:= `("C" ,12.0107, 12.0000000); H:= `("H" , 1.00794, 1.00782503223);
1526
- D:= `("D" ,2.012, 2.01410177812); Ag:=`("{Ag}",107.868, 106.905095);
1527
- Al:=`("{Al}",26.9815, 26.98153853); As:=`("{As}",74.9216, 74.92159457);
1528
- B:= `("B" ,10.811, 11.00930536); Ba:=`("{Ba}",137.33, 136.905816);
1529
- Be:=`("{Be}",9.01218, 0);
1530
- Bi:=`("{Bi}",208.9804, 208.980338); Br:=`("{Br}",79.904, 78.9183376);
1531
- Ca:=`("{Ca}",40.078, 39.962590863); Cd:=`("{Cd}",112.41, 110.904182);
1532
- Cl:=`("{Cl}",35.453, 34.968852); Co:=`("{Co}",58.933194, 58.93319429);
1533
- Cr:=`("{Cr}",51.9961, 51.94050623); Cs:=`("{Cs}",132.905, 132.90543);
1534
- Cu:=`("{Cu}",63.546, 62.92959772);
1535
- F:= `("F" ,18.9984, 18.99840316273); Fe:=`("{Fe}",55.845, 55.93493633);
1536
- Hg:=`("{Hg}",200.59, 201.97064340); I:= `("I" ,126.90447,126.9044719);
1537
- K:= `("K" ,39.0983, 38.9637064864); Li:=`("{Li}",6.941, 7.0160034366);
1538
- Mg:=`("{Mg}",24.305, 23.985041697); Mn:=`("{Mn}",54.938044, 54.93804391);
1539
- Mo:=`("{Mo}",95.95, 0);
1540
- N:= `("N" ,14.0067, 14.00307400443); Na:=`("{Na}",22.98977, 22.9897692820);
1541
- Ni:=`("{Ni}",58.693, 57.93534241); O:= `("O" ,15.9994, 15.99491461957);
1542
- P:= `("P" ,30.973762, 30.97376199842); Pb:=`("{Pb}",207.2, 205.974455);
1543
- Pd:=`("{Pd}",106.4, 107.905075);
1544
- S:= `("S" ,32.065, 31.9720711744); Sb:=`("{Sb}",121.75, 120.90381);
1545
- Se:=`("{Se}",78.971, 79.9165218); Si:=`("{Si}",28.0855, 27.97692653465);
1546
- Sn:=`("{Sn}",118.71, 119.90220163); Ta:=`("{Ta}",180.948, 0);
1547
- Te:=`("{Te}",127.60, 129.90623); Ti:=`("{Ti}",47.867, 47.94794198);
1548
- U:= `("U", 238.0289, 238.05079); V:= `("V", 50.9415, 50.943957);
1549
- W:= `("W", 183.85, 181.948225); Zn:=`("{Zn}",65.409, 63.92914201);
1550
- NO_ATOM:=`("",0,0);
1551
- tbl_atom_end:=tbl_cnt;
1552
- %-----------------------------------------------------------------------------------------------
1553
- if f_expand=0:
1554
- CH3:=``("C{H_3_}")(C,H,H,H); CH2:=``("C{H_3_}")(C,H,H); CN:=``("CN")(C,N); OH:=``("OH")(O,H);
1555
- COOH:=``("COOH")(C,O,O,H); COONa:=``("COO{Na}")(C,O,O,Na); CHO:=``("CHO")(C,H,O);
1556
- NO:=``("NO")(N,O); NO2:=``("N{O_2_}")(N,O,O); NH2:=``("N{H_2_}")(N,H,H);
1557
- SH:=``("SH")(S,H); SO2H:=``("S{O_2_}H")(S,O,O,H); SO3H:=``("S{O_3_}H")(S,O,O,O,H);
1558
- ONa:=``("O{Na}")(O,Na); SO3Na:=``("S{O_3_}{Na}")(S,O,O,O,Na);
1559
- fi
1560
- %-----------------------------------------------------------------------------------------------
1561
- tbl_group_end:=tbl_cnt; pcode_atm_end:=pcode_num;
1562
- !:=!1:='((_mk_bond,_auto_ang));
1563
- if f_expand=1:
1564
- NH:='(N,/H); CH3:='(/H,/H^60,/H^-60); NH2:='(N,/H^60,/H^-60); NO2:='(N,//O^60,//O^-60);
1565
- OH:='(O,!,H); NO:='(N,!~dm,O); SH:='(S,!,H); SO2H:='(S,//O,!,OH);
1566
- SO3H:='(S,//O^35,//O^-35,!,OH); CHO:='(//O,!,H); COOH:='(//O,!,OH); CN:='(!~tm,N);
1567
- ONa:='(O,!,Na); SO3Na:='(S,//O^35,//O^-35,!,Na);
1568
- else: NH:='(N,/H~nl);
1569
- fi
1570
- ?:='((_group_si,NO_ATOM)); ?wf:=?w:='((_group_wf,NO_ATOM)); ?zf:=?z:='((_group_zf,NO_ATOM));
1571
- ?dm:=?d:='((_group_dm,NO_ATOM)); ?O:='((_group_dm,O)); ?S:='((_group_dm,S));
1572
- ?NH:='((_group_dm,NH));
1573
- %-----------------------------------------------------------------------------------------------
1574
- ?H:='(/H); ?F:='(/F); ?Cl:='(/Cl); ?OH:='(/OH); ?OH:='(/COOH); ?NH2:='(/NH2);
1575
- for i=3 upto 20: ?[i]:='((_set_len,_ring),<((-180 DIV i)-90)
1576
- for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_set_len,_end)); endfor
1577
- Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
1578
- %-----------------------------------------------------------------------------------------------
1579
- !db:=!d:='(!~db); !tm:=!t:='(!~tm); !wf:=!w:='(!~wf); !zf:=!z:='(!~zf); !wb:='(!~wb);
1580
- !zb:='(!~zb); !dl:='(!~dl); !dr:='(!~dr); !dm:='(!~dm); !d!:='(!~db,!); !!d:='(!,!db);
1581
- !!d!:='(!,!db,!);
1582
- for i==2 upto 20: ![i]:='(! for j==2 upto i:: ,! endfor); endfor
1583
- ?!:='(?,!); ?!d:='(?,!d); ?!2:='(?,!2); ??!:='(?,?^60,60); ??:='(?^35,?^-35);
1584
- !?:='(!,?); !?!:='(!?,!); !??!:='(!,??,!); !??:='(!,??); ?2:='(/!); !?2:='(!,?2); ?2!:='(?2,!);
1585
- n_:='((_set_add,MIS)); p_:='((_set_add,PLS));
1586
- mark_adress:='((_com,_mark)); reset_adress:='((_com,_moff)); reset_length:='((_chg_len,_end));
1587
- %-----------------------------------------------------------------------------------------------
1588
- ?F!F:='(/F,60,F); ?F?F!F:='(/F,/F^60,60,F); ?Br!Br:='(/Br,60,Br); ?Cl!Cl:='(/Cl,60,Cl);
1589
- ?Cl?Cl!Cl:='(/Cl,/Cl^60,60,Cl);
1590
- %-----------------------------------------------------------------------------------------------
1591
- N!:='(N,!); N?:='(N,?); N!2:='(N,!3); N!2:='(N,!3); !N:='(!,N); N?!:='(N,?!); N?2:='(N,?2);
1592
- S?O:='(S,?O); S?O!:='(S?O,!); ?O?O:='(?O^-35,?O^35); S?O?O:='(S,?O?O); S?O?O!:='(S?O?O,!);
1593
- O!:='(O,!); O!2:='(O,!2); O!3:='(O,!3); S!:='(S,!); S!2:='(S,!2); S!3:='(S,!3);
1594
- %-----------------------------------------------------------------------------------------------
1595
- ?O!:='(?O,!); ?O!2:='(?O,!2); ?O!3:='(?O,!3); !?O:='(!,?O); !?O!:='(!,?O!);
1596
- NH!:='(NH,!); NH!2:='(NH,!2); !NH:='(!,NH); !NH!:='(!,NH!);
1597
- %-----------------------------------------------------------------------------------------------
1598
- !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !S?O:='(!,S?O); !O:='(!,O); !dO:='(!d,O);
1599
- !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F); !O!:='(!,O!); !S!:='(!,S!);
1600
- !COOH:='(!,COOH); ?COOH:='(/COOH); !CH3:='(!,CH3); !CN:='(!,CN); !CHO:='(!,CHO); !NO2:='(!,NO2);
1601
- !?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8);
1602
- !Ph:='(!,Ph); !?OH:='(!,?OH); ?OH!:='(?OH,!);
1603
- %-----------------------------------------------------------------------------------------------
1604
- lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60 for i==1 upto 10:: ,60,-60 endfor);
1605
- %-----------------------------------------------------------------------------------------------
1606
- hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##);
1607
- Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##);
1608
- enddef;
1609
- %-------------------------------------------------------------------------------------------------
1610
- define_atom_group_parts;
1611
- %=================================================================================================
1612
- init_par(parameter_list);
1613
- %-------------------------------------------------------------------------------------------------
1614
- for i=pcode_emb_start+1 upto pcode_num: pcode_all:=pcode_all+pcode_cnt[i]; endfor
1615
- message "pcode_emb =" & decimal(pcode_emb_start) &" => " & decimal(pcode_num) &
1616
- " [ " & decimal(pcode_all) & " ]";
1617
- message "pcode_emi =" & decimal(pcode_emi_start) &" => " & decimal(pcode_int);
1618
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1619
- def savem(expr s)=
1620
- file_output:=s;
1621
- for i=1 upto ucount: for j=1 upto unit_lines[i]: puts row[i][j]; endfor endfor
1622
- closefrom file_output;
1623
- enddef;
1624
- %-------------------------------------------------------------------------------------------------
1625
- def loadm(text t)=
1626
- begingroup
1627
- save f_mcf,lines,unit_cnt,row_s,row_cnt,info_cnt,order,min_n,max_n,sign_at,sign_n,tag_s,
1628
- val_s,filter_n,filter_tag,filter_val,filter_sign,filter_cnt,filter_p,lib_unit_cnt,at_colon,
1629
- at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sT,header_s,sort_oder;
1630
- string row_s[][],sort_tbl[],key_s,filter_tag[],filter_val[],sign_s[],tag_s[][],val_s[][],sort_s,
1631
- header_s,sV,sT;
1632
- numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[];
1633
- lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1;
1634
- file_input:=default_library;
1635
- sign_s1:="="; sign_s2:="<>"; sign_s3:="<"; sign_s4:=">"; sign_s5:="<="; sign_s6:=">=";
1636
- header_s:="";
1637
- %-----------------------------------------------------------------------------------------------
1638
- for list=t:
1639
- at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list);
1640
- at_greater:=scan_c(">",list); key_s:="";
1641
- %---------------------------------------------------------------------------------------------
1642
- if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1;
1643
- ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2;
1644
- ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2;
1645
- else: sign_at:=at_equal; sign_n:=1; at_n:=1;
1646
- fi
1647
- ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
1648
- else: sign_at:=at_greater; sign_n:=4; at_n:=1;
1649
- fi
1650
- ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1;
1651
- fi
1652
- sT:=substring(0,sign_at-at_n) of list;
1653
- sV:=substring(sign_at,length(list)) of list;
1654
- %---------------------------------------------------------------------------------------------
1655
- if sign_n=0:
1656
- if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
1657
- ef sT="a": key_s:=sV; sort_oder:=0;
1658
- ef sT="d": key_s:=sV; sort_oder:=1;
1659
- fi
1660
- else:
1661
- filter_tag[incr filter_cnt]:=sT;
1662
- filter_sign[filter_cnt]:=sign_n;
1663
- if (sign_n>=3)and(is_num(sV)=1): filter_val[filter_cnt]:=fix_num(sV);
1664
- else: filter_val[filter_cnt]:=sV;
1665
- fi
1666
- fi
1667
- endfor
1668
- %-----------------------------------------------------------------------------------------------
1669
- forever:
1670
- line_s:=readfrom file_input;
1671
- exitif line_s=EOF;
1672
- firstc:=substring(0,1) of line_s;
1673
- if firstc<>"%":
1674
- row_s[unit_cnt][incr lines]:=line_s;
1675
- if firstc=";":
1676
- row_cnt[unit_cnt]:=lines; f_mcf:=lines:=0; filter_n:=1;
1677
- for i=1 upto filter_cnt: filter_p[i]:=0; endfor
1678
- sort_s:="";
1679
- for i=1 upto info_cnt:
1680
- get_tag_var(arg_s[i])(sT,sV);
1681
- tag_s[unit_cnt][i]:=sT; val_s[unit_cnt][i]:=sV;
1682
- if sT=key_s: if is_num(sV)=1: sort_s:=fix_num(sV); else: sort_s:=sV; fi fi
1683
- for j=1 upto filter_cnt:
1684
- if filter_tag[j]=sT:
1685
- filter_p[j]:=1;
1686
- if (filter_sign[j]>=3)and(is_num(sV)=1): line_s:=fix_num(sV); else: line_s:=sV; fi
1687
- if filter_sign[j]=1: if not(line_s= filter_val[j]): filter_n:=0; fi
1688
- ef filter_sign[j]=2: if not(line_s<>filter_val[j]): filter_n:=0; fi
1689
- ef filter_sign[j]=3: if not(line_s< filter_val[j]): filter_n:=0; fi
1690
- ef filter_sign[j]=4: if not(line_s> filter_val[j]): filter_n:=0; fi
1691
- ef filter_sign[j]=5: if not(line_s<=filter_val[j]): filter_n:=0; fi
1692
- ef filter_sign[j]=6: if not(line_s>=filter_val[j]): filter_n:=0; fi
1693
- fi
1694
- fi
1695
- endfor
1696
- endfor
1697
- for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor
1698
- info_cnt:=0; lib_unit_cnt:=lib_unit_cnt+1;
1699
- if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi
1700
- ef firstc=":":
1701
- f_mcf:=1; mc_row:=1;
1702
- info[unit_cnt]:=info_cnt:=split_str(header_s,";")(arg_s); header_s:="";
1703
- ef firstc<>"%":
1704
- if f_mcf=1: mc_row:=mc_row+1;
1705
- else: if header_s="": header_s:=line_s; else: header_s:=header_s&line_s; fi
1706
- fi
1707
- fi
1708
- fi
1709
- endfor
1710
- ucount:=unit_cnt:=unit_cnt-1;
1711
- %=============================================================================================
1712
- message "* Input : "&file_input&" ["&decimal(lib_unit_cnt)&"]";
1713
- message "* Output : ucount ["&decimal(ucount)&"]"; message "";
1714
- if filter_cnt>=1:
1715
- for i=1 upto filter_cnt:
1716
- message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_val[i];
1717
- endfor
1718
- if key_s<>"": message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)");
1719
- fi
1720
- fi
1721
- %-----------------------------------------------------------------------------------------
1722
- if key_s<>"":
1723
- for i=1 upto unit_cnt: order[i]:=0; endfor
1724
- for i=1 upto unit_cnt:
1725
- if sort_oder=0: line_s:="~";
1726
- for j=1 upto unit_cnt:
1727
- if order[j]=0: if sort_tbl[j]<line_s: line_s:=sort_tbl[j]; min_n:=j; fi fi
1728
- endfor
1729
- order[min_n]:=i; order_tbl[i]:=min_n;
1730
- ef sort_oder=1: line_s:=" ";
1731
- for j=1 upto unit_cnt:
1732
- if order[j]=0: if sort_tbl[j]>line_s: line_s:=sort_tbl[j]; max_n:=j; fi fi
1733
- endfor
1734
- order[max_n]:=i; order_tbl[i]:=max_n;
1735
- fi
1736
- endfor
1737
- %---------------------------------------------------------------------------
1738
- for i=1 upto unit_cnt:
1739
- for j=1 upto info[order_tbl[i]]:
1740
- lib_tag[i][j]:=tag_s[order_tbl[i]][j]; lib_val[i][j]:=val_s[order_tbl[i]][j];
1741
- endfor
1742
- unit_lines[i]:=row_cnt[order_tbl[i]];
1743
- for j=1 upto row_cnt[order_tbl[i]]: row[i][j]:=row_s[order_tbl[i]][j]; endfor
1744
- endfor
1745
- %-------------------------------------------------------------------------
1746
- else:
1747
- for i=1 upto unit_cnt:
1748
- for j=1 upto info[i]: lib_tag[i][j]:=tag_s[i][j]; lib_val[i][j]:=val_s[i][j]; endfor
1749
- unit_lines[i]:=row_cnt[i];
1750
- for j=1 upto row_cnt[i]: row[i][j]:=row_s[i][j]; endfor
1751
- endfor
1752
- fi
1753
- closefrom file_input;
1754
- endgroup;
1755
- enddef;
1756
- %-------------------------------------------------------------------------------------------------
1757
- def allm= for i=1 upto ucount: beginfigm getm(i) putm endfigm endfor enddef;
1758
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1759
- vardef check_block(expr s)=
1760
- save mc_chr,mc_adr,mc_asc,char_cnt,len_s,err_type,prs_cnt,pre_cnt;
1761
- numeric mc_chr[],mc_asc[];
1762
- err_type:=char_cnt:=prs_cnt:=pre_cnt:=0; nA:=1; len_s:=length(s);
1763
- for i=1 upto len_s: mc_chr[i]:=ASCII(substring(i-1,i) of s); endfor
1764
- for i=1 upto len_s: if mc_chr[i]<>BLK:: mc_asc[incr char_cnt]:=mc_chr[i]; fi endfor
1765
- mc_asc[0]:=mc_asc[char_cnt+1]:=CMA;
1766
- for i=1 upto char_cnt:
1767
- nA:=mc_asc[i-1]; nB:=mc_asc[i]; nC:=mc_asc[i+1];
1768
- if (nB=BRS)or(nB=BRE)or(nB=BKS)or(nB=BKE)or(nB=BSL)or(nB=DQT): err_type:=3; % {}[]\"
1769
- ef (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN)or(nB=QUT): % =:^`~>'
1770
- if (nA=CMA)or(nC=CMA)or(nA=QUT)or(nC=QUT)or(nC=CLN): err_type:=1; fi
1771
- ef (nB=AMK)or(nB=AMP)or(nB=GTN): % @&<
1772
- if nA<>CMA: err_type:=2; fi
1773
- if (nC=CMA)or(nC=QUT): err_type:=1; fi
1774
- ef nB=DLL: if (nC=QUT)or(nC=CMA): err_type:=1; fi % $
1775
- ef nB=SLS: if (nA<>CLN)and(nA<>CMA)and(nA<>AST)and(nA<>SLS): err_type:=2; fi % /
1776
- ef nB=PRS: prs_cnt:=prs_cnt+1; % (
1777
- ef nB=PRE: pre_cnt:=pre_cnt+1; % )
1778
- ef nA=SLS: if (nB=SLS): if (nC=CMA)or(nC=QUT): err_type:=1; fi % //
1779
- ef (nB=AST): if (nC=CMA)or(nC=QUT): err_type:=1; fi % /*
1780
- ef (nB=CMA)or(nB=QUT): err_type:=1; fi % /
1781
- ef (nA=AST)and(nB=SLS): if (nC=CMA)or(nC=QUT): err_type:=1; fi % */
1782
- fi
1783
- endfor
1784
- if prs_cnt<>pre_cnt: err_type:=7; fi
1785
- err_type
1786
- enddef;
1787
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
1788
- %=============================================================================================
1789
- vardef fix_num(expr s)=
1790
- temps:=s; nN:=scan_c(".",temps);
1791
- if nN=0: temps:=fsr(4)(temps); ef nN=1: temps:=" 0"&temps;
1792
- ef nN=2: temps:=" "&temps; ef nN=3: temps:=" "&temps; ef nN=4: temps:=" "&temps;
1793
- fi
1794
- temps
1795
- enddef;
1796
- %-------------------------------------------------------------------------------------------------
1797
- vardef is_num(expr s)=
1798
- for i=1 upto length(s):
1799
- tempc:=substring(i-1,i) of s;
1800
- if ((tempc>="0")and(tempc<="9"))or(tempc="."): nN:=1; else: nN:=0; fi
1801
- endfor
1802
- nN
1803
- enddef;
1804
- %-------------------------------------------------------------------------------------------------
1805
- vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
1806
- %-------------------------------------------------------------------------------------------------
1807
- vardef scan_char(expr c,s,d,n)=
1808
- nN:=0; nA:=length(s);
1809
- if d=0: for i=n upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor
1810
- ef d=1: for i=n upto nA: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor
1811
- ef d=-1: for i=nA downto n: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor
1812
- fi
1813
- nN
1814
- enddef;
1815
- %-------------------------------------------------------------------------------------------------
1816
- vardef scan_c(expr c,s)=
1817
- nN:=0; nA:=length(s);
1818
- for i=1 upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor
1819
- nN
1820
- enddef;
1821
- %-------------------------------------------------------------------------------------------------
1822
- vardef split_str(expr s,c)(suffix v)=
1823
- at_char[0]:=nN:=0; nA:=length(s);
1824
- for i=1 upto nA: if substring(i-1,i) of s=c: at_char[incr nN]:=i; fi endfor
1825
- at_char[incr nN]:=nA+1;
1826
- for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor
1827
- nN
1828
- enddef;
1829
- %-------------------------------------------------------------------------------------------------
1830
- vardef get_tag_var(expr s)(suffix t,v)=
1831
- nN:=scan_c(":",s); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s;
1832
- enddef;
1833
- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%