-
Notifications
You must be signed in to change notification settings - Fork 11
/
tclcode.c
864 lines (857 loc) · 30.5 KB
/
tclcode.c
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
/* Automatically generated. Do not edit ! */
#include "tclutil.h"
/* This file has been generated from the following Tcl source file(s):
* simpson.tcl
* on Thu Sep 23 13:41:47 CEST 2010 by zdenek
*/
char simpson_tcl[] =
"\n"
"\n"
"proc markvars {} {\n"
" uplevel #0 {\n"
" set _simpson_omitvars(_simpson_omitvars) 1\n"
" set _simpson_omitvars(_slave_state) 1\n"
" set _simpson_omitvars(ssval) 1\n"
" set _simpson_omitvars(spinsys) 1\n"
"# set _simpson_omitvars(spinsysres) 1\n"
" set _simpson_omitvars(_globs) 1\n"
" set _simpson_omitvars(__name) 1\n"
" foreach __name [info vars] {\n"
" set _simpson_omitvars($__name) 1\n"
" }\n"
" }\n"
"} \n"
" \n"
"proc savestate {} {\n"
" uplevel #0 {\n"
" if [info exists _slave_state] {unset _slave_state}\n"
" set _slave_state {}\n"
" set _globs \"global\"\n"
" foreach __name [info globals] {\n"
" if [info exists _simpson_omitvars($__name)] continue \n"
" lappend _globs $__name\n"
" if [array exists $__name] {\n"
" lappend _slave_state [list array set $__name [array get $__name]]\n"
" } else {\n"
" lappend _slave_state [list set $__name [set $__name]]\n"
" }\n"
" }\n"
" return [join [list [join $_globs \" \"] [join $_slave_state \\n] ] \\n]\n"
" }\n"
"}\n"
"\n"
"proc signalhandler {code message} {\n"
" global stop sigwascalled par\n"
"\n"
" if [info exists sigwascalled] {\n"
" puts stderr \"Program is aborted.\"\n"
" exit\n"
" }\n"
" set stop 1\n"
" puts stderr \"Received '$message', setting flag to terminate.\"\n"
" puts stderr \"Repeat action to abort program immediately.\"\n"
" set sigwascalled 1\n"
"}\n"
"\n"
"\n"
"proc setvar {varname data {overwrite 0}} {\n"
" global $varname\n"
" set var $varname\n"
"\n"
" set data [split $data \"\\n\"]\n"
"\n"
" foreach lst $data {\n"
" if [string match #* [string trimleft $lst]] continue\n"
" set nam [lindex $lst 0]\n"
" if ![string length $nam] continue\n"
" if !$overwrite {\n"
" if [info exists ${var}($nam)] {\n"
" puts stderr \"error: '$nam' already exists in array ${var}\"\n"
" exit\n"
" }\n"
" }\n"
" set ${var}($nam) [lrange $lst 1 9999]\n"
" }\n"
"}\n"
"\n"
"\n"
"setvar ssnam {\n"
" shift N iso aniso eta alpha beta gamma\n"
" jcoupling N N iso aniso eta alpha beta gamma\n"
" quadrupole N order aniso eta alpha beta gamma\n"
" dipole N N aniso alpha beta gamma\n"
" dipole_ave N N aniso eta alpha beta gamma\n"
" gtensor N iso aniso eta alpha beta gamma\n"
" hyperfine N N iso aniso eta alpha beta gamma\n"
" mixing N N\n"
"}\n"
"\n"
"\n"
"proc ssSubstExpr {ex resfreq} {\n"
" global ssval par\n"
"\n"
" if [regexp {^[0-9.Ee+-]+$} $ex] {\n"
" return $ex\n"
" }\n"
" set origex $ex\n"
" if [regsub {([0-9.Ee+-]+)p} $ex \"(\\\\1*($resfreq))\" dummy] {\n"
" if {$resfreq == 0} {\n"
" puts stderr \"error in expression '$origex'. Can only use ppm to hz convertion for chemical shift.\"\n"
" exit\n"
" }\n"
" if ![info exists par(proton_frequency)] {\n"
" puts stderr \"error in expression '$origex'. 'proton_frequency' must be set when converting ppm to Hz values.\"\n"
" exit\n"
" }\n"
" set freq [expr abs(($par(proton_frequency)/1.0e6)*($resfreq/1.0e6))]\n"
" if ![regsub {([0-9.Ee+-]+)p} $ex \"(\\\\1*($freq))\" ex] {\n"
" puts stderr \"error: illegal value of 'proton_frequency' = $par(proton_frequency) \"\n"
" exit\n"
" }\n"
" }\n"
" set i 0\n"
" while {[regsub -all {([a-z]+(_[0-9]+)+_[a-z]+)} $ex {$ssval(\\1)} ex] != 0} {\n"
" set ex [subst $ex]\n"
" if {[incr i] > 100} {\n"
" puts stderr \"error: substitution over 100 times af the expression '$origex'\"\n"
" puts stderr \" have you made any circular references ?\"\n"
" exit\n"
" }\n"
" } \n"
" if [catch {set ex [expr $ex]} res] {\n"
" puts stderr \"error: $res\"\n"
" exit \n"
" }\n"
" return $ex\n"
"}\n"
"\n"
"\n"
"proc ssSetValues {} {\n"
" global spinsys ssval ssnam\n"
"\n"
" foreach iact [array names spinsys] {\n"
" set val $spinsys($iact)\n"
" if {[string compare $iact \"nuclei\"] == 0} {\n"
" set ssval(nuclei) $val\n"
" continue\n"
" }\n"
" if {[string compare $iact \"channels\"] == 0} {\n"
" set ssval(channels) $val\n"
" continue\n"
" }\n"
" regsub {[X]+$} $iact {} iact\n"
"\n"
" if ![info exists ssnam($iact)] {\n"
" puts stderr \"error: in spinsys section at '$iact', correct syntax is:\\n spinsys {\"\n"
" foreach i [array names ssnam] {\n"
" puts stderr \" $i $ssnam($i)\"\n"
" }\n"
" puts stderr \" }\"\n"
" exit\n"
" }\n"
" set nam $ssnam($iact)\n"
"\n"
" if {[llength $val] != [llength $nam]} {\n"
" puts stderr \"error: in spinsys: input list '$iact $val'\"\n"
" puts stderr \" does not match definition '$iact $nam'\"\n"
" exit\n"
" }\n"
" set nuc \"\"\n"
" set k 1\n"
" foreach j $nam {\n"
" if {[string compare $j \"N\"] == 0} {\n"
" set nuc \"${nuc}_[lindex $val [expr $k - 1]]\"\n"
" } else {\n"
" set ssval($iact${nuc}_$j) [lindex $val [expr $k - 1]]\n"
" }\n"
" incr k\n"
" }\n"
" }\n"
"}\n"
"\n"
"\n"
"proc ssSetSpinsys {} {\n"
" global spinsys spinsysres ssval ssnam\n"
"\n"
" foreach iact [array names spinsys] {\n"
" set orignam $iact\n"
" set val $spinsys($orignam)\n"
"\n"
" if {[string compare $iact \"nuclei\"] == 0} {\n"
" set spinsysres(nuclei) $ssval(nuclei)\n"
" continue\n"
" }\n"
" if {[string compare $iact \"channels\"] == 0} {\n"
" set spinsysres(channels) $ssval(channels)\n"
" continue\n"
" }\n"
" regsub {[X]+$} $iact {} iact\n"
" set nam $ssnam($iact)\n"
" if {[llength $val] != [llength $nam]} {\n"
" puts stderr \"error: input list '$val' for interaction '$iact' doesn't match definition '$nam'\"\n"
" exit\n"
" }\n"
" set lst {}\n"
" set nuc \"\"\n"
" set k 1\n"
" foreach j $nam {\n"
" set ival [lindex $val [expr $k - 1]]\n"
" if {[string compare $j \"N\"] == 0} {\n"
" set nuc \"${nuc}_$ival\"\n"
" lappend lst $ival\n"
" } else {\n"
" lappend lst $ssval($iact${nuc}_$j)\n"
" }\n"
" incr k\n"
" }\n"
" set spinsysres($orignam) $lst\n"
" }\n"
"}\n"
"\n"
"\n"
"\n"
"proc spinsys_resolve { { fitval {} } } {\n"
" global spinsys ssval spinsysres par\n"
"\n"
" ssSetValues\n"
" foreach i $fitval {\n"
" set nam [lindex $i 0]\n"
" set val [lindex $i 1]\n"
" if ![info exists ssval($nam)] {\n"
" puts stderr \"error: variable '$nam' does not correspond to any variable in section 'spinsys'\"\n"
" exit\n"
" }\n"
" set ssval($nam) $val \n"
" }\n"
"\n"
" ssSetSpinsys \n"
" if ![info exists spinsysres(nuclei)] {\n"
" puts stderr \"error: spinsys has to include 'nuclei' definition\"\n"
" exit\n"
" }\n"
" set k 1\n"
" foreach j $spinsysres(nuclei) {\n"
" set nuc($k) $j\n"
" incr k\n"
" }\n"
" foreach i [array names spinsysres] { \n"
" if ![string compare $i nuclei] {\n"
" continue\n"
" }\n"
" if ![string compare $i channels] {\n"
" continue\n"
" }\n"
" set lst {}\n"
" set resfreq 0\n"
" if ![string first shift $i ] {\n"
" set resfreq [resfreq $nuc([lindex $spinsysres($i) 0]) 1e6]\n"
" }\n"
" set k 1\n"
" foreach j $spinsysres($i) {\n"
" if {$k == 2 || $k == 3} {\n"
" lappend lst [ssSubstExpr $j $resfreq]\n"
" } else {\n"
" lappend lst [ssSubstExpr $j 0]\n"
" }\n"
" incr k\n"
" }\n"
" set spinsysres($i) $lst\n"
" }\n"
"}\n"
"\n"
"proc spinsys { data } {\n"
" global spinsys\n"
"\n"
" set okpar { channels nuclei dipole quadrupole shift jcoupling mixing dipole_ave gtensor hyperfine}\n"
"\n"
" set data [split $data \"\\n\"]\n"
" foreach lst $data {\n"
" if [string match #* [string trimleft $lst]] continue\n"
" set nam [lindex $lst 0]\n"
" if ![string length $nam] continue\n"
"\n"
" if {[lsearch -exact $okpar $nam] == -1} {\n"
" puts stderr \"error: unknown name '$nam' in spinsys section, must be one\"\n"
" set f [join $okpar {, }]\n"
" puts stderr \" of $f\"\n"
" exit\n"
" }\n"
" \n"
" while {[info exists spinsys($nam)]} {\n"
" set nam \"${nam}X\"\n"
" }\n"
" set spinsys($nam) [lrange $lst 1 9999]\n"
" }\n"
"}\n"
"\n"
"\n"
"\n"
"proc cmp_length {a b} {\n"
" return [expr [string length $a] < [string length $b]]\n"
"}\n"
"\n"
"proc par {data} {\n"
" global par\n"
"\n"
" set okpar {\n"
" proton_frequency field spin_rate sw sw1 np ni method rotor_angle\n"
" gamma_angles fixed_rep real_spec block_diag detect_operator\n"
" crystal_file start_operator name verbose various variable pulse_sequence\n"
" conjugate_fid dipole_check gamma_zero use_cluster new_cluster cluster_port\n"
" inner_rotor_angle outer_rotor_angle inner_spin_rate outer_spin_rate dor\n"
" string oc_tol_cg oc_tol_ls oc_mnbrak_step oc_max_iter oc_cutoff \n"
" oc_cutoff_iter oc_var_save_iter oc_var_save_proc oc_cg_min_step oc_max_brack_eval\n"
" oc_max_brent_eval oc_verbose oc_grad_level oc_method\n"
" rfprof_file use_3_angle_set acq_adjoint\n"
" zprofile zvals relax prop_method use_sparse num_cores averaging_file\n"
" points_per_cycle ED_symmetry\n"
" oc_lbfgs_eps oc_lbfgs_tol_ls oc_lbfgs_max_ls_eval oc_lbfgs_m\n"
" sparsity sparse_tol maxfulldim maxdimdiagonalize do_avg\n"
" }\n"
"\n"
" set allowsubst {\n"
" proton_frequency field spin_rate sw sw1 np ni rotor_angle\n"
" gamma_angles fixed_rep real_spec block_diag gamma_zero\n"
" inner_rotor_angle outer_rotor_angle inner_spin_rate outer_spin_rate\n"
" variable\n"
" oc_tol_cg oc_tol_ls oc_mnbrak_step oc_max_iter oc_cutoff \n"
" oc_cutoff_iter oc_var_save_iter oc_cg_min_step oc_max_brack_eval oc_max_brent_eval\n"
" points_per_cycle\n"
" }\n"
" set data [split $data \"\\n\"]\n"
" foreach lst $data {\n"
" if [string match #* [string trimleft $lst]] continue\n"
" set nam [lindex $lst 0]\n"
" set orignam $nam\n"
" if ![string length $nam] continue\n"
" if {[lsearch -exact $okpar $nam] == -1} {\n"
" puts stderr \"error: unknown name '$nam' in parameter section\"\n"
" exit\n"
" }\n"
" if ![string compare $nam variable] {\n"
" set nam [lindex $lst 1]\n"
" set lst [lrange $lst 1 9999] \n"
" }\n"
" if ![string compare $nam string] {\n"
" set nam [lindex $lst 1]\n"
" if {![string length $nam]} {\n"
" puts stderr \"error: incomplete definition of string variable\"\n"
" exit\n"
" }\n"
" set lst [join [lrange $lst 1 9999]] \n"
" }\n"
" if [info exists par($nam)] {\n"
" puts stderr \"error: '$nam' already exists in array par\"\n"
" exit\n"
" }\n"
" set ex [lrange $lst 1 9999]\n"
" if {[lsearch -exact $allowsubst $orignam] != -1} {\n"
" set origex $ex\n"
" regsub -all {([A-Za-z_][A-Za-z0-9_]*\\(?)} $ex { \\1 } ex\n"
" regsub -all {([0-9\\.]+) ([Ee])} $ex {\\1\\2} ex\n"
" regsub -all {([0-9\\.]+[Ee]) ([+-][0-9\\.]+)} $ex {\\1\\2} ex\n"
" set ex \"$ex \"\n"
" foreach n [lsort -command cmp_length [array names par]] {\n"
" set i 0\n"
" if {[string first \" $n \" $ex] != -1} { \n"
" if ![regsub -all \" \\($n\\) \" $ex { $par(\\1) } ex] {\n"
" puts stderr \"error: unable to match $n in $ex\"\n"
" exit\n"
" }\n"
" set ex [subst \"$ex\"]\n"
" }\n"
" }\n"
" if [catch {set ex [expr $ex]} res] {\n"
" puts stderr \"error: $res\"\n"
" exit \n"
" }\n"
" }\n"
" set par($nam) $ex\n"
" }\n"
"}\n"
"\n"
"proc fsimpson {{fitpar {}}} {\n"
" global par _fd\n"
"\n"
" if [info exists par(verbose)] {\n"
" if {[string index $par(verbose) 0] == 1} {\n"
" puts \"Parameters\"\n"
" foreach k [lsort [array names par]] {\n"
" puts [format \" %-20s %s\" $k $par($k)]\n"
" }\n"
" }\n"
" }\n"
" spinsys_resolve $fitpar\n"
" set par(tcalc) [lindex [time {uplevel #0 {set _fd [internalsimpson]}}] 0]\n"
" set fd $_fd\n"
" unset _fd\n"
" return $fd\n"
"}\n"
"\n"
"proc main {} {\n"
" puts \"There was no main section in the input file!\"\n"
"}\n"
"\n"
"proc pulseq {} {\n"
" puts \"There was no pulseq section in the input file!\"\n"
"}\n"
"\n"
"\n"
"\n"
"\n"
"\n"
"\n"
"\n"
;
/* EOF */
/* This file has been generated from the following Tcl source file(s):
* ftools.tcl
* on Thu Sep 23 13:41:47 CEST 2010 by zdenek
*/
char ftools_tcl[] =
"\n"
"proc fexpr {desc reexpr imexpr} { \n"
" set reex [concat expr $reexpr]\n"
" set imex [concat expr $imexpr]\n"
" set np [fget $desc -np]\n"
" set ni [fget $desc -ni]\n"
" if {$ni > 1} {set np [expr $np*$ni]}\n"
" for {set i 1} {$i <= $np} {incr i} {\n"
" set c [findex $desc $i]\n"
" set re [lindex $c 0]\n"
" set im [lindex $c 1]\n"
" set kre [eval $reex]\n"
" set kim [eval $imex]\n"
" fsetindex $desc $i $kre $kim\n"
" }\n"
"}\n"
"\n"
;
/* EOF */
/* This file has been generated from the following Tcl source file(s):
* misc.tcl
* on Thu Sep 23 13:41:47 CEST 2010 by zdenek
*/
char misc_tcl[] =
"\n"
"\n"
"proc csapar {s1 s2 s3} {\n"
" set iso [expr ($s1+$s2+$s3)/3.0]\n"
"\n"
" set v [list [expr abs($s1-$iso)] [expr abs($s2-$iso)] [expr abs($s3-$iso)]]\n"
" set a [list $s1 $s2 $s3]\n"
" \n"
" if [expr [lindex $v 0] > [lindex $v 1] ] {\n"
" set v [list [lindex $v 1] [lindex $v 0] [lindex $v 2]]\n"
" set a [list [lindex $a 1] [lindex $a 0] [lindex $a 2]]\n"
" }\n"
"\n"
" if [expr [lindex $v 1] > [lindex $v 2] ] {\n"
" set v [list [lindex $v 0] [lindex $v 2] [lindex $v 1]]\n"
" set a [list [lindex $a 0] [lindex $a 2] [lindex $a 1]]\n"
" }\n"
" if [expr [lindex $v 0] > [lindex $v 1] ] {\n"
" set v [list [lindex $v 1] [lindex $v 0] [lindex $v 2]]\n"
" set a [list [lindex $a 1] [lindex $a 0] [lindex $a 2]]\n"
" }\n"
"\n"
" if [expr [lindex $v 1] > [lindex $v 2] ] {\n"
" set v [list [lindex $v 0] [lindex $v 2] [lindex $v 1]]\n"
" set a [list [lindex $a 0] [lindex $a 2] [lindex $a 1]]\n"
" }\n"
" set z [lindex $a 2]\n"
" set y [lindex $a 0]\n"
" set x [lindex $a 1]\n"
" \n"
" set aniso [expr $z-$iso ]\n"
" set eta [expr double($y-$x)/$aniso ];\n"
" return [list $iso $aniso $eta]\n"
"}\n"
"\n"
"proc csaprinc {iso aniso eta} {\n"
" set zz [expr $aniso + $iso]\n"
" set xx [expr $iso-$aniso*(1.0+$eta)/2.0]\n"
" set yy [expr $xx + $eta*$aniso]\n"
" return [list $xx $yy $zz]\n"
"}\n"
"\n"
"\n"
"proc putmatrix {m {fm \"%9.3g\"}} {\n"
" foreach i $m {\n"
" foreach j $i {\n"
" if {[llength $j] == 2} {\n"
" puts -nonewline [format \"($fm,$fm) \" [lindex $j 0] [lindex $j 1]]\n"
" } else {\n"
" puts -nonewline [format $fm $j]\n"
" }\n"
" }\n"
" puts \"\"\n"
" }\n"
"}\n"
"\n"
"\n"
"\n"
"proc contourplot {file xlabel ylabel} {\n"
" set f [open $file.gnu w]\n"
" puts $f \"\n"
" set param \n"
" set view 0,0,1\n"
" set cntrparam bspline\n"
" set cntrparam levels 10\n"
" set nosurface\n"
" set xlabel '$xlabel'\n"
" set ylabel '$ylabel'\n"
" set contour\n"
" set term post\n"
" set output '$file.ps'\n"
" splot '$file' w l\n"
" \"\n"
" close $f\n"
" exec gnuplot $file.gnu\n"
" puts \"Generated: $file.ps\"\n"
"}\n"
"\n"
"proc 2dplot {file xlabel ylabel {title {}}} {\n"
"\n"
" set f [open $file.gnu w]\n"
" puts $f \"\n"
" set term post\n"
" set param\n"
" set view 75,20,1\n"
" set contour\n"
" set title '$title'\n"
" set xlabel '$xlabel'\n"
" set ylabel '$ylabel'\n"
" set output '${file}.ps'\n"
" plot '$file' w l\n"
" \"\n"
" close $f\n"
" exec gnuplot $file.gnu\n"
" puts \"Generated: ${file}.ps\"\n"
"}\n"
"\n"
"\n"
"proc 3dplot {file xlabel ylabel {zrange {}}} {\n"
"\n"
" set zrng {}\n"
" if {[llength $zrange] == 2} {\n"
" set zrng \"set zrange \\[[join $zrange :]\\]\"\n"
" }\n"
" set f [open $file.gnu w]\n"
" puts $f \"\n"
" set term post\n"
" set param\n"
" $zrng\n"
" set view 75,20,1\n"
" set contour\n"
" set xlabel '$xlabel'\n"
" set ylabel '$ylabel'\n"
" set output '${file}-3d.ps'\n"
" splot '$file' w l\n"
" \"\n"
" close $f\n"
" exec gnuplot $file.gnu\n"
" puts \"Generated: ${file}-3d.ps\"\n"
"}\n"
"proc simview {args} {\n"
" puts \"Saved files: $args\"\n"
"}\n"
;
/* EOF */
/* This file has been generated from the following Tcl source file(s):
* rfshapes.tcl
* on Thu Sep 23 13:41:47 CEST 2010 by zdenek
*/
char rfshapes_tcl[] =
"\n"
"proc shape2fid {{shape -1} {arg1 \"\"} {arg2 \"\"}} {\n"
" if {$shape == -1} {\n"
" puts stderr \"Usage: <desc> shape2fid <shape> <name> ?<duration>? ?(-ap|-apw|-xy)?\\n\"\n"
" puts stderr \"where <desc> is the SIMPSON file descriptor returned by the command.\"\n"
" puts stderr \" <shape> is the shape descriptor.\"\n"
" puts stderr \" <duration> is the duration of the shape (optional). If not specified\"\n"
" puts stderr \" it defaults to the number of points in the shape.\"\n"
" puts stderr \" -ap creates the fid as amplitude/phase in the real/imaginary part.\"\n"
" puts stderr \" -apw as above but with the phase wrapped to modulo 360 degrees.\"\n"
" puts stderr \" -xy creates the fid with x-y components (default).\"\n"
" exit\n"
" }\n"
" set type 1\n"
" if {$arg1 == \"-ap\" || $arg2 == \"-ap\"} {set type 2}\n"
" if {$arg1 == \"-apw\" || $arg2 == \"-apw\"} {set type 3}\n"
" set sw 1\n"
" if {$arg1 != \"\" && [string is double $arg1]} {\n"
" set sw [expr 1.0/$arg1]\n"
" } elseif {$arg2 != \"\" && [string is double $arg2]} {\n"
" set sw [expr 1.0/$arg2]\n"
" }\n"
" if { [catch {shape_len $shape} np] } {\n"
" puts stderr \"shape2fid error: shape does not exist\"\n"
" exit\n"
" }\n"
" set f [fcreate -type fid -sw $sw -np $np -ref 0]\n"
" set i 1\n"
" switch $type {\n"
" 1 {\n"
" set d2r [expr 3.1415927/180]\n"
" foreach l [shape2list $shape] {\n"
" fsetindex $f $i [expr cos($d2r*[lindex $l 1])*[lindex $l 0]] \\\n"
" [expr sin($d2r*[lindex $l 1])*[lindex $l 0]]\n"
" incr i\n"
" }\n"
" }\n"
" 2 {\n"
" foreach l [shape2list $shape] {\n"
" fsetindex $f $i [lindex $l 0] [lindex $l 1]\n"
" incr i\n"
" }\n"
" }\n"
" 3 {\n"
" foreach l [shape2list $shape] {\n"
" set ph [lindex $l 1]\n"
" set ph [expr fmod($ph, 360)]\n"
" if {$ph < 0} {set ph [expr $ph + 360]}\n"
" fsetindex $f $i [lindex $l 0] $ph\n"
" incr i\n"
" }\n"
" }\n"
" }\n"
" return $f\n"
"}\n"
"\n"
"proc shape2varian {{shape -1} {name -1} {maxrf -1}} {\n"
" global par\n"
" if {$name == -1} {\n"
" puts stderr \"Usage: shape2varian <shape> <name> ?<maxrf>?\"\n"
" exit\n"
" }\n"
" if { [catch {shape_len $shape} np] } {\n"
" puts stderr \"shape2varian error: shape does not exist\"\n"
" exit 1\n"
" }\n"
" if {$maxrf == -1} {\n"
" set maxrf [shape_ampl $shape -max]\n"
" }\n"
" set fp [open $name w]\n"
" puts $fp \"# Shape generated by SIMPSON $::simpson_version\"\n"
" puts $fp \"# From file: $par(name)\"\n"
" puts $fp \"# Date: [clock format [clock seconds]]\"\n"
" puts $fp \"# Points in shape: $np\"\n"
" foreach l [shape2list $shape] {\n"
" set ph [lindex $l 1]\n"
" set ph [expr fmod($ph, 360)]\n"
" if {$ph < 0} {set ph [expr $ph + 360]}\n"
" puts $fp [format \"%10.1f %10.1f\\t 1.0\" $ph \\\n"
" [expr round([lindex $l 0]/double($maxrf)*1023.0)]]\n"
" }\n"
" \n"
"}\n"
"\n"
"proc shape2bruker {{shape -1} {name -1} {maxrf -1}} {\n"
" global par\n"
" if {$name == -1} {\n"
" puts stderr \"Usage: shape2bruker <shape> <name> ?<maxrf>?\"\n"
" exit\n"
" }\n"
" if { [catch {shape_len $shape} np] } {\n"
" puts stderr \"shape2bruker error: shape does not exist\"\n"
" exit 1\n"
" }\n"
" if {$maxrf == -1} {\n"
" set maxrf [shape_ampl $shape -max]\n"
" }\n"
" \n"
" set fp [open $name w]\n"
" puts $fp \"##TITLE= Shape genereted from file: $par(name)\"\n"
" puts $fp \"##USAGE= Use for OC-optimized transfer/building block\"\n"
" puts $fp \"##JCAMP-DX= 5.00 \\$\\$ Bruker JCAMP library\"\n"
" puts $fp \"##DATA TYPE= Shape Data\"\n"
" puts $fp \"##ORIGIN= SIMPSON $::simpson_version\"\n"
" puts $fp \"##DATE= [clock format [clock seconds] -f \"%D\"]\"\n"
" puts $fp \"##TIME= [clock format [clock seconds] -f \"%T\"]\"\n"
" puts $fp \"##MINX= 0.000000e+00\"\n"
" puts $fp \"##MAXX= 1.000000e+02\"\n"
" puts $fp \"##MINY= 0.000000e+00\"\n"
" puts $fp \"##MAXY= 3.600000e+02\"\n"
" puts $fp \"##\\$SHAPE_EXMODE= None\"\n"
" puts $fp \"##\\$SHAPE_TOTROT= 0.000000e+00\"\n"
" puts $fp \"##\\$SHAPE_BWFAC= 0.000000e+00\"\n"
" puts $fp \"##\\$SHAPE_INTEGFAC= 0.000000e+00\"\n"
" puts $fp \"##\\$SHAPE_MODE= 1\"\n"
" puts $fp \"##NPOINTS= $np\"\n"
" puts $fp \"##XYPOINTS= (XY..XY)\"\n"
" foreach l [shape2list $shape] {\n"
" set ph [lindex $l 1]\n"
" set ph [expr fmod($ph, 360)]\n"
" if {$ph < 0} {set ph [expr $ph + 360]}\n"
" puts $fp [format \"%.6e, %.6e\" \\\n"
" [expr [lindex $l 0]/double($maxrf)*100.0] $ph]\n"
" }\n"
" puts $fp \"##END= \"\n"
" close $fp\n"
"}\n"
;
/* EOF */
/* This file has been generated from the following Tcl source file(s):
* relax.tcl
* on Thu Sep 23 13:41:47 CEST 2010 by zdenek
*/
char relax_tcl[] =
"\n"
"proc relax { data } {\n"
" global relax par\n"
" \n"
" set gm_ok { none spherical_top symmetric_top asymmetric_top }\n"
" set lm_ok { rigid model_free model_free_ext diffusion_on_a_cone diffusion_in_a_cone 3_sites_jump }\n"
" set cc_ok { shift dipole quadrupole }\n"
" set auto 0\n"
" set cross 0\n"
" \n"
" set data [split $data \"\\n\"]\n"
" foreach lst $data {\n"
" if [string match #* [string trimleft $lst]] continue\n"
" set nam [lindex $lst 0]\n"
" if ![string length $nam] continue\n"
"\n"
" switch -exact $nam {\n"
" global_motion {\n"
" set dum [lindex $lst 1]\n"
" if {[lsearch -exact $gm_ok $dum]==-1} {\n"
" puts stderr \"error: unknown global motion '$dum' in relax section, must be one\" \n"
" set f [join $gm_ok {, }]\n"
" puts stderr \" of $f\"\n"
" exit\n"
" }\n"
" if [info exists relax($nam)] {\n"
" puts stderr \"error: '$nam' already exists in array relax\"\n"
" exit\n"
" }\n"
" set relax($nam) [lrange $lst 1 9999]\n"
" }\n"
" shift {\n"
" set dum \"$nam\\_[lindex $lst 1]\"\n"
" set dum2 [lindex $lst 2]\n"
" if {[lsearch -exact $lm_ok $dum2]==-1} {\n"
" set dum1 [regsub -all {_} $dum { }]\n"
" puts stderr \"error: unknown local motion '$dum2' for '$dum1' in relax section, \" \n"
" puts stderr \" must be one of [join [lrange $lm_ok 0 3] {, }],\"\n"
" puts stderr \" [join [lrange $lm_ok 4 10] {, }]\"\n"
" exit\n"
" }\n"
" if [info exists relax($dum)] {\n"
" puts stderr \"error: '$dum' already exists in array relax\"\n"
" exit\n"
" }\n"
" set relax($dum) [lrange $lst 2 9999]\n"
" incr auto\n"
" }\n"
" dipole {\n"
" set dum \"$nam\\_[lindex $lst 1]_[lindex $lst 2]\"\n"
" set dum2 [lindex $lst 3]\n"
" if {[lsearch -exact $lm_ok $dum2]==-1} {\n"
" set dum1 [regsub -all {_} $dum { }]\n"
" puts stderr \"error: unknown local motion '$dum2' for '$dum1' in relax section, \" \n"
" puts stderr \" must be one of [join [lrange $lm_ok 0 3] {, }],\"\n"
" puts stderr \" [join [lrange $lm_ok 4 10] {, }]\"\n"
" exit\n"
" }\n"
" if [info exists relax($dum)] {\n"
" puts stderr \"error: '$dum' already exists in array relax\"\n"
" exit\n"
" }\n"
" set relax($dum) [lrange $lst 3 9999]\n"
" incr auto\n"
" }\n"
" quadrupole {\n"
" set dum \"$nam\\_[lindex $lst 1]\"\n"
" set dum2 [lindex $lst 2]\n"
" if {[lsearch -exact $lm_ok $dum2]==-1} {\n"
" set dum1 [regsub -all {_} $dum { }]\n"
" puts stderr \"error: unknown local motion '$dum2' for '$dum1' in relax section, \" \n"
" puts stderr \" must be one of [join [lrange $lm_ok 0 3] {, }],\"\n"
" puts stderr \" [join [lrange $lm_ok 4 10] {, }]\"\n"
" exit\n"
" }\n"
" if [info exists relax($dum)] {\n"
" puts stderr \"error: '$dum' already exists in array relax\"\n"
" exit\n"
" }\n"
" set relax($dum) [lrange $lst 2 9999]\n"
" incr auto\n"
" }\n"
" random_field {\n"
" set dum \"$nam\\_[lindex $lst 1]\"\n"
" if [info exists relax($dum)] {\n"
" puts stderr \"error: '$dum' already exists in array relax\"\n"
" exit\n"
" }\n"
" set relax($dum) [lrange $lst 2 9999]\n"
" incr auto\n"
" }\n"
" cross_correlation {\n"
" puts stderr \"error: cross correlation not implemented yet!!!\"\n"
" exit\n"
" if [info exists relax($nam)] {\n"
" puts stderr \"error: '$nam' already exists in array relax\"\n"
" exit\n"
" }\n"
" set relax($nam) [lrange $lst 1 9999]\n"
" incr cross\n"
" }\n"
" default {\n"
" puts stderr \"error: unknown name '$nam' in relax section, must be one\"\n"
" puts \" of global_motion, shift, dipole, quadrupole, random_field,\"\n"
" puts \" cross_correlation\"\n"
" exit\n"
" }\n"
" \n"
" }\n"
" }\n"
" \n"
" if {[lsearch -exact [array names relax] global_motion] == -1} {\n"
" set relax(global_motion) none\n"
" }\n"
" set relax(auto) $auto\n"
" set relax(cross) $cross\n"
"\n"
"}\n"
;
/* EOF */
/* This file has been generated from the following Tcl source file(s):
* slave.tcl
* on Thu Sep 23 13:41:47 CEST 2010 by zdenek
*/
char slave_tcl[] =
"\n"
"proc putmatrix {m {fm \"%9.3g\"}} {\n"
" foreach i $m {\n"
" foreach j $i {\n"
" if {[llength $j] == 2} {\n"
" puts -nonewline [format \"($fm,$fm) \" [lindex $j 0] [lindex $j 1]]\n"
" } else {\n"
" puts -nonewline [format $fm $j]\n"
" }\n"
" }\n"
" puts \"\"\n"
" }\n"
"}\n"
"\n"
"\n"
"proc par {data} { \n"
"\n"
"}\n"
"\n"
"proc spinsys {data} { \n"
"\n"
"}\n"
;
/* EOF */
TCLCODE tclcode_pointers[] = {
{"simpson", simpson_tcl},
{"ftools", ftools_tcl},
{"misc", misc_tcl},
{"rfshapes", rfshapes_tcl},
{"relax", relax_tcl},
{"slave", slave_tcl},
{"", (char*)0}
};