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root/group/trunk/OOPSE-4/src/io/Globals.cpp
Revision: 1490
Committed: Fri Sep 24 04:16:43 2004 UTC (19 years, 9 months ago) by gezelter
File size: 44303 byte(s)
Log Message: 
Import of OOPSE v. 2.0

File Contents

# Content
1 #include <stdlib.h>
2 #include <stdio.h>
3 #include <string.h>
4
5 #include "Globals.hpp"
6 #include "simError.h"
7 #ifdef IS_MPI
8 #include "mpiBASS.h"
9 #endif // is_mpi
10
11 /*
12 * The following section lists all of the defined tokens for the
13 * gloabal assignment statements. All are prefixed with a G_ to avoid
14 * stepping on any previously defined enumerations.
15 *
16 * NOTE: tokens start at 1, 0 is a resrved token number
17 */
18
19 //required parameters
20 #define G_FORCEFIELD 1
21 #define G_NCOMPONENTS 2
22 #define G_TARGETTEMP 3
23 #define G_ENSEMBLE 4
24 #define G_DT 5
25 #define G_RUNTIME 6
26
27 //optional parameters
28 #define G_INITIALCONFIG 7
29 #define G_FINALCONFIG 8
30 #define G_NMOL 9
31 #define G_DENSITY 10
32 #define G_BOX 11
33 #define G_BOXX 12
34 #define G_BOXY 13
35 #define G_BOXZ 14
36 #define G_SAMPLETIME 15
37 #define G_STATUSTIME 16
38 #define G_RCUT 17
39 #define G_RSW 18
40 #define G_DIELECTRIC 19
41 #define G_TEMPSET 20
42 #define G_THERMALTIME 21
43 #define G_USEPBC 22
44 #define G_MIXINGRULE 23
45 #define G_USERF 24
46 #define G_TARGETPRESSURE 25
47 #define G_TAUTHERMOSTAT 26
48 #define G_TAUBAROSTAT 27
49 #define G_ZCONSTIME 28
50 #define G_NZCONSTRAINTS 29
51 #define G_ZCONSTOL 30
52 #define G_ZCONSFORCEPOLICY 31
53 #define G_SEED 32
54 #define G_RESETTIME 33
55 #define G_USEINITTIME 34
56 #define G_USEINIT_XS_STATE 35
57 #define G_ORTHOBOXTOLERANCE 36
58 #define G_MINIMIZER 37
59 #define G_MIN_MAXITER 38
60 #define G_MIN_WRITEFRQ 39
61 #define G_MIN_STEPSIZE 40
62 #define G_MIN_FTOL 41
63 #define G_MIN_GTOL 42
64 #define G_MIN_LSTOL 43
65 #define G_MIN_LSMAXITER 44
66 #define G_ZCONSGAP 45
67 #define G_ZCONSFIXTIME 46
68 #define G_ZCONSUSINGSMD 47
69 #define G_USE_SOLID_THERM_INT 48
70 #define G_USE_LIQUID_THERM_INT 49
71 #define G_THERM_INT_LAMBDA 50
72 #define G_THERM_INT_K 51
73 #define G_FORCEFIELD_VARIANT 52
74
75 Globals::Globals(){
76 initalize();
77 }
78
79 Globals::~Globals(){
80 int i;
81
82 for( i=0; i<hash_size; i++ ){
83 if( command_table[i] != NULL ) delete command_table[i];
84 }
85 delete[] command_table;
86
87 if( components != NULL ){
88 for( i=0; i<n_components; i++ ) delete components[i];
89 delete[] components;
90 }
91 }
92
93 void Globals::initalize(){
94 int i;
95
96 hash_size = 23;
97 hash_shift = 4;
98
99 components = NULL;
100
101 command_table = new LinkedCommand*[hash_size];
102 for( i=0; i<hash_size; i++ ) command_table[i] = NULL;
103
104 addHash( "forceField", G_FORCEFIELD );
105 addHash( "nComponents", G_NCOMPONENTS );
106 addHash( "targetTemp", G_TARGETTEMP );
107 addHash( "ensemble", G_ENSEMBLE );
108
109 addHash( "dt", G_DT );
110 addHash( "runTime", G_RUNTIME );
111
112 addHash( "initialConfig", G_INITIALCONFIG );
113 addHash( "finalConfig", G_FINALCONFIG );
114 addHash( "nMol", G_NMOL );
115 addHash( "density", G_DENSITY );
116 addHash( "box", G_BOX );
117 addHash( "boxX", G_BOXX );
118 addHash( "boxY", G_BOXY );
119 addHash( "boxZ", G_BOXZ );
120 addHash( "sampleTime", G_SAMPLETIME );
121 addHash( "resetTime", G_RESETTIME );
122 addHash( "statusTime", G_STATUSTIME );
123 addHash( "cutoffRadius", G_RCUT );
124 addHash( "switchingRadius", G_RSW );
125 addHash( "dielectric", G_DIELECTRIC );
126 addHash( "tempSet", G_TEMPSET );
127 addHash( "thermalTime", G_THERMALTIME );
128 addHash( "mixingRule", G_MIXINGRULE);
129 addHash( "usePeriodicBoundaryConditions", G_USEPBC);
130 addHash( "useReactionField", G_USERF );
131 addHash( "targetPressure", G_TARGETPRESSURE);
132 addHash( "tauThermostat", G_TAUTHERMOSTAT);
133 addHash( "tauBarostat", G_TAUBAROSTAT);
134 addHash( "zconsTime", G_ZCONSTIME);
135 addHash( "nZconstraints", G_NZCONSTRAINTS);
136 addHash( "zconsTol", G_ZCONSTOL);
137 addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY);
138 addHash( "seed", G_SEED);
139 addHash( "useInitialTime", G_USEINITTIME);
140 addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE);
141 addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE);
142 addHash( "minimizer", G_MINIMIZER);
143 addHash( "minimizerMaxIter", G_MIN_MAXITER);
144 addHash( "minimizerWriteFrq", G_MIN_WRITEFRQ);
145 addHash( "minimizerStepSize", G_MIN_STEPSIZE);
146 addHash( "minimizerFTol", G_MIN_FTOL);
147 addHash( "minimizerGTol", G_MIN_GTOL);
148 addHash( "minimizerLSTol", G_MIN_LSTOL);
149 addHash( "minimizerLSMaxIter", G_MIN_LSMAXITER);
150 addHash( "zconsGap", G_ZCONSGAP);
151 addHash( "zconsFixtime", G_ZCONSFIXTIME);
152 addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
153 addHash( "useSolidThermInt", G_USE_SOLID_THERM_INT);
154 addHash( "useLiquidThermInt", G_USE_LIQUID_THERM_INT);
155 addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA);
156 addHash( "thermodynamicIntegrationK", G_THERM_INT_K);
157 addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT);
158
159 strcpy( mixingRule,"standard"); //default mixing rules to standard.
160 usePBC = 1; //default periodic boundry conditions to on
161 useRF = 0;
162 useInitTime = 0; // default to pull init time from the init file
163 useInitXSstate = 0; // default to pull the extended state from the init file
164 orthoBoxTolerance = 1E-6;
165 useSolidThermInt = 0; // default solid-state thermodynamic integration to off
166 useLiquidThermInt = 0; // default liquid thermodynamic integration to off
167
168 have_force_field = 0;
169 have_n_components = 0;
170 have_target_temp = 0;
171 have_ensemble = 0;
172 have_dt = 0;
173 have_run_time = 0;
174
175 have_initial_config = 0;
176 have_final_config = 0;
177 have_n_mol = 0;
178 have_density = 0;
179 have_box = 0;
180 have_box_x = 0;
181 have_box_y = 0;
182 have_box_y = 0;
183 have_box_z = 0;
184 have_sample_time = 0;
185 have_status_time = 0;
186 have_reset_time = 0;
187 have_thermal_time = 0;
188 have_rcut = 0;
189 have_rsw = 0;
190 have_dielectric = 0;
191 have_tempSet = 0;
192 have_target_pressure =0;
193 have_q_mass = 0;
194 have_tau_thermostat = 0;
195 have_tau_barostat = 0;
196 have_zcons_time = 0;
197 have_n_zConstraints = 0;
198 have_zConstraints = 0;
199 have_zcons_tol = 0;
200 have_zcons_gap = 0;
201 have_zcons_fixtime = 0;
202 have_zcons_using_smd = 0;
203 have_seed = 0;
204 have_minimizer = 0;
205 have_minimizer_maxiteration = 0;
206 have_minimizer_writefrq = 0;
207 have_minimizer_stepsize = 0;
208 have_minimizer_ftol = 0;
209 have_minimizer_gtol = 0;
210 have_minimizer_ls_tol = 0;
211 have_minimizer_ls_maxiteration = 0;
212 have_thermodynamic_integration_lambda = 0;
213 have_thermodynamic_integration_k = 0;
214 have_forcefield_variant = 0;
215
216 }
217
218 int Globals::newComponent( event* the_event ){
219
220 current_component = new Component;
221 int index = the_event->evt.blk_index;
222 char err[200];
223
224 if( have_n_components && index < n_components )
225 components[index] = current_component;
226 else{
227 if( have_n_components ){
228 sprintf( err, "meta-data parsing error: %d out of nComponents range",
229 index );
230 the_event->err_msg = strdup( err );
231 return 0;
232 }
233 else{
234 the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
235 " first component declaration." );
236 return 0;
237 }
238 }
239
240 return 1;
241 }
242
243
244
245 int Globals::componentAssign( event* the_event ){
246
247 switch( the_event->evt.asmt.asmt_type ){
248
249 case STRING:
250 return current_component->assignString( the_event->evt.asmt.lhs,
251 the_event->evt.asmt.rhs.sval,
252 &(the_event->err_msg));
253 break;
254
255 case DOUBLE:
256 return current_component->assignDouble( the_event->evt.asmt.lhs,
257 the_event->evt.asmt.rhs.dval,
258 &(the_event->err_msg));
259 break;
260
261 case INT:
262 return current_component->assignInt( the_event->evt.asmt.lhs,
263 the_event->evt.asmt.rhs.ival,
264 &(the_event->err_msg));
265 break;
266
267 default:
268 the_event->err_msg = strdup( "Globals error. Invalid component"
269 " assignment type" );
270 return 0;
271 break;
272 }
273 return 0;
274 }
275
276 int Globals::componentEnd( event* the_event ){
277
278 the_event->err_msg = current_component->checkMe();
279 if( the_event->err_msg != NULL ) return 0;
280
281 return 1;
282 }
283
284 int Globals::newZconstraint( event* the_event ){
285
286
287 int index = the_event->evt.blk_index;
288 char err[200];
289 current_zConstraint = new ZconStamp( index );
290
291 have_zConstraints = 1;
292
293 if( have_n_zConstraints && index < n_zConstraints )
294 zConstraints[index] = current_zConstraint;
295 else{
296 if( have_n_zConstraints ){
297 sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
298 index );
299 the_event->err_msg = strdup( err );
300 return 0;
301 }
302 else{
303 the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
304 " not given before"
305 " first zConstraint declaration." );
306 return 0;
307 }
308 }
309
310 return 1;
311 }
312
313
314
315 int Globals::zConstraintAssign( event* the_event ){
316
317 switch( the_event->evt.asmt.asmt_type ){
318
319 case STRING:
320 return current_zConstraint->assignString( the_event->evt.asmt.lhs,
321 the_event->evt.asmt.rhs.sval,
322 &(the_event->err_msg));
323 break;
324
325 case DOUBLE:
326 return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
327 the_event->evt.asmt.rhs.dval,
328 &(the_event->err_msg));
329 break;
330
331 case INT:
332 return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
333 the_event->evt.asmt.rhs.ival,
334 &(the_event->err_msg));
335 break;
336
337 default:
338 the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
339 " assignment type" );
340 return 0;
341 break;
342 }
343 return 0;
344 }
345
346 int Globals::zConstraintEnd( event* the_event ){
347
348 the_event->err_msg = current_zConstraint->checkMe();
349 if( the_event->err_msg != NULL ) return 0;
350
351 return 1;
352 }
353
354 int Globals::globalAssign( event* the_event ){
355
356 int key;
357 int token;
358 interface_assign_type the_type = the_event->evt.asmt.asmt_type;
359 char* lhs = the_event->evt.asmt.lhs;
360 char err[300];
361
362 token = 0;
363 key = hash( lhs );
364 if( command_table[key] != NULL ) token = command_table[key]->match( lhs );
365
366 if( token ){
367
368 switch( token ){
369
370 case G_FORCEFIELD:
371 if( the_type == STRING ){
372 strcpy( force_field, the_event->evt.asmt.rhs.sval );
373 have_force_field = 1;
374 return 1;
375 }
376
377 the_event->err_msg =
378 strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
379 return 0;
380 break;
381
382 case G_NCOMPONENTS:
383 if( the_type == STRING ){
384 the_event->err_msg =
385 strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
386 return 0;
387 }
388
389 else if( the_type == DOUBLE ){
390 n_components = (int)the_event->evt.asmt.rhs.dval;
391 components = new Component*[n_components];
392 have_n_components = 1;
393 return 1;
394 }
395
396 else{
397 n_components = the_event->evt.asmt.rhs.ival;
398 components = new Component*[n_components];
399 have_n_components = 1;
400 return 1;
401 }
402 break;
403
404 case G_NZCONSTRAINTS:
405 if( the_type == STRING ){
406 the_event->err_msg =
407 strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
408 return 0;
409 }
410
411 else if( the_type == DOUBLE ){
412 n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
413 zConstraints = new ZconStamp*[n_zConstraints];
414 have_n_zConstraints = 1;
415 return 1;
416 }
417
418 else{
419 n_zConstraints = the_event->evt.asmt.rhs.ival;
420 zConstraints = new ZconStamp*[n_zConstraints];
421 have_n_zConstraints = 1;
422 return 1;
423 }
424 break;
425
426 case G_TARGETTEMP:
427 switch( the_type ){
428
429 case STRING:
430 the_event->err_msg =
431 strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
432 return 0;
433 break;
434
435 case DOUBLE:
436 target_temp = the_event->evt.asmt.rhs.dval;
437 have_target_temp = 1;
438 return 1;
439 break;
440
441 case INT:
442 target_temp = (double)the_event->evt.asmt.rhs.ival;
443 have_target_temp = 1;
444 return 1;
445 break;
446
447 default:
448 the_event->err_msg =
449 strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
450 return 0;
451 break;
452 }
453 break;
454
455 case G_ORTHOBOXTOLERANCE:
456 switch( the_type ){
457
458 case STRING:
459 the_event->err_msg =
460 strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
461 return 0;
462 break;
463
464 case DOUBLE:
465 orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
466 have_target_temp = 1;
467 return 1;
468 break;
469
470 case INT:
471 orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
472 have_target_temp = 1;
473 return 1;
474 break;
475
476 default:
477 the_event->err_msg =
478 strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
479 return 0;
480 break;
481 }
482 break;
483
484 case G_ENSEMBLE:
485 if( the_type == STRING ){
486 strcpy( ensemble, the_event->evt.asmt.rhs.sval );
487 have_ensemble = 1;
488 return 1;
489 }
490
491 the_event->err_msg =
492 strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
493 return 0;
494 break;
495
496 case G_MIXINGRULE:
497 if( the_type == STRING ){
498 strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
499 return 1;
500 }
501
502 the_event->err_msg =
503 strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
504 return 0;
505 break;
506
507 case G_DT:
508 switch( the_type ){
509
510 case STRING:
511 the_event->err_msg =
512 strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
513 return 0;
514 break;
515
516 case DOUBLE:
517 dt = the_event->evt.asmt.rhs.dval;
518 have_dt = 1;
519 return 1;
520 break;
521
522 case INT:
523 dt = (double)the_event->evt.asmt.rhs.ival;
524 have_dt = 1;
525 return 1;
526 break;
527
528 default:
529 the_event->err_msg =
530 strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
531 return 0;
532 break;
533 }
534 break;
535
536 case G_RUNTIME:
537 switch( the_type ){
538
539 case STRING:
540 the_event->err_msg =
541 strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
542 return 0;
543 break;
544
545 case DOUBLE:
546 run_time = the_event->evt.asmt.rhs.dval;
547 have_run_time = 1;
548 return 1;
549 break;
550
551 case INT:
552 run_time = (double)the_event->evt.asmt.rhs.ival;
553 have_run_time = 1;
554 return 1;
555 break;
556
557 default:
558 the_event->err_msg =
559 strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
560 return 0;
561 break;
562 }
563 break;
564
565 case G_INITIALCONFIG:
566 if( the_type == STRING ){
567 strcpy( initial_config, the_event->evt.asmt.rhs.sval );
568 have_initial_config = 1;
569 return 1;
570 }
571
572 the_event->err_msg =
573 strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
574 return 0;
575 break;
576
577 case G_FINALCONFIG:
578 if( the_type == STRING ){
579 strcpy( final_config, the_event->evt.asmt.rhs.sval );
580 have_final_config = 1;
581 return 1;
582 }
583
584 the_event->err_msg =
585 strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
586 return 0;
587 break;
588
589 case G_NMOL:
590 switch( the_type ){
591
592 case STRING:
593 the_event->err_msg =
594 strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
595 return 0;
596 break;
597
598 case DOUBLE:
599 n_mol = (int)the_event->evt.asmt.rhs.dval;
600 have_n_mol = 1;
601 return 1;
602 break;
603
604 case INT:
605 n_mol = the_event->evt.asmt.rhs.ival;
606 have_n_mol = 1;
607 return 1;
608 break;
609
610 default:
611 the_event->err_msg =
612 strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
613 return 0;
614 break;
615 }
616 break;
617
618 case G_DENSITY:
619 switch( the_type ){
620
621 case STRING:
622 the_event->err_msg =
623 strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
624 return 0;
625 break;
626
627 case DOUBLE:
628 density = the_event->evt.asmt.rhs.dval;
629 have_density = 1;
630 return 1;
631 break;
632
633 case INT:
634 density = (double)the_event->evt.asmt.rhs.ival;
635 have_density = 1;
636 return 1;
637 break;
638
639 default:
640 the_event->err_msg =
641 strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
642 return 0;
643 break;
644 }
645 break;
646
647 case G_BOX:
648 switch( the_type ){
649
650 case STRING:
651 the_event->err_msg =
652 strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
653 return 0;
654 break;
655
656 case DOUBLE:
657 box = the_event->evt.asmt.rhs.dval;
658 have_box = 1;
659 return 1;
660 break;
661
662 case INT:
663 box = (double)the_event->evt.asmt.rhs.ival;
664 have_box = 1;
665 return 1;
666 break;
667
668 default:
669 the_event->err_msg =
670 strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
671 return 0;
672 break;
673 }
674 break;
675
676 case G_BOXX:
677 switch( the_type ){
678
679 case STRING:
680 the_event->err_msg =
681 strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
682 return 0;
683 break;
684
685 case DOUBLE:
686 box_x = the_event->evt.asmt.rhs.dval;
687 have_box_x = 1;
688 return 1;
689 break;
690
691 case INT:
692 box_x = (double)the_event->evt.asmt.rhs.ival;
693 have_box_x = 1;
694 return 1;
695 break;
696
697 default:
698 the_event->err_msg =
699 strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
700 return 0;
701 break;
702 }
703 break;
704
705 case G_BOXY:
706 switch( the_type ){
707
708 case STRING:
709 the_event->err_msg =
710 strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
711 return 0;
712 break;
713
714 case DOUBLE:
715 box_y = the_event->evt.asmt.rhs.dval;
716 have_box_y = 1;
717 return 1;
718 break;
719
720 case INT:
721 box_y = (double)the_event->evt.asmt.rhs.ival;
722 have_box_y = 1;
723 return 1;
724 break;
725
726 default:
727 the_event->err_msg =
728 strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
729 return 0;
730 break;
731 }
732 break;
733
734 case G_BOXZ:
735 switch( the_type ){
736
737 case STRING:
738 the_event->err_msg =
739 strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
740 return 0;
741 break;
742
743 case DOUBLE:
744 box_z = the_event->evt.asmt.rhs.dval;
745 have_box_z = 1;
746 return 1;
747 break;
748
749 case INT:
750 box_z = (double)the_event->evt.asmt.rhs.ival;
751 have_box_z = 1;
752 return 1;
753 break;
754
755 default:
756 the_event->err_msg =
757 strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
758 return 0;
759 break;
760 }
761 break;
762
763 case G_SAMPLETIME:
764 switch( the_type ){
765
766 case STRING:
767 the_event->err_msg =
768 strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
769 return 0;
770 break;
771
772 case DOUBLE:
773 sample_time = the_event->evt.asmt.rhs.dval;
774 have_sample_time = 1;
775 return 1;
776 break;
777
778 case INT:
779 sample_time = (double)the_event->evt.asmt.rhs.ival;
780 have_sample_time = 1;
781 return 1;
782 break;
783
784 default:
785 the_event->err_msg =
786 strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
787 return 0;
788 break;
789 }
790 break;
791
792 case G_STATUSTIME:
793 switch( the_type ){
794
795 case STRING:
796 the_event->err_msg =
797 strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
798 return 0;
799 break;
800
801 case DOUBLE:
802 status_time = the_event->evt.asmt.rhs.dval;
803 have_status_time = 1;
804 return 1;
805 break;
806
807 case INT:
808 status_time = (double)the_event->evt.asmt.rhs.ival;
809 have_status_time = 1;
810 return 1;
811 break;
812
813 default:
814 the_event->err_msg =
815 strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
816 return 0;
817 break;
818 }
819 break;
820
821 case G_RESETTIME:
822 switch( the_type ){
823
824 case STRING:
825 the_event->err_msg =
826 strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
827 return 0;
828 break;
829
830 case DOUBLE:
831 resetTime = the_event->evt.asmt.rhs.dval;
832 have_reset_time = 1;
833 return 1;
834 break;
835
836 case INT:
837 resetTime = (double)the_event->evt.asmt.rhs.ival;
838 have_reset_time = 1;
839 return 1;
840 break;
841
842 default:
843 the_event->err_msg =
844 strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
845 return 0;
846 break;
847 }
848 break;
849
850 case G_THERMALTIME:
851 switch( the_type ){
852
853 case STRING:
854 the_event->err_msg =
855 strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
856 return 0;
857 break;
858
859 case DOUBLE:
860 thermal_time = the_event->evt.asmt.rhs.dval;
861 have_thermal_time = 1;
862 return 1;
863 break;
864
865 case INT:
866 thermal_time = (double)the_event->evt.asmt.rhs.ival;
867 have_thermal_time = 1;
868 return 1;
869 break;
870
871 default:
872 the_event->err_msg =
873 strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
874 return 0;
875 break;
876 }
877 break;
878
879 case G_RCUT:
880 switch( the_type ){
881
882 case STRING:
883 the_event->err_msg =
884 strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
885 return 0;
886 break;
887
888 case DOUBLE:
889 rcut = the_event->evt.asmt.rhs.dval;
890 have_rcut = 1;
891 return 1;
892 break;
893
894 case INT:
895 rcut = (double)the_event->evt.asmt.rhs.ival;
896 have_rcut = 1;
897 return 1;
898 break;
899
900 default:
901 the_event->err_msg =
902 strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
903 return 0;
904 break;
905 }
906 break;
907
908 case G_RSW:
909 switch( the_type ){
910
911 case STRING:
912 the_event->err_msg =
913 strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
914 return 0;
915 break;
916
917 case DOUBLE:
918 rsw = the_event->evt.asmt.rhs.dval;
919 have_rsw = 1;
920 return 1;
921 break;
922
923 case INT:
924 rsw = (double)the_event->evt.asmt.rhs.ival;
925 have_rsw = 1;
926 return 1;
927 break;
928
929 default:
930 the_event->err_msg =
931 strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
932 return 0;
933 break;
934 }
935 break;
936
937 case G_DIELECTRIC:
938 switch( the_type ){
939
940 case STRING:
941 the_event->err_msg =
942 strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
943 return 0;
944 break;
945
946 case DOUBLE:
947 dielectric = the_event->evt.asmt.rhs.dval;
948 have_dielectric = 1;
949 return 1;
950 break;
951
952 case INT:
953 dielectric = (double)the_event->evt.asmt.rhs.ival;
954 have_dielectric = 1;
955 return 1;
956 break;
957
958 default:
959 the_event->err_msg =
960 strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
961 return 0;
962 break;
963 }
964 break;
965
966 case G_TEMPSET:
967 if( the_type == STRING ){
968
969 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
970 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
971 else{
972 the_event->err_msg =
973 strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
974 return 0;
975 }
976 have_tempSet = 1;
977 return 1;
978 }
979
980 the_event->err_msg =
981 strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
982 return 0;
983 break;
984
985 case G_USEINITTIME:
986 if( the_type == STRING ){
987
988 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
989 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
990 else{
991 the_event->err_msg =
992 strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
993 return 0;
994 }
995 return 1;
996 }
997
998 the_event->err_msg =
999 strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1000 return 0;
1001 break;
1002
1003 case G_USEINIT_XS_STATE:
1004 if( the_type == STRING ){
1005
1006 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1007 useInitXSstate = 1;
1008 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1009 useInitXSstate = 0;
1010 else{
1011 the_event->err_msg =
1012 strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1013 return 0;
1014 }
1015 return 1;
1016 }
1017
1018 the_event->err_msg =
1019 strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1020 return 0;
1021 break;
1022
1023 case G_USEPBC:
1024 if( the_type == STRING ){
1025
1026 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1027 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1028 else{
1029 the_event->err_msg =
1030 strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1031 return 0;
1032 }
1033 return 1;
1034 }
1035
1036 the_event->err_msg =
1037 strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1038 return 0;
1039 break;
1040
1041 case G_USERF:
1042 if( the_type == STRING ){
1043
1044 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1045 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1046 else{
1047 the_event->err_msg =
1048 strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1049 return 0;
1050 }
1051 return 1;
1052 }
1053
1054 the_event->err_msg =
1055 strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1056 return 0;
1057 break;
1058
1059 case G_TARGETPRESSURE:
1060 switch( the_type ){
1061
1062 case STRING:
1063 the_event->err_msg =
1064 strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1065 return 0;
1066 break;
1067
1068 case DOUBLE:
1069 target_pressure = the_event->evt.asmt.rhs.dval;
1070 have_target_pressure = 1;
1071 return 1;
1072 break;
1073
1074 case INT:
1075 target_pressure = (double)the_event->evt.asmt.rhs.ival;
1076 have_target_pressure = 1;
1077 return 1;
1078 break;
1079
1080 default:
1081 the_event->err_msg =
1082 strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1083 return 0;
1084 break;
1085 }
1086 break;
1087
1088 case G_TAUTHERMOSTAT:
1089 switch( the_type ){
1090
1091 case STRING:
1092 the_event->err_msg =
1093 strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1094 return 0;
1095 break;
1096
1097 case DOUBLE:
1098 tau_thermostat = the_event->evt.asmt.rhs.dval;
1099 have_tau_thermostat = 1;
1100 return 1;
1101 break;
1102
1103 case INT:
1104 tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1105 have_tau_thermostat = 1;
1106 return 1;
1107 break;
1108
1109 default:
1110 the_event->err_msg =
1111 strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1112 return 0;
1113 break;
1114 }
1115 break;
1116
1117 case G_TAUBAROSTAT:
1118 switch( the_type ){
1119
1120 case STRING:
1121 the_event->err_msg =
1122 strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1123 return 0;
1124 break;
1125
1126 case DOUBLE:
1127 tau_barostat = the_event->evt.asmt.rhs.dval;
1128 have_tau_barostat = 1;
1129 return 1;
1130 break;
1131
1132 case INT:
1133 tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1134 have_tau_barostat = 1;
1135 return 1;
1136 break;
1137
1138 default:
1139 the_event->err_msg =
1140 strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1141 return 0;
1142 break;
1143 }
1144 break;
1145
1146 case G_ZCONSTIME:
1147 switch( the_type ){
1148
1149 case STRING:
1150 the_event->err_msg =
1151 strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1152 return 0;
1153 break;
1154
1155 case DOUBLE:
1156 zcons_time = the_event->evt.asmt.rhs.dval;
1157 have_zcons_time = 1;
1158 return 1;
1159 break;
1160
1161 case INT:
1162 zcons_time = (double)the_event->evt.asmt.rhs.ival;
1163 have_zcons_time = 1;
1164 return 1;
1165 break;
1166
1167 default:
1168 the_event->err_msg =
1169 strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1170 return 0;
1171 break;
1172 }
1173 break;
1174
1175 case G_ZCONSTOL:
1176 switch( the_type ){
1177
1178 case STRING:
1179 the_event->err_msg =
1180 strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1181 return 0;
1182 break;
1183
1184 case DOUBLE:
1185 zcons_tol = the_event->evt.asmt.rhs.dval;
1186 have_zcons_tol = 1;
1187 return 1;
1188 break;
1189
1190 case INT:
1191 zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1192 have_zcons_tol = 1;
1193 return 1;
1194 break;
1195
1196 default:
1197 the_event->err_msg =
1198 strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1199 return 0;
1200 break;
1201 }
1202 break;
1203
1204 case G_ZCONSFORCEPOLICY:
1205 switch( the_type ){
1206
1207 case STRING:
1208 strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1209
1210 for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1211 {
1212 zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1213 }
1214 have_zcons_force_policy = 1;
1215 return 1;
1216 break;
1217
1218 case DOUBLE:
1219 the_event->err_msg =
1220 strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1221 return 0;
1222 break;
1223
1224 case INT:
1225 the_event->err_msg =
1226 strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1227 return 0;
1228 break;
1229
1230 default:
1231 the_event->err_msg =
1232 strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1233 return 0;
1234 break;
1235 }
1236 break;
1237
1238 case G_ZCONSGAP:
1239 switch( the_type ){
1240
1241 case STRING:
1242 the_event->err_msg =
1243 strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1244 return 0;
1245 break;
1246
1247 case DOUBLE:
1248 zcons_gap = the_event->evt.asmt.rhs.dval;
1249 have_zcons_gap= 1;
1250 return 1;
1251 break;
1252
1253 case INT:
1254 zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1255 have_zcons_gap= 1;
1256 return 1;
1257 break;
1258
1259 default:
1260 the_event->err_msg =
1261 strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1262 return 0;
1263 break;
1264 }
1265 break;
1266
1267 case G_ZCONSFIXTIME:
1268 switch( the_type ){
1269
1270 case STRING:
1271 the_event->err_msg =
1272 strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1273 return 0;
1274 break;
1275
1276 case DOUBLE:
1277 zcons_fixtime= the_event->evt.asmt.rhs.dval;
1278 have_zcons_fixtime= 1;
1279 return 1;
1280 break;
1281
1282 case INT:
1283 zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1284 have_zcons_fixtime= 1;
1285 return 1;
1286 break;
1287
1288 default:
1289 the_event->err_msg =
1290 strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1291 return 0;
1292 break;
1293 }
1294 break;
1295
1296 case G_ZCONSUSINGSMD:
1297 switch( the_type ){
1298
1299 case STRING:
1300 the_event->err_msg =
1301 strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" );
1302 return 0;
1303 break;
1304
1305 case DOUBLE:
1306 the_event->err_msg =
1307 strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" );
1308 return 0;
1309 break;
1310
1311 case INT:
1312 zcons_using_smd= the_event->evt.asmt.rhs.ival;
1313 have_zcons_using_smd= 1;
1314 return 1;
1315 break;
1316
1317 default:
1318 the_event->err_msg =
1319 strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1320 return 0;
1321 break;
1322 }
1323 break;
1324
1325 case G_MINIMIZER:
1326 switch( the_type ){
1327
1328 case STRING:
1329 strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1330
1331 for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1332 zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1333 }
1334 have_minimizer= 1;
1335 return 1;
1336 break;
1337
1338 case DOUBLE:
1339 the_event->err_msg =
1340 strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1341 return 0;
1342 break;
1343
1344 case INT:
1345 the_event->err_msg =
1346 strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1347 return 0;
1348 break;
1349
1350 default:
1351 the_event->err_msg =
1352 strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1353 return 0;
1354 break;
1355 }
1356 break;
1357
1358 case G_MIN_MAXITER:
1359 switch( the_type ){
1360
1361 case STRING:
1362 the_event->err_msg =
1363 strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1364 return 1;
1365 break;
1366
1367 case DOUBLE:
1368 minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1369 have_minimizer_maxiteration = 1;
1370 return 1;
1371 break;
1372
1373 case INT:
1374 minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1375 have_minimizer_maxiteration = 1;
1376 return 1;
1377 break;
1378
1379 default:
1380 the_event->err_msg =
1381 strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1382 return 0;
1383 break;
1384 }
1385 break;
1386
1387 case G_MIN_WRITEFRQ:
1388 switch( the_type ){
1389
1390 case STRING:
1391 the_event->err_msg =
1392 strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not a double or int.\n" );
1393 return 1;
1394 break;
1395
1396 case DOUBLE:
1397 minimizer_writefrq= the_event->evt.asmt.rhs.dval;
1398 have_minimizer_writefrq = 1;
1399 return 1;
1400 break;
1401
1402 case INT:
1403 minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1404 have_minimizer_writefrq = 1;
1405 return 1;
1406 break;
1407
1408 default:
1409 the_event->err_msg =
1410 strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1411 return 0;
1412 break;
1413 }
1414 break;
1415
1416 case G_MIN_STEPSIZE:
1417 switch( the_type ){
1418
1419 case STRING:
1420 the_event->err_msg =
1421 strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1422 return 1;
1423 break;
1424
1425 case DOUBLE:
1426 minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1427 have_minimizer_stepsize = 1;
1428 return 1;
1429 break;
1430
1431 case INT:
1432 minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1433 have_minimizer_stepsize = 1;
1434 return 1;
1435 break;
1436
1437 default:
1438 the_event->err_msg =
1439 strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1440 return 0;
1441 break;
1442 }
1443 break;
1444
1445 case G_MIN_FTOL:
1446 switch( the_type ){
1447
1448 case STRING:
1449 the_event->err_msg =
1450 strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1451 return 1;
1452 break;
1453
1454 case DOUBLE:
1455 minimizer_ftol= the_event->evt.asmt.rhs.dval;
1456 have_minimizer_ftol = 1;
1457 return 1;
1458 break;
1459
1460 case INT:
1461 minimizer_ftol= the_event->evt.asmt.rhs.ival;
1462 have_minimizer_ftol = 1;
1463 return 1;
1464 break;
1465
1466 default:
1467 the_event->err_msg =
1468 strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1469 return 0;
1470 break;
1471 }
1472 break;
1473
1474 case G_MIN_GTOL:
1475 switch( the_type ){
1476
1477 case STRING:
1478 the_event->err_msg =
1479 strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1480 return 1;
1481 break;
1482
1483 case DOUBLE:
1484 minimizer_gtol= the_event->evt.asmt.rhs.dval;
1485 have_minimizer_gtol = 1;
1486 return 1;
1487 break;
1488
1489 case INT:
1490 minimizer_gtol= the_event->evt.asmt.rhs.ival;
1491 have_minimizer_gtol = 1;
1492 return 1;
1493 break;
1494
1495 default:
1496 the_event->err_msg =
1497 strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1498 return 0;
1499 break;
1500 }
1501 break;
1502
1503 case G_MIN_LSMAXITER:
1504 switch( the_type ){
1505
1506 case STRING:
1507 the_event->err_msg =
1508 strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not a double or int.\n" );
1509 return 1;
1510 break;
1511
1512 case DOUBLE:
1513 minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval;
1514 have_minimizer_ls_maxiteration = 1;
1515 return 1;
1516 break;
1517
1518 case INT:
1519 minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1520 have_minimizer_ls_maxiteration = 1;
1521 return 1;
1522 break;
1523
1524 default:
1525 the_event->err_msg =
1526 strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1527 return 0;
1528 break;
1529 }
1530 break;
1531
1532 case G_MIN_LSTOL:
1533 switch( the_type ){
1534
1535 case STRING:
1536 the_event->err_msg =
1537 strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1538 return 1;
1539 break;
1540
1541 case DOUBLE:
1542 minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1543 have_minimizer_ls_tol = 1;
1544 return 1;
1545 break;
1546
1547 case INT:
1548 minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1549 have_minimizer_ls_tol = 1;
1550 return 1;
1551 break;
1552
1553 default:
1554 the_event->err_msg =
1555 strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1556 return 0;
1557 break;
1558 }
1559 break;
1560
1561 // add more token cases here.
1562 case G_SEED:
1563 switch( the_type ){
1564
1565 case STRING:
1566 the_event->err_msg =
1567 strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1568 return 0;
1569 return 0;
1570 break;
1571
1572 case DOUBLE:
1573 have_seed = 1;
1574 seed = (int)the_event->evt.asmt.rhs.dval;
1575 return 1;
1576 break;
1577
1578 case INT:
1579 have_seed = 1;
1580 seed = the_event->evt.asmt.rhs.ival ;
1581 return 1;
1582 break;
1583
1584 default:
1585 the_event->err_msg =
1586 strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1587 return 0;
1588 break;
1589 }
1590 break;
1591
1592 case G_USE_SOLID_THERM_INT:
1593 if( the_type == STRING ){
1594
1595 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1596 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1597 else{
1598 the_event->err_msg =
1599 strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1600 return 0;
1601 }
1602 return 1;
1603 }
1604
1605 the_event->err_msg =
1606 strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1607 return 0;
1608 break;
1609
1610 case G_USE_LIQUID_THERM_INT:
1611 if( the_type == STRING ){
1612
1613 if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1614 else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1615 else{
1616 the_event->err_msg =
1617 strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1618 return 0;
1619 }
1620 return 1;
1621 }
1622
1623 the_event->err_msg =
1624 strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1625 return 0;
1626 break;
1627
1628 case G_THERM_INT_LAMBDA:
1629 switch( the_type ){
1630
1631 case STRING:
1632 the_event->err_msg =
1633 strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1634 return 1;
1635 break;
1636
1637 case DOUBLE:
1638 thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1639 have_thermodynamic_integration_lambda = 1;
1640 return 1;
1641 break;
1642
1643 case INT:
1644 thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1645 have_thermodynamic_integration_lambda = 1;
1646 return 1;
1647 break;
1648
1649 default:
1650 the_event->err_msg =
1651 strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1652 return 0;
1653 break;
1654 }
1655 break;
1656
1657 case G_THERM_INT_K:
1658 switch( the_type ){
1659
1660 case STRING:
1661 the_event->err_msg =
1662 strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1663 return 1;
1664 break;
1665
1666 case DOUBLE:
1667 thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1668 have_thermodynamic_integration_k = 1;
1669 return 1;
1670 break;
1671
1672 case INT:
1673 thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1674 have_thermodynamic_integration_k = 1;
1675 return 1;
1676 break;
1677
1678 default:
1679 the_event->err_msg =
1680 strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1681 return 0;
1682 break;
1683 }
1684 break;
1685 case G_FORCEFIELD_VARIANT:
1686 if( the_type == STRING ){
1687 strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1688 have_forcefield_variant = 1;
1689 return 1;
1690 }
1691
1692 the_event->err_msg =
1693 strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1694 return 0;
1695 break;
1696 // add more token cases here.
1697 }
1698 }
1699
1700 switch( the_type ){
1701
1702 case STRING:
1703 sprintf( err,
1704 "\tUnrecognized assignment:\n"
1705 "\t\t-> %s = %s\n",
1706 lhs, the_event->evt.asmt.rhs.sval );
1707 break;
1708
1709 case DOUBLE:
1710 sprintf( err,
1711 "\tUnrecognized assignment:\n"
1712 "\t\t-> %s = %lf\n",
1713 lhs, the_event->evt.asmt.rhs.dval );
1714 break;
1715
1716 case INT:
1717 sprintf( err,
1718 "\tUnrecognized assignment:\n"
1719 "\t\t-> %s = %d\n",
1720 lhs, the_event->evt.asmt.rhs.ival );
1721 break;
1722
1723 default:
1724 sprintf( err,
1725 "\tUnrecognized assignment:\n"
1726 "\t\t-> %s = ?\n",
1727 lhs );
1728 break;
1729 }
1730
1731 the_event->err_msg = strdup( err );
1732 return 0;
1733 }
1734
1735 char* Globals::checkMe( void ){
1736
1737 char err[300];
1738 short int have_err = 0;
1739
1740 strcpy( err, "The following required keywords are missing:\n" );
1741
1742 if( !have_force_field ){
1743 strcat( err, "\t\t->forceField\n" );
1744 have_err= 1;
1745 }
1746
1747 if( !have_n_components ){
1748 strcat( err, "\t\t->nComponents\n" );
1749 have_err= 1;
1750 }
1751
1752
1753 if ( !have_ensemble ) {
1754 // I'm not doing MD:
1755 if ( !have_minimizer ) {
1756 // I'm not doing MD or minimization:
1757 strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
1758 have_err = 1;
1759 } else {
1760 // I'm a minimizer:
1761 }
1762 } else {
1763 // I *am* doing MD:
1764 if( !have_dt ){
1765 strcat( err, "\t\t->dt (timestep in fs)\n" );
1766 have_err= 1;
1767 }
1768 if( !have_run_time ){
1769 strcat( err, "\t\t->runTime (total run time in fs)\n" );
1770 have_err= 1;
1771 }
1772 }
1773
1774 if( have_err ) return strdup( err );
1775
1776 return NULL;
1777 }
1778
1779 int Globals::globalEnd( event* the_event ){
1780
1781 the_event->err_msg = checkMe();
1782 if( the_event->err_msg != NULL ) return 0;
1783
1784 return 1;
1785 }
1786
1787 int Globals::hash( char* text ){
1788
1789 register unsigned short int i = 0; // loop counter
1790 int key = 0; // the hash key
1791
1792 while( text[i] != '\0' ){
1793
1794 key = ( ( key << hash_shift ) + text[i] ) % hash_size;
1795
1796 i++;
1797 }
1798
1799 if( key < 0 ){
1800
1801 // if the key is less than zero, we've had an overflow error
1802
1803 sprintf( painCave.errMsg,
1804 "There has been an overflow error in the Globals' hash key.");
1805 painCave.isFatal = 1;
1806 simError();
1807 #ifdef IS_MPI
1808 if( painCave.isEventLoop ){
1809 if( worldRank == 0 ) mpiInterfaceExit();
1810 }
1811 #endif //is_mpi
1812 }
1813
1814 return key;
1815 }
1816
1817 void Globals::addHash( char* text, int token ){
1818
1819 int key;
1820 LinkedCommand* the_element;
1821
1822 the_element = new LinkedCommand;
1823 the_element->setValues( text, token );
1824
1825 key = hash( text );
1826
1827 the_element->setNext( command_table[key] );
1828 command_table[key] = the_element;
1829 }