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_ECR 17 |
39 |
#define G_DIELECTRIC 18 |
40 |
#define G_TEMPSET 19 |
41 |
#define G_THERMALTIME 20 |
42 |
#define G_USEPBC 21 |
43 |
#define G_MIXINGRULE 22 |
44 |
#define G_EST 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 |
|
57 |
Globals::Globals(){ |
58 |
|
59 |
int i; |
60 |
|
61 |
hash_size = 23; |
62 |
hash_shift = 4; |
63 |
|
64 |
components = NULL; |
65 |
|
66 |
command_table = new LinkedCommand*[hash_size]; |
67 |
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
68 |
|
69 |
addHash( "forceField", G_FORCEFIELD ); |
70 |
addHash( "nComponents", G_NCOMPONENTS ); |
71 |
addHash( "targetTemp", G_TARGETTEMP ); |
72 |
addHash( "ensemble", G_ENSEMBLE ); |
73 |
|
74 |
addHash( "dt", G_DT ); |
75 |
addHash( "runTime", G_RUNTIME ); |
76 |
|
77 |
addHash( "initialConfig", G_INITIALCONFIG ); |
78 |
addHash( "finalConfig", G_FINALCONFIG ); |
79 |
addHash( "nMol", G_NMOL ); |
80 |
addHash( "density", G_DENSITY ); |
81 |
addHash( "box", G_BOX ); |
82 |
addHash( "boxX", G_BOXX ); |
83 |
addHash( "boxY", G_BOXY ); |
84 |
addHash( "boxZ", G_BOXZ ); |
85 |
addHash( "sampleTime", G_SAMPLETIME ); |
86 |
addHash( "resetTime", G_RESETTIME ); |
87 |
addHash( "statusTime", G_STATUSTIME ); |
88 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
89 |
addHash( "dielectric", G_DIELECTRIC ); |
90 |
addHash( "tempSet", G_TEMPSET ); |
91 |
addHash( "thermalTime", G_THERMALTIME ); |
92 |
addHash( "mixingRule", G_MIXINGRULE); |
93 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
94 |
addHash( "electrostaticSkinThickness", G_EST ); |
95 |
addHash( "useReactionField", G_USERF ); |
96 |
addHash( "targetPressure", G_TARGETPRESSURE); |
97 |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
98 |
addHash( "tauBarostat", G_TAUBAROSTAT); |
99 |
addHash( "zconsTime", G_ZCONSTIME); |
100 |
addHash( "nZconstraints", G_NZCONSTRAINTS); |
101 |
addHash( "zconsTol", G_ZCONSTOL); |
102 |
addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
103 |
addHash( "seed", G_SEED); |
104 |
addHash( "useInitTime", G_USEINITTIME), |
105 |
|
106 |
|
107 |
// define some default values |
108 |
|
109 |
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
110 |
usePBC = 1; //default periodic boundry conditions to on |
111 |
useRF = 0; |
112 |
useInitTime = 1; // default to pull init time from the init file |
113 |
|
114 |
have_force_field = 0; |
115 |
have_n_components = 0; |
116 |
have_target_temp = 0; |
117 |
have_ensemble = 0; |
118 |
have_dt = 0; |
119 |
have_run_time = 0; |
120 |
|
121 |
have_initial_config = 0; |
122 |
have_final_config = 0; |
123 |
have_n_mol = 0; |
124 |
have_density = 0; |
125 |
have_box = 0; |
126 |
have_box_x = 0; |
127 |
have_box_y = 0; |
128 |
have_box_y = 0; |
129 |
have_box_z = 0; |
130 |
have_sample_time = 0; |
131 |
have_status_time = 0; |
132 |
have_reset_time = 0; |
133 |
have_thermal_time = 0; |
134 |
have_ecr = 0; |
135 |
have_dielectric = 0; |
136 |
have_tempSet = 0; |
137 |
have_est = 0; |
138 |
have_target_pressure =0; |
139 |
have_q_mass = 0; |
140 |
have_tau_thermostat = 0; |
141 |
have_tau_barostat = 0; |
142 |
have_zcons_time = 0; |
143 |
have_n_zConstraints = 0; |
144 |
have_zConstraints = 0; |
145 |
have_zcons_tol = 0; |
146 |
have_seed = 0; |
147 |
|
148 |
} |
149 |
|
150 |
Globals::~Globals(){ |
151 |
int i; |
152 |
|
153 |
for( i=0; i<hash_size; i++ ){ |
154 |
if( command_table[i] != NULL ) delete command_table[i]; |
155 |
} |
156 |
delete[] command_table; |
157 |
|
158 |
if( components != NULL ){ |
159 |
for( i=0; i<n_components; i++ ) delete components[i]; |
160 |
delete[] components; |
161 |
} |
162 |
} |
163 |
|
164 |
int Globals::newComponent( event* the_event ){ |
165 |
|
166 |
current_component = new Component; |
167 |
int index = the_event->evt.blk_index; |
168 |
char err[200]; |
169 |
|
170 |
if( have_n_components && index < n_components ) |
171 |
components[index] = current_component; |
172 |
else{ |
173 |
if( have_n_components ){ |
174 |
sprintf( err, "Globals error, %d out of nComponents range", |
175 |
index ); |
176 |
the_event->err_msg = strdup( err ); |
177 |
return 0; |
178 |
} |
179 |
else{ |
180 |
the_event->err_msg = strdup("Globals error, nComponents not given before" |
181 |
"first component declaration." ); |
182 |
return 0; |
183 |
} |
184 |
} |
185 |
|
186 |
return 1; |
187 |
} |
188 |
|
189 |
|
190 |
|
191 |
int Globals::componentAssign( event* the_event ){ |
192 |
|
193 |
switch( the_event->evt.asmt.asmt_type ){ |
194 |
|
195 |
case STRING: |
196 |
return current_component->assignString( the_event->evt.asmt.lhs, |
197 |
the_event->evt.asmt.rhs.sval, |
198 |
&(the_event->err_msg)); |
199 |
break; |
200 |
|
201 |
case DOUBLE: |
202 |
return current_component->assignDouble( the_event->evt.asmt.lhs, |
203 |
the_event->evt.asmt.rhs.dval, |
204 |
&(the_event->err_msg)); |
205 |
break; |
206 |
|
207 |
case INT: |
208 |
return current_component->assignInt( the_event->evt.asmt.lhs, |
209 |
the_event->evt.asmt.rhs.ival, |
210 |
&(the_event->err_msg)); |
211 |
break; |
212 |
|
213 |
default: |
214 |
the_event->err_msg = strdup( "Globals error. Invalid component" |
215 |
" assignment type" ); |
216 |
return 0; |
217 |
break; |
218 |
} |
219 |
return 0; |
220 |
} |
221 |
|
222 |
int Globals::componentEnd( event* the_event ){ |
223 |
|
224 |
the_event->err_msg = current_component->checkMe(); |
225 |
if( the_event->err_msg != NULL ) return 0; |
226 |
|
227 |
return 1; |
228 |
} |
229 |
|
230 |
int Globals::newZconstraint( event* the_event ){ |
231 |
|
232 |
|
233 |
int index = the_event->evt.blk_index; |
234 |
char err[200]; |
235 |
current_zConstraint = new ZconStamp( index ); |
236 |
|
237 |
have_zConstraints = 1; |
238 |
|
239 |
if( have_n_zConstraints && index < n_zConstraints ) |
240 |
zConstraints[index] = current_zConstraint; |
241 |
else{ |
242 |
if( have_n_zConstraints ){ |
243 |
sprintf( err, "Globals error, %d out of nZconstraints range", |
244 |
index ); |
245 |
the_event->err_msg = strdup( err ); |
246 |
return 0; |
247 |
} |
248 |
else{ |
249 |
the_event->err_msg = strdup("Globals error, nZconstraints" |
250 |
" not given before" |
251 |
" first zConstraint declaration." ); |
252 |
return 0; |
253 |
} |
254 |
} |
255 |
|
256 |
return 1; |
257 |
} |
258 |
|
259 |
|
260 |
|
261 |
int Globals::zConstraintAssign( event* the_event ){ |
262 |
|
263 |
switch( the_event->evt.asmt.asmt_type ){ |
264 |
|
265 |
case STRING: |
266 |
return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
267 |
the_event->evt.asmt.rhs.sval, |
268 |
&(the_event->err_msg)); |
269 |
break; |
270 |
|
271 |
case DOUBLE: |
272 |
return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
273 |
the_event->evt.asmt.rhs.dval, |
274 |
&(the_event->err_msg)); |
275 |
break; |
276 |
|
277 |
case INT: |
278 |
return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
279 |
the_event->evt.asmt.rhs.ival, |
280 |
&(the_event->err_msg)); |
281 |
break; |
282 |
|
283 |
default: |
284 |
the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
285 |
" assignment type" ); |
286 |
return 0; |
287 |
break; |
288 |
} |
289 |
return 0; |
290 |
} |
291 |
|
292 |
int Globals::zConstraintEnd( event* the_event ){ |
293 |
|
294 |
the_event->err_msg = current_zConstraint->checkMe(); |
295 |
if( the_event->err_msg != NULL ) return 0; |
296 |
|
297 |
return 1; |
298 |
} |
299 |
|
300 |
int Globals::globalAssign( event* the_event ){ |
301 |
|
302 |
int key; |
303 |
int token; |
304 |
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
305 |
char* lhs = the_event->evt.asmt.lhs; |
306 |
char err[300]; |
307 |
|
308 |
token = 0; |
309 |
key = hash( lhs ); |
310 |
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
311 |
|
312 |
if( token ){ |
313 |
|
314 |
switch( token ){ |
315 |
|
316 |
case G_FORCEFIELD: |
317 |
if( the_type == STRING ){ |
318 |
strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
319 |
have_force_field = 1; |
320 |
return 1; |
321 |
} |
322 |
|
323 |
the_event->err_msg = |
324 |
strdup( "Global error. forceField was not a string assignment.\n" ); |
325 |
return 0; |
326 |
break; |
327 |
|
328 |
case G_NCOMPONENTS: |
329 |
if( the_type == STRING ){ |
330 |
the_event->err_msg = |
331 |
strdup("Global error. nComponents is not a double or an int.\n" ); |
332 |
return 0; |
333 |
} |
334 |
|
335 |
else if( the_type == DOUBLE ){ |
336 |
n_components = (int)the_event->evt.asmt.rhs.dval; |
337 |
components = new Component*[n_components]; |
338 |
have_n_components = 1; |
339 |
return 1; |
340 |
} |
341 |
|
342 |
else{ |
343 |
n_components = the_event->evt.asmt.rhs.ival; |
344 |
components = new Component*[n_components]; |
345 |
have_n_components = 1; |
346 |
return 1; |
347 |
} |
348 |
break; |
349 |
|
350 |
case G_NZCONSTRAINTS: |
351 |
if( the_type == STRING ){ |
352 |
the_event->err_msg = |
353 |
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
354 |
return 0; |
355 |
} |
356 |
|
357 |
else if( the_type == DOUBLE ){ |
358 |
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
359 |
zConstraints = new ZconStamp*[n_zConstraints]; |
360 |
have_n_zConstraints = 1; |
361 |
return 1; |
362 |
} |
363 |
|
364 |
else{ |
365 |
n_zConstraints = the_event->evt.asmt.rhs.ival; |
366 |
zConstraints = new ZconStamp*[n_zConstraints]; |
367 |
have_n_zConstraints = 1; |
368 |
return 1; |
369 |
} |
370 |
break; |
371 |
|
372 |
case G_TARGETTEMP: |
373 |
switch( the_type ){ |
374 |
|
375 |
case STRING: |
376 |
the_event->err_msg = |
377 |
strdup( "Global error. targetTemp is not a double or int.\n" ); |
378 |
return 0; |
379 |
break; |
380 |
|
381 |
case DOUBLE: |
382 |
target_temp = the_event->evt.asmt.rhs.dval; |
383 |
have_target_temp = 1; |
384 |
return 1; |
385 |
break; |
386 |
|
387 |
case INT: |
388 |
target_temp = (double)the_event->evt.asmt.rhs.ival; |
389 |
have_target_temp = 1; |
390 |
return 1; |
391 |
break; |
392 |
|
393 |
default: |
394 |
the_event->err_msg = |
395 |
strdup( "Global error. targetTemp unrecognized.\n" ); |
396 |
return 0; |
397 |
break; |
398 |
} |
399 |
break; |
400 |
|
401 |
case G_ENSEMBLE: |
402 |
if( the_type == STRING ){ |
403 |
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
404 |
have_ensemble = 1; |
405 |
return 1; |
406 |
} |
407 |
|
408 |
the_event->err_msg = |
409 |
strdup( "Global error. ensemble was not assigned to a string\n" ); |
410 |
return 0; |
411 |
break; |
412 |
|
413 |
case G_MIXINGRULE: |
414 |
if( the_type == STRING ){ |
415 |
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
416 |
return 1; |
417 |
} |
418 |
|
419 |
the_event->err_msg = |
420 |
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
421 |
return 0; |
422 |
break; |
423 |
|
424 |
case G_DT: |
425 |
switch( the_type ){ |
426 |
|
427 |
case STRING: |
428 |
the_event->err_msg = |
429 |
strdup( "Global error. dt is not a double or int.\n" ); |
430 |
return 0; |
431 |
break; |
432 |
|
433 |
case DOUBLE: |
434 |
dt = the_event->evt.asmt.rhs.dval; |
435 |
have_dt = 1; |
436 |
return 1; |
437 |
break; |
438 |
|
439 |
case INT: |
440 |
dt = (double)the_event->evt.asmt.rhs.ival; |
441 |
have_dt = 1; |
442 |
return 1; |
443 |
break; |
444 |
|
445 |
default: |
446 |
the_event->err_msg = |
447 |
strdup( "Global error. dt unrecognized.\n" ); |
448 |
return 0; |
449 |
break; |
450 |
} |
451 |
break; |
452 |
|
453 |
case G_RUNTIME: |
454 |
switch( the_type ){ |
455 |
|
456 |
case STRING: |
457 |
the_event->err_msg = |
458 |
strdup( "Global error. runTime is not a double or int.\n" ); |
459 |
return 0; |
460 |
break; |
461 |
|
462 |
case DOUBLE: |
463 |
run_time = the_event->evt.asmt.rhs.dval; |
464 |
have_run_time = 1; |
465 |
return 1; |
466 |
break; |
467 |
|
468 |
case INT: |
469 |
run_time = (double)the_event->evt.asmt.rhs.ival; |
470 |
have_run_time = 1; |
471 |
return 1; |
472 |
break; |
473 |
|
474 |
default: |
475 |
the_event->err_msg = |
476 |
strdup( "Global error. runTime unrecognized.\n" ); |
477 |
return 0; |
478 |
break; |
479 |
} |
480 |
break; |
481 |
|
482 |
case G_INITIALCONFIG: |
483 |
if( the_type == STRING ){ |
484 |
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
485 |
have_initial_config = 1; |
486 |
return 1; |
487 |
} |
488 |
|
489 |
the_event->err_msg = |
490 |
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
491 |
return 0; |
492 |
break; |
493 |
|
494 |
case G_FINALCONFIG: |
495 |
if( the_type == STRING ){ |
496 |
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
497 |
have_final_config = 1; |
498 |
return 1; |
499 |
} |
500 |
|
501 |
the_event->err_msg = |
502 |
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
503 |
return 0; |
504 |
break; |
505 |
|
506 |
case G_NMOL: |
507 |
switch( the_type ){ |
508 |
|
509 |
case STRING: |
510 |
the_event->err_msg = |
511 |
strdup( "Global error. nMol is not a double or int.\n" ); |
512 |
return 0; |
513 |
break; |
514 |
|
515 |
case DOUBLE: |
516 |
n_mol = (int)the_event->evt.asmt.rhs.dval; |
517 |
have_n_mol = 1; |
518 |
return 1; |
519 |
break; |
520 |
|
521 |
case INT: |
522 |
n_mol = the_event->evt.asmt.rhs.ival; |
523 |
have_n_mol = 1; |
524 |
return 1; |
525 |
break; |
526 |
|
527 |
default: |
528 |
the_event->err_msg = |
529 |
strdup( "Global error. nMol unrecognized.\n" ); |
530 |
return 0; |
531 |
break; |
532 |
} |
533 |
break; |
534 |
|
535 |
case G_DENSITY: |
536 |
switch( the_type ){ |
537 |
|
538 |
case STRING: |
539 |
the_event->err_msg = |
540 |
strdup( "Global error. density is not a double or int.\n" ); |
541 |
return 0; |
542 |
break; |
543 |
|
544 |
case DOUBLE: |
545 |
density = the_event->evt.asmt.rhs.dval; |
546 |
have_density = 1; |
547 |
return 1; |
548 |
break; |
549 |
|
550 |
case INT: |
551 |
density = (double)the_event->evt.asmt.rhs.ival; |
552 |
have_density = 1; |
553 |
return 1; |
554 |
break; |
555 |
|
556 |
default: |
557 |
the_event->err_msg = |
558 |
strdup( "Global error. density unrecognized.\n" ); |
559 |
return 0; |
560 |
break; |
561 |
} |
562 |
break; |
563 |
|
564 |
case G_BOX: |
565 |
switch( the_type ){ |
566 |
|
567 |
case STRING: |
568 |
the_event->err_msg = |
569 |
strdup( "Global error. box is not a double or int.\n" ); |
570 |
return 0; |
571 |
break; |
572 |
|
573 |
case DOUBLE: |
574 |
box = the_event->evt.asmt.rhs.dval; |
575 |
have_box = 1; |
576 |
return 1; |
577 |
break; |
578 |
|
579 |
case INT: |
580 |
box = (double)the_event->evt.asmt.rhs.ival; |
581 |
have_box = 1; |
582 |
return 1; |
583 |
break; |
584 |
|
585 |
default: |
586 |
the_event->err_msg = |
587 |
strdup( "Global error. box unrecognized.\n" ); |
588 |
return 0; |
589 |
break; |
590 |
} |
591 |
break; |
592 |
|
593 |
case G_BOXX: |
594 |
switch( the_type ){ |
595 |
|
596 |
case STRING: |
597 |
the_event->err_msg = |
598 |
strdup( "Global error. boxX is not a double or int.\n" ); |
599 |
return 0; |
600 |
break; |
601 |
|
602 |
case DOUBLE: |
603 |
box_x = the_event->evt.asmt.rhs.dval; |
604 |
have_box_x = 1; |
605 |
return 1; |
606 |
break; |
607 |
|
608 |
case INT: |
609 |
box_x = (double)the_event->evt.asmt.rhs.ival; |
610 |
have_box_x = 1; |
611 |
return 1; |
612 |
break; |
613 |
|
614 |
default: |
615 |
the_event->err_msg = |
616 |
strdup( "Global error. boxX unrecognized.\n" ); |
617 |
return 0; |
618 |
break; |
619 |
} |
620 |
break; |
621 |
|
622 |
case G_BOXY: |
623 |
switch( the_type ){ |
624 |
|
625 |
case STRING: |
626 |
the_event->err_msg = |
627 |
strdup( "Global error. boxY is not a double or int.\n" ); |
628 |
return 0; |
629 |
break; |
630 |
|
631 |
case DOUBLE: |
632 |
box_y = the_event->evt.asmt.rhs.dval; |
633 |
have_box_y = 1; |
634 |
return 1; |
635 |
break; |
636 |
|
637 |
case INT: |
638 |
box_y = (double)the_event->evt.asmt.rhs.ival; |
639 |
have_box_y = 1; |
640 |
return 1; |
641 |
break; |
642 |
|
643 |
default: |
644 |
the_event->err_msg = |
645 |
strdup( "Global error. boxY unrecognized.\n" ); |
646 |
return 0; |
647 |
break; |
648 |
} |
649 |
break; |
650 |
|
651 |
case G_BOXZ: |
652 |
switch( the_type ){ |
653 |
|
654 |
case STRING: |
655 |
the_event->err_msg = |
656 |
strdup( "Global error. boxZ is not a double or int.\n" ); |
657 |
return 0; |
658 |
break; |
659 |
|
660 |
case DOUBLE: |
661 |
box_z = the_event->evt.asmt.rhs.dval; |
662 |
have_box_z = 1; |
663 |
return 1; |
664 |
break; |
665 |
|
666 |
case INT: |
667 |
box_z = (double)the_event->evt.asmt.rhs.ival; |
668 |
have_box_z = 1; |
669 |
return 1; |
670 |
break; |
671 |
|
672 |
default: |
673 |
the_event->err_msg = |
674 |
strdup( "Global error. boxZ unrecognized.\n" ); |
675 |
return 0; |
676 |
break; |
677 |
} |
678 |
break; |
679 |
|
680 |
case G_SAMPLETIME: |
681 |
switch( the_type ){ |
682 |
|
683 |
case STRING: |
684 |
the_event->err_msg = |
685 |
strdup( "Global error. sampleTime is not a double or int.\n" ); |
686 |
return 0; |
687 |
break; |
688 |
|
689 |
case DOUBLE: |
690 |
sample_time = the_event->evt.asmt.rhs.dval; |
691 |
have_sample_time = 1; |
692 |
return 1; |
693 |
break; |
694 |
|
695 |
case INT: |
696 |
sample_time = (double)the_event->evt.asmt.rhs.ival; |
697 |
have_sample_time = 1; |
698 |
return 1; |
699 |
break; |
700 |
|
701 |
default: |
702 |
the_event->err_msg = |
703 |
strdup( "Global error. sampleTime unrecognized.\n" ); |
704 |
return 0; |
705 |
break; |
706 |
} |
707 |
break; |
708 |
|
709 |
case G_STATUSTIME: |
710 |
switch( the_type ){ |
711 |
|
712 |
case STRING: |
713 |
the_event->err_msg = |
714 |
strdup( "Global error. statusTime is not a double or int.\n" ); |
715 |
return 0; |
716 |
break; |
717 |
|
718 |
case DOUBLE: |
719 |
status_time = the_event->evt.asmt.rhs.dval; |
720 |
have_status_time = 1; |
721 |
return 1; |
722 |
break; |
723 |
|
724 |
case INT: |
725 |
status_time = (double)the_event->evt.asmt.rhs.ival; |
726 |
have_status_time = 1; |
727 |
return 1; |
728 |
break; |
729 |
|
730 |
default: |
731 |
the_event->err_msg = |
732 |
strdup( "Global error. statusTime unrecognized.\n" ); |
733 |
return 0; |
734 |
break; |
735 |
} |
736 |
break; |
737 |
|
738 |
case G_RESETTIME: |
739 |
switch( the_type ){ |
740 |
|
741 |
case STRING: |
742 |
the_event->err_msg = |
743 |
strdup( "Global error. resetTime is not a double or int.\n" ); |
744 |
return 0; |
745 |
break; |
746 |
|
747 |
case DOUBLE: |
748 |
resetTime = the_event->evt.asmt.rhs.dval; |
749 |
have_reset_time = 1; |
750 |
return 1; |
751 |
break; |
752 |
|
753 |
case INT: |
754 |
resetTime = (double)the_event->evt.asmt.rhs.ival; |
755 |
have_reset_time = 1; |
756 |
return 1; |
757 |
break; |
758 |
|
759 |
default: |
760 |
the_event->err_msg = |
761 |
strdup( "Global error. resetTime unrecognized.\n" ); |
762 |
return 0; |
763 |
break; |
764 |
} |
765 |
break; |
766 |
|
767 |
case G_THERMALTIME: |
768 |
switch( the_type ){ |
769 |
|
770 |
case STRING: |
771 |
the_event->err_msg = |
772 |
strdup( "Global error. thermalTime is not a double or int.\n" ); |
773 |
return 0; |
774 |
break; |
775 |
|
776 |
case DOUBLE: |
777 |
thermal_time = the_event->evt.asmt.rhs.dval; |
778 |
have_thermal_time = 1; |
779 |
return 1; |
780 |
break; |
781 |
|
782 |
case INT: |
783 |
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
784 |
have_thermal_time = 1; |
785 |
return 1; |
786 |
break; |
787 |
|
788 |
default: |
789 |
the_event->err_msg = |
790 |
strdup( "Global error. thermalTime unrecognized.\n" ); |
791 |
return 0; |
792 |
break; |
793 |
} |
794 |
break; |
795 |
|
796 |
case G_ECR: |
797 |
switch( the_type ){ |
798 |
|
799 |
case STRING: |
800 |
the_event->err_msg = |
801 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
802 |
return 0; |
803 |
break; |
804 |
|
805 |
case DOUBLE: |
806 |
ecr = the_event->evt.asmt.rhs.dval; |
807 |
have_ecr = 1; |
808 |
return 1; |
809 |
break; |
810 |
|
811 |
case INT: |
812 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
813 |
have_ecr = 1; |
814 |
return 1; |
815 |
break; |
816 |
|
817 |
default: |
818 |
the_event->err_msg = |
819 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
820 |
return 0; |
821 |
break; |
822 |
} |
823 |
break; |
824 |
|
825 |
case G_EST: |
826 |
switch( the_type ){ |
827 |
|
828 |
case STRING: |
829 |
the_event->err_msg = |
830 |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
831 |
return 0; |
832 |
break; |
833 |
|
834 |
case DOUBLE: |
835 |
est = the_event->evt.asmt.rhs.dval; |
836 |
have_est = 1; |
837 |
return 1; |
838 |
break; |
839 |
|
840 |
case INT: |
841 |
est = (double)the_event->evt.asmt.rhs.ival; |
842 |
have_est = 1; |
843 |
return 1; |
844 |
break; |
845 |
|
846 |
default: |
847 |
the_event->err_msg = |
848 |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
849 |
return 0; |
850 |
break; |
851 |
} |
852 |
break; |
853 |
|
854 |
case G_DIELECTRIC: |
855 |
switch( the_type ){ |
856 |
|
857 |
case STRING: |
858 |
the_event->err_msg = |
859 |
strdup( "Global error. dielectric is not a double or int.\n" ); |
860 |
return 0; |
861 |
break; |
862 |
|
863 |
case DOUBLE: |
864 |
dielectric = the_event->evt.asmt.rhs.dval; |
865 |
have_dielectric = 1; |
866 |
return 1; |
867 |
break; |
868 |
|
869 |
case INT: |
870 |
dielectric = (double)the_event->evt.asmt.rhs.ival; |
871 |
have_dielectric = 1; |
872 |
return 1; |
873 |
break; |
874 |
|
875 |
default: |
876 |
the_event->err_msg = |
877 |
strdup( "Global error. dielectric unrecognized.\n" ); |
878 |
return 0; |
879 |
break; |
880 |
} |
881 |
break; |
882 |
|
883 |
case G_TEMPSET: |
884 |
if( the_type == STRING ){ |
885 |
|
886 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
887 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
888 |
else{ |
889 |
the_event->err_msg = |
890 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
891 |
return 0; |
892 |
} |
893 |
have_tempSet = 1; |
894 |
return 1; |
895 |
} |
896 |
|
897 |
the_event->err_msg = |
898 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
899 |
return 0; |
900 |
break; |
901 |
|
902 |
case G_USEINITTIME: |
903 |
if( the_type == STRING ){ |
904 |
|
905 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1; |
906 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0; |
907 |
else{ |
908 |
the_event->err_msg = |
909 |
strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); |
910 |
return 0; |
911 |
} |
912 |
return 1; |
913 |
} |
914 |
|
915 |
the_event->err_msg = |
916 |
strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); |
917 |
return 0; |
918 |
break; |
919 |
|
920 |
case G_USEPBC: |
921 |
if( the_type == STRING ){ |
922 |
|
923 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
924 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
925 |
else{ |
926 |
the_event->err_msg = |
927 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
928 |
return 0; |
929 |
} |
930 |
return 1; |
931 |
} |
932 |
|
933 |
the_event->err_msg = |
934 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
935 |
return 0; |
936 |
break; |
937 |
|
938 |
case G_USERF: |
939 |
if( the_type == STRING ){ |
940 |
|
941 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
942 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
943 |
else{ |
944 |
the_event->err_msg = |
945 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
946 |
return 0; |
947 |
} |
948 |
return 1; |
949 |
} |
950 |
|
951 |
the_event->err_msg = |
952 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
953 |
return 0; |
954 |
break; |
955 |
|
956 |
case G_TARGETPRESSURE: |
957 |
switch( the_type ){ |
958 |
|
959 |
case STRING: |
960 |
the_event->err_msg = |
961 |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
962 |
return 0; |
963 |
break; |
964 |
|
965 |
case DOUBLE: |
966 |
target_pressure = the_event->evt.asmt.rhs.dval; |
967 |
have_target_pressure = 1; |
968 |
return 1; |
969 |
break; |
970 |
|
971 |
case INT: |
972 |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
973 |
have_target_pressure = 1; |
974 |
return 1; |
975 |
break; |
976 |
|
977 |
default: |
978 |
the_event->err_msg = |
979 |
strdup( "Global error. targetPressure unrecognized.\n" ); |
980 |
return 0; |
981 |
break; |
982 |
} |
983 |
break; |
984 |
|
985 |
case G_TAUTHERMOSTAT: |
986 |
switch( the_type ){ |
987 |
|
988 |
case STRING: |
989 |
the_event->err_msg = |
990 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
991 |
return 0; |
992 |
break; |
993 |
|
994 |
case DOUBLE: |
995 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
996 |
have_tau_thermostat = 1; |
997 |
return 1; |
998 |
break; |
999 |
|
1000 |
case INT: |
1001 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
1002 |
have_tau_thermostat = 1; |
1003 |
return 1; |
1004 |
break; |
1005 |
|
1006 |
default: |
1007 |
the_event->err_msg = |
1008 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
1009 |
return 0; |
1010 |
break; |
1011 |
} |
1012 |
break; |
1013 |
|
1014 |
case G_TAUBAROSTAT: |
1015 |
switch( the_type ){ |
1016 |
|
1017 |
case STRING: |
1018 |
the_event->err_msg = |
1019 |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
1020 |
return 0; |
1021 |
break; |
1022 |
|
1023 |
case DOUBLE: |
1024 |
tau_barostat = the_event->evt.asmt.rhs.dval; |
1025 |
have_tau_barostat = 1; |
1026 |
return 1; |
1027 |
break; |
1028 |
|
1029 |
case INT: |
1030 |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
1031 |
have_tau_barostat = 1; |
1032 |
return 1; |
1033 |
break; |
1034 |
|
1035 |
default: |
1036 |
the_event->err_msg = |
1037 |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
1038 |
return 0; |
1039 |
break; |
1040 |
} |
1041 |
break; |
1042 |
|
1043 |
case G_ZCONSTIME: |
1044 |
switch( the_type ){ |
1045 |
|
1046 |
case STRING: |
1047 |
the_event->err_msg = |
1048 |
strdup( "Global error. zcons_time is not a double or int.\n" ); |
1049 |
return 0; |
1050 |
break; |
1051 |
|
1052 |
case DOUBLE: |
1053 |
zcons_time = the_event->evt.asmt.rhs.dval; |
1054 |
have_zcons_time = 1; |
1055 |
return 1; |
1056 |
break; |
1057 |
|
1058 |
case INT: |
1059 |
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
1060 |
have_zcons_time = 1; |
1061 |
return 1; |
1062 |
break; |
1063 |
|
1064 |
default: |
1065 |
the_event->err_msg = |
1066 |
strdup( "Global error. zcons_time unrecognized.\n" ); |
1067 |
return 0; |
1068 |
break; |
1069 |
} |
1070 |
break; |
1071 |
|
1072 |
case G_ZCONSTOL: |
1073 |
switch( the_type ){ |
1074 |
|
1075 |
case STRING: |
1076 |
the_event->err_msg = |
1077 |
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1078 |
return 0; |
1079 |
break; |
1080 |
|
1081 |
case DOUBLE: |
1082 |
zcons_tol = the_event->evt.asmt.rhs.dval; |
1083 |
have_zcons_tol = 1; |
1084 |
return 1; |
1085 |
break; |
1086 |
|
1087 |
case INT: |
1088 |
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1089 |
have_zcons_tol = 1; |
1090 |
return 1; |
1091 |
break; |
1092 |
|
1093 |
default: |
1094 |
the_event->err_msg = |
1095 |
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1096 |
return 0; |
1097 |
break; |
1098 |
} |
1099 |
break; |
1100 |
|
1101 |
case G_ZCONSFORCEPOLICY: |
1102 |
switch( the_type ){ |
1103 |
|
1104 |
case STRING: |
1105 |
strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1106 |
|
1107 |
for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1108 |
{ |
1109 |
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1110 |
} |
1111 |
have_zcons_force_policy = 1; |
1112 |
return 1; |
1113 |
break; |
1114 |
|
1115 |
case DOUBLE: |
1116 |
the_event->err_msg = |
1117 |
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1118 |
return 0; |
1119 |
break; |
1120 |
|
1121 |
case INT: |
1122 |
the_event->err_msg = |
1123 |
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1124 |
return 0; |
1125 |
break; |
1126 |
|
1127 |
default: |
1128 |
the_event->err_msg = |
1129 |
strdup( "Global error. zconsForcePolicy unrecognized.\n" ); |
1130 |
return 0; |
1131 |
break; |
1132 |
} |
1133 |
break; |
1134 |
// add more token cases here. |
1135 |
case G_SEED: |
1136 |
switch( the_type ){ |
1137 |
|
1138 |
case STRING: |
1139 |
the_event->err_msg = |
1140 |
strdup( "Global error. seed is not a string.\n" ); |
1141 |
return 0; |
1142 |
return 0; |
1143 |
break; |
1144 |
|
1145 |
case DOUBLE: |
1146 |
have_seed = 1; |
1147 |
seed = (int)the_event->evt.asmt.rhs.dval; |
1148 |
return 1; |
1149 |
break; |
1150 |
|
1151 |
case INT: |
1152 |
have_seed = 1; |
1153 |
seed = the_event->evt.asmt.rhs.ival ; |
1154 |
return 1; |
1155 |
break; |
1156 |
|
1157 |
default: |
1158 |
the_event->err_msg = |
1159 |
strdup( "Global error. seed unrecognized.\n" ); |
1160 |
return 0; |
1161 |
break; |
1162 |
} |
1163 |
break; |
1164 |
// add more token cases here. |
1165 |
|
1166 |
} |
1167 |
} |
1168 |
|
1169 |
switch( the_type ){ |
1170 |
|
1171 |
case STRING: |
1172 |
sprintf( err, |
1173 |
"Global error. Unrecognized assignment:\n" |
1174 |
"\t-> %s = %s\n", |
1175 |
lhs, the_event->evt.asmt.rhs.sval ); |
1176 |
break; |
1177 |
|
1178 |
case DOUBLE: |
1179 |
sprintf( err, |
1180 |
"Global error. Unrecognized assignment:\n" |
1181 |
"\t-> %s = %lf\n", |
1182 |
lhs, the_event->evt.asmt.rhs.dval ); |
1183 |
break; |
1184 |
|
1185 |
case INT: |
1186 |
sprintf( err, |
1187 |
"Global error. Unrecognized assignment:\n" |
1188 |
"\t-> %s = %d\n", |
1189 |
lhs, the_event->evt.asmt.rhs.ival ); |
1190 |
break; |
1191 |
|
1192 |
default: |
1193 |
sprintf( err, |
1194 |
"Global error. Unrecognized assignment:\n" |
1195 |
"\t-> %s = ?\n", |
1196 |
lhs ); |
1197 |
break; |
1198 |
} |
1199 |
|
1200 |
the_event->err_msg = strdup( err ); |
1201 |
return 0; |
1202 |
} |
1203 |
|
1204 |
char* Globals::checkMe( void ){ |
1205 |
|
1206 |
char err[300]; |
1207 |
short int have_err = 0; |
1208 |
|
1209 |
strcpy( err, "Global error. The following are required:\n" ); |
1210 |
|
1211 |
if( !have_force_field ){ |
1212 |
strcat( err, "\t->forceField\n" ); |
1213 |
have_err= 1; |
1214 |
} |
1215 |
|
1216 |
if( !have_n_components ){ |
1217 |
strcat( err, "\t->nComponents\n" ); |
1218 |
have_err= 1; |
1219 |
} |
1220 |
|
1221 |
if( !have_target_temp ){ |
1222 |
strcat( err, "\t->targetTemp\n" ); |
1223 |
have_err= 1; |
1224 |
} |
1225 |
|
1226 |
if( !have_ensemble ){ |
1227 |
strcat( err, "\t->ensemble\n" ); |
1228 |
have_err= 1; |
1229 |
} |
1230 |
|
1231 |
if( !have_dt ){ |
1232 |
strcat( err, "\t->dt\n" ); |
1233 |
have_err= 1; |
1234 |
} |
1235 |
|
1236 |
if( !have_run_time ){ |
1237 |
strcat( err, "\t->runTime\n" ); |
1238 |
have_err= 1; |
1239 |
} |
1240 |
|
1241 |
if( have_err ) return strdup( err ); |
1242 |
|
1243 |
return NULL; |
1244 |
} |
1245 |
|
1246 |
int Globals::globalEnd( event* the_event ){ |
1247 |
|
1248 |
the_event->err_msg = checkMe(); |
1249 |
if( the_event->err_msg != NULL ) return 0; |
1250 |
|
1251 |
return 1; |
1252 |
} |
1253 |
|
1254 |
int Globals::hash( char* text ){ |
1255 |
|
1256 |
register unsigned short int i = 0; // loop counter |
1257 |
int key = 0; // the hash key |
1258 |
|
1259 |
while( text[i] != '\0' ){ |
1260 |
|
1261 |
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1262 |
|
1263 |
i++; |
1264 |
} |
1265 |
|
1266 |
if( key < 0 ){ |
1267 |
|
1268 |
// if the key is less than zero, we've had an overflow error |
1269 |
|
1270 |
sprintf( painCave.errMsg, |
1271 |
"There has been an overflow error in the Globals' hash key."); |
1272 |
painCave.isFatal = 1; |
1273 |
simError(); |
1274 |
#ifdef IS_MPI |
1275 |
if( painCave.isEventLoop ){ |
1276 |
if( worldRank == 0 ) mpiInterfaceExit(); |
1277 |
} |
1278 |
#endif //is_mpi |
1279 |
} |
1280 |
|
1281 |
return key; |
1282 |
} |
1283 |
|
1284 |
void Globals::addHash( char* text, int token ){ |
1285 |
|
1286 |
int key; |
1287 |
LinkedCommand* the_element; |
1288 |
|
1289 |
the_element = new LinkedCommand; |
1290 |
the_element->setValues( text, token ); |
1291 |
|
1292 |
key = hash( text ); |
1293 |
the_element->setNext( command_table[key] ); |
1294 |
command_table[key] = the_element; |
1295 |
} |