1 |
#include <cstdlib> |
2 |
#include <cstdio> |
3 |
#include <cstring> |
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 |
|
56 |
Globals::Globals(){ |
57 |
|
58 |
int i; |
59 |
|
60 |
hash_size = 23; |
61 |
hash_shift = 4; |
62 |
|
63 |
components = NULL; |
64 |
|
65 |
command_table = new LinkedCommand*[hash_size]; |
66 |
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
67 |
|
68 |
addHash( "forceField", G_FORCEFIELD ); |
69 |
addHash( "nComponents", G_NCOMPONENTS ); |
70 |
addHash( "targetTemp", G_TARGETTEMP ); |
71 |
addHash( "ensemble", G_ENSEMBLE ); |
72 |
|
73 |
addHash( "dt", G_DT ); |
74 |
addHash( "runTime", G_RUNTIME ); |
75 |
|
76 |
addHash( "initialConfig", G_INITIALCONFIG ); |
77 |
addHash( "finalConfig", G_FINALCONFIG ); |
78 |
addHash( "nMol", G_NMOL ); |
79 |
addHash( "density", G_DENSITY ); |
80 |
addHash( "box", G_BOX ); |
81 |
addHash( "boxX", G_BOXX ); |
82 |
addHash( "boxY", G_BOXY ); |
83 |
addHash( "boxZ", G_BOXZ ); |
84 |
addHash( "sampleTime", G_SAMPLETIME ); |
85 |
addHash( "resetTime", G_RESETTIME ); |
86 |
addHash( "statusTime", G_STATUSTIME ); |
87 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
88 |
addHash( "dielectric", G_DIELECTRIC ); |
89 |
addHash( "tempSet", G_TEMPSET ); |
90 |
addHash( "thermalTime", G_THERMALTIME ); |
91 |
addHash( "mixingRule", G_MIXINGRULE); |
92 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
93 |
addHash( "electrostaticSkinThickness", G_EST ); |
94 |
addHash( "useReactionField", G_USERF ); |
95 |
addHash( "targetPressure", G_TARGETPRESSURE); |
96 |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
97 |
addHash( "tauBarostat", G_TAUBAROSTAT); |
98 |
addHash( "zconsTime", G_ZCONSTIME); |
99 |
addHash( "nZconstraints", G_NZCONSTRAINTS); |
100 |
addHash( "zconsTol", G_ZCONSTOL); |
101 |
addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
102 |
addHash( "seed", G_SEED); |
103 |
|
104 |
|
105 |
// define some default values |
106 |
|
107 |
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
108 |
usePBC = 1; //default periodic boundry conditions to on |
109 |
useRF = 0; |
110 |
|
111 |
have_force_field = 0; |
112 |
have_n_components = 0; |
113 |
have_target_temp = 0; |
114 |
have_ensemble = 0; |
115 |
have_dt = 0; |
116 |
have_run_time = 0; |
117 |
|
118 |
have_initial_config = 0; |
119 |
have_final_config = 0; |
120 |
have_n_mol = 0; |
121 |
have_density = 0; |
122 |
have_box = 0; |
123 |
have_box_x = 0; |
124 |
have_box_y = 0; |
125 |
have_box_y = 0; |
126 |
have_box_z = 0; |
127 |
have_sample_time = 0; |
128 |
have_status_time = 0; |
129 |
have_reset_time = 0; |
130 |
have_thermal_time = 0; |
131 |
have_ecr = 0; |
132 |
have_dielectric = 0; |
133 |
have_tempSet = 0; |
134 |
have_est = 0; |
135 |
have_target_pressure =0; |
136 |
have_q_mass = 0; |
137 |
have_tau_thermostat = 0; |
138 |
have_tau_barostat = 0; |
139 |
have_zcons_time = 0; |
140 |
have_n_zConstraints = 0; |
141 |
have_zConstraints = 0; |
142 |
have_zcons_tol = 0; |
143 |
have_seed = 0; |
144 |
|
145 |
} |
146 |
|
147 |
Globals::~Globals(){ |
148 |
int i; |
149 |
|
150 |
for( i=0; i<hash_size; i++ ){ |
151 |
if( command_table[i] != NULL ) delete command_table[i]; |
152 |
} |
153 |
delete[] command_table; |
154 |
|
155 |
if( components != NULL ){ |
156 |
for( i=0; i<n_components; i++ ) delete components[i]; |
157 |
delete[] components; |
158 |
} |
159 |
} |
160 |
|
161 |
int Globals::newComponent( event* the_event ){ |
162 |
|
163 |
current_component = new Component; |
164 |
int index = the_event->evt.blk_index; |
165 |
char err[200]; |
166 |
|
167 |
if( have_n_components && index < n_components ) |
168 |
components[index] = current_component; |
169 |
else{ |
170 |
if( have_n_components ){ |
171 |
sprintf( err, "Globals error, %d out of nComponents range", |
172 |
index ); |
173 |
the_event->err_msg = strdup( err ); |
174 |
return 0; |
175 |
} |
176 |
else{ |
177 |
the_event->err_msg = strdup("Globals error, nComponents not given before" |
178 |
"first component declaration." ); |
179 |
return 0; |
180 |
} |
181 |
} |
182 |
|
183 |
return 1; |
184 |
} |
185 |
|
186 |
|
187 |
|
188 |
int Globals::componentAssign( event* the_event ){ |
189 |
|
190 |
switch( the_event->evt.asmt.asmt_type ){ |
191 |
|
192 |
case STRING: |
193 |
return current_component->assignString( the_event->evt.asmt.lhs, |
194 |
the_event->evt.asmt.rhs.sval, |
195 |
&(the_event->err_msg)); |
196 |
break; |
197 |
|
198 |
case DOUBLE: |
199 |
return current_component->assignDouble( the_event->evt.asmt.lhs, |
200 |
the_event->evt.asmt.rhs.dval, |
201 |
&(the_event->err_msg)); |
202 |
break; |
203 |
|
204 |
case INT: |
205 |
return current_component->assignInt( the_event->evt.asmt.lhs, |
206 |
the_event->evt.asmt.rhs.ival, |
207 |
&(the_event->err_msg)); |
208 |
break; |
209 |
|
210 |
default: |
211 |
the_event->err_msg = strdup( "Globals error. Invalid component" |
212 |
" assignment type" ); |
213 |
return 0; |
214 |
break; |
215 |
} |
216 |
return 0; |
217 |
} |
218 |
|
219 |
int Globals::componentEnd( event* the_event ){ |
220 |
|
221 |
the_event->err_msg = current_component->checkMe(); |
222 |
if( the_event->err_msg != NULL ) return 0; |
223 |
|
224 |
return 1; |
225 |
} |
226 |
|
227 |
int Globals::newZconstraint( event* the_event ){ |
228 |
|
229 |
|
230 |
int index = the_event->evt.blk_index; |
231 |
char err[200]; |
232 |
current_zConstraint = new ZconStamp( index ); |
233 |
|
234 |
have_zConstraints = 1; |
235 |
|
236 |
if( have_n_zConstraints && index < n_zConstraints ) |
237 |
zConstraints[index] = current_zConstraint; |
238 |
else{ |
239 |
if( have_n_zConstraints ){ |
240 |
sprintf( err, "Globals error, %d out of nZconstraints range", |
241 |
index ); |
242 |
the_event->err_msg = strdup( err ); |
243 |
return 0; |
244 |
} |
245 |
else{ |
246 |
the_event->err_msg = strdup("Globals error, nZconstraints" |
247 |
" not given before" |
248 |
" first zConstraint declaration." ); |
249 |
return 0; |
250 |
} |
251 |
} |
252 |
|
253 |
return 1; |
254 |
} |
255 |
|
256 |
|
257 |
|
258 |
int Globals::zConstraintAssign( event* the_event ){ |
259 |
|
260 |
switch( the_event->evt.asmt.asmt_type ){ |
261 |
|
262 |
case STRING: |
263 |
return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
264 |
the_event->evt.asmt.rhs.sval, |
265 |
&(the_event->err_msg)); |
266 |
break; |
267 |
|
268 |
case DOUBLE: |
269 |
return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
270 |
the_event->evt.asmt.rhs.dval, |
271 |
&(the_event->err_msg)); |
272 |
break; |
273 |
|
274 |
case INT: |
275 |
return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
276 |
the_event->evt.asmt.rhs.ival, |
277 |
&(the_event->err_msg)); |
278 |
break; |
279 |
|
280 |
default: |
281 |
the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
282 |
" assignment type" ); |
283 |
return 0; |
284 |
break; |
285 |
} |
286 |
return 0; |
287 |
} |
288 |
|
289 |
int Globals::zConstraintEnd( event* the_event ){ |
290 |
|
291 |
the_event->err_msg = current_zConstraint->checkMe(); |
292 |
if( the_event->err_msg != NULL ) return 0; |
293 |
|
294 |
return 1; |
295 |
} |
296 |
|
297 |
int Globals::globalAssign( event* the_event ){ |
298 |
|
299 |
int key; |
300 |
int token; |
301 |
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
302 |
char* lhs = the_event->evt.asmt.lhs; |
303 |
char err[300]; |
304 |
|
305 |
token = 0; |
306 |
key = hash( lhs ); |
307 |
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
308 |
|
309 |
if( token ){ |
310 |
|
311 |
switch( token ){ |
312 |
|
313 |
case G_FORCEFIELD: |
314 |
if( the_type == STRING ){ |
315 |
strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
316 |
have_force_field = 1; |
317 |
return 1; |
318 |
} |
319 |
|
320 |
the_event->err_msg = |
321 |
strdup( "Global error. forceField was not a string assignment.\n" ); |
322 |
return 0; |
323 |
break; |
324 |
|
325 |
case G_NCOMPONENTS: |
326 |
if( the_type == STRING ){ |
327 |
the_event->err_msg = |
328 |
strdup("Global error. nComponents is not a double or an int.\n" ); |
329 |
return 0; |
330 |
} |
331 |
|
332 |
else if( the_type == DOUBLE ){ |
333 |
n_components = (int)the_event->evt.asmt.rhs.dval; |
334 |
components = new Component*[n_components]; |
335 |
have_n_components = 1; |
336 |
return 1; |
337 |
} |
338 |
|
339 |
else{ |
340 |
n_components = the_event->evt.asmt.rhs.ival; |
341 |
components = new Component*[n_components]; |
342 |
have_n_components = 1; |
343 |
return 1; |
344 |
} |
345 |
break; |
346 |
|
347 |
case G_NZCONSTRAINTS: |
348 |
if( the_type == STRING ){ |
349 |
the_event->err_msg = |
350 |
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
351 |
return 0; |
352 |
} |
353 |
|
354 |
else if( the_type == DOUBLE ){ |
355 |
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
356 |
zConstraints = new ZconStamp*[n_zConstraints]; |
357 |
have_n_zConstraints = 1; |
358 |
return 1; |
359 |
} |
360 |
|
361 |
else{ |
362 |
n_zConstraints = the_event->evt.asmt.rhs.ival; |
363 |
zConstraints = new ZconStamp*[n_zConstraints]; |
364 |
have_n_zConstraints = 1; |
365 |
return 1; |
366 |
} |
367 |
break; |
368 |
|
369 |
case G_TARGETTEMP: |
370 |
switch( the_type ){ |
371 |
|
372 |
case STRING: |
373 |
the_event->err_msg = |
374 |
strdup( "Global error. targetTemp is not a double or int.\n" ); |
375 |
return 0; |
376 |
break; |
377 |
|
378 |
case DOUBLE: |
379 |
target_temp = the_event->evt.asmt.rhs.dval; |
380 |
have_target_temp = 1; |
381 |
return 1; |
382 |
break; |
383 |
|
384 |
case INT: |
385 |
target_temp = (double)the_event->evt.asmt.rhs.ival; |
386 |
have_target_temp = 1; |
387 |
return 1; |
388 |
break; |
389 |
|
390 |
default: |
391 |
the_event->err_msg = |
392 |
strdup( "Global error. targetTemp unrecognized.\n" ); |
393 |
return 0; |
394 |
break; |
395 |
} |
396 |
break; |
397 |
|
398 |
case G_ENSEMBLE: |
399 |
if( the_type == STRING ){ |
400 |
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
401 |
have_ensemble = 1; |
402 |
return 1; |
403 |
} |
404 |
|
405 |
the_event->err_msg = |
406 |
strdup( "Global error. ensemble was not assigned to a string\n" ); |
407 |
return 0; |
408 |
break; |
409 |
|
410 |
case G_MIXINGRULE: |
411 |
if( the_type == STRING ){ |
412 |
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
413 |
return 1; |
414 |
} |
415 |
|
416 |
the_event->err_msg = |
417 |
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
418 |
return 0; |
419 |
break; |
420 |
|
421 |
case G_DT: |
422 |
switch( the_type ){ |
423 |
|
424 |
case STRING: |
425 |
the_event->err_msg = |
426 |
strdup( "Global error. dt is not a double or int.\n" ); |
427 |
return 0; |
428 |
break; |
429 |
|
430 |
case DOUBLE: |
431 |
dt = the_event->evt.asmt.rhs.dval; |
432 |
have_dt = 1; |
433 |
return 1; |
434 |
break; |
435 |
|
436 |
case INT: |
437 |
dt = (double)the_event->evt.asmt.rhs.ival; |
438 |
have_dt = 1; |
439 |
return 1; |
440 |
break; |
441 |
|
442 |
default: |
443 |
the_event->err_msg = |
444 |
strdup( "Global error. dt unrecognized.\n" ); |
445 |
return 0; |
446 |
break; |
447 |
} |
448 |
break; |
449 |
|
450 |
case G_RUNTIME: |
451 |
switch( the_type ){ |
452 |
|
453 |
case STRING: |
454 |
the_event->err_msg = |
455 |
strdup( "Global error. runTime is not a double or int.\n" ); |
456 |
return 0; |
457 |
break; |
458 |
|
459 |
case DOUBLE: |
460 |
run_time = the_event->evt.asmt.rhs.dval; |
461 |
have_run_time = 1; |
462 |
return 1; |
463 |
break; |
464 |
|
465 |
case INT: |
466 |
run_time = (double)the_event->evt.asmt.rhs.ival; |
467 |
have_run_time = 1; |
468 |
return 1; |
469 |
break; |
470 |
|
471 |
default: |
472 |
the_event->err_msg = |
473 |
strdup( "Global error. runTime unrecognized.\n" ); |
474 |
return 0; |
475 |
break; |
476 |
} |
477 |
break; |
478 |
|
479 |
case G_INITIALCONFIG: |
480 |
if( the_type == STRING ){ |
481 |
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
482 |
have_initial_config = 1; |
483 |
return 1; |
484 |
} |
485 |
|
486 |
the_event->err_msg = |
487 |
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
488 |
return 0; |
489 |
break; |
490 |
|
491 |
case G_FINALCONFIG: |
492 |
if( the_type == STRING ){ |
493 |
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
494 |
have_final_config = 1; |
495 |
return 1; |
496 |
} |
497 |
|
498 |
the_event->err_msg = |
499 |
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
500 |
return 0; |
501 |
break; |
502 |
|
503 |
case G_NMOL: |
504 |
switch( the_type ){ |
505 |
|
506 |
case STRING: |
507 |
the_event->err_msg = |
508 |
strdup( "Global error. nMol is not a double or int.\n" ); |
509 |
return 0; |
510 |
break; |
511 |
|
512 |
case DOUBLE: |
513 |
n_mol = (int)the_event->evt.asmt.rhs.dval; |
514 |
have_n_mol = 1; |
515 |
return 1; |
516 |
break; |
517 |
|
518 |
case INT: |
519 |
n_mol = the_event->evt.asmt.rhs.ival; |
520 |
have_n_mol = 1; |
521 |
return 1; |
522 |
break; |
523 |
|
524 |
default: |
525 |
the_event->err_msg = |
526 |
strdup( "Global error. nMol unrecognized.\n" ); |
527 |
return 0; |
528 |
break; |
529 |
} |
530 |
break; |
531 |
|
532 |
case G_DENSITY: |
533 |
switch( the_type ){ |
534 |
|
535 |
case STRING: |
536 |
the_event->err_msg = |
537 |
strdup( "Global error. density is not a double or int.\n" ); |
538 |
return 0; |
539 |
break; |
540 |
|
541 |
case DOUBLE: |
542 |
density = the_event->evt.asmt.rhs.dval; |
543 |
have_density = 1; |
544 |
return 1; |
545 |
break; |
546 |
|
547 |
case INT: |
548 |
density = (double)the_event->evt.asmt.rhs.ival; |
549 |
have_density = 1; |
550 |
return 1; |
551 |
break; |
552 |
|
553 |
default: |
554 |
the_event->err_msg = |
555 |
strdup( "Global error. density unrecognized.\n" ); |
556 |
return 0; |
557 |
break; |
558 |
} |
559 |
break; |
560 |
|
561 |
case G_BOX: |
562 |
switch( the_type ){ |
563 |
|
564 |
case STRING: |
565 |
the_event->err_msg = |
566 |
strdup( "Global error. box is not a double or int.\n" ); |
567 |
return 0; |
568 |
break; |
569 |
|
570 |
case DOUBLE: |
571 |
box = the_event->evt.asmt.rhs.dval; |
572 |
have_box = 1; |
573 |
return 1; |
574 |
break; |
575 |
|
576 |
case INT: |
577 |
box = (double)the_event->evt.asmt.rhs.ival; |
578 |
have_box = 1; |
579 |
return 1; |
580 |
break; |
581 |
|
582 |
default: |
583 |
the_event->err_msg = |
584 |
strdup( "Global error. box unrecognized.\n" ); |
585 |
return 0; |
586 |
break; |
587 |
} |
588 |
break; |
589 |
|
590 |
case G_BOXX: |
591 |
switch( the_type ){ |
592 |
|
593 |
case STRING: |
594 |
the_event->err_msg = |
595 |
strdup( "Global error. boxX is not a double or int.\n" ); |
596 |
return 0; |
597 |
break; |
598 |
|
599 |
case DOUBLE: |
600 |
box_x = the_event->evt.asmt.rhs.dval; |
601 |
have_box_x = 1; |
602 |
return 1; |
603 |
break; |
604 |
|
605 |
case INT: |
606 |
box_x = (double)the_event->evt.asmt.rhs.ival; |
607 |
have_box_x = 1; |
608 |
return 1; |
609 |
break; |
610 |
|
611 |
default: |
612 |
the_event->err_msg = |
613 |
strdup( "Global error. boxX unrecognized.\n" ); |
614 |
return 0; |
615 |
break; |
616 |
} |
617 |
break; |
618 |
|
619 |
case G_BOXY: |
620 |
switch( the_type ){ |
621 |
|
622 |
case STRING: |
623 |
the_event->err_msg = |
624 |
strdup( "Global error. boxY is not a double or int.\n" ); |
625 |
return 0; |
626 |
break; |
627 |
|
628 |
case DOUBLE: |
629 |
box_y = the_event->evt.asmt.rhs.dval; |
630 |
have_box_y = 1; |
631 |
return 1; |
632 |
break; |
633 |
|
634 |
case INT: |
635 |
box_y = (double)the_event->evt.asmt.rhs.ival; |
636 |
have_box_y = 1; |
637 |
return 1; |
638 |
break; |
639 |
|
640 |
default: |
641 |
the_event->err_msg = |
642 |
strdup( "Global error. boxY unrecognized.\n" ); |
643 |
return 0; |
644 |
break; |
645 |
} |
646 |
break; |
647 |
|
648 |
case G_BOXZ: |
649 |
switch( the_type ){ |
650 |
|
651 |
case STRING: |
652 |
the_event->err_msg = |
653 |
strdup( "Global error. boxZ is not a double or int.\n" ); |
654 |
return 0; |
655 |
break; |
656 |
|
657 |
case DOUBLE: |
658 |
box_z = the_event->evt.asmt.rhs.dval; |
659 |
have_box_z = 1; |
660 |
return 1; |
661 |
break; |
662 |
|
663 |
case INT: |
664 |
box_z = (double)the_event->evt.asmt.rhs.ival; |
665 |
have_box_z = 1; |
666 |
return 1; |
667 |
break; |
668 |
|
669 |
default: |
670 |
the_event->err_msg = |
671 |
strdup( "Global error. boxZ unrecognized.\n" ); |
672 |
return 0; |
673 |
break; |
674 |
} |
675 |
break; |
676 |
|
677 |
case G_SAMPLETIME: |
678 |
switch( the_type ){ |
679 |
|
680 |
case STRING: |
681 |
the_event->err_msg = |
682 |
strdup( "Global error. sampleTime is not a double or int.\n" ); |
683 |
return 0; |
684 |
break; |
685 |
|
686 |
case DOUBLE: |
687 |
sample_time = the_event->evt.asmt.rhs.dval; |
688 |
have_sample_time = 1; |
689 |
return 1; |
690 |
break; |
691 |
|
692 |
case INT: |
693 |
sample_time = (double)the_event->evt.asmt.rhs.ival; |
694 |
have_sample_time = 1; |
695 |
return 1; |
696 |
break; |
697 |
|
698 |
default: |
699 |
the_event->err_msg = |
700 |
strdup( "Global error. sampleTime unrecognized.\n" ); |
701 |
return 0; |
702 |
break; |
703 |
} |
704 |
break; |
705 |
|
706 |
case G_STATUSTIME: |
707 |
switch( the_type ){ |
708 |
|
709 |
case STRING: |
710 |
the_event->err_msg = |
711 |
strdup( "Global error. statusTime is not a double or int.\n" ); |
712 |
return 0; |
713 |
break; |
714 |
|
715 |
case DOUBLE: |
716 |
status_time = the_event->evt.asmt.rhs.dval; |
717 |
have_status_time = 1; |
718 |
return 1; |
719 |
break; |
720 |
|
721 |
case INT: |
722 |
status_time = (double)the_event->evt.asmt.rhs.ival; |
723 |
have_status_time = 1; |
724 |
return 1; |
725 |
break; |
726 |
|
727 |
default: |
728 |
the_event->err_msg = |
729 |
strdup( "Global error. statusTime unrecognized.\n" ); |
730 |
return 0; |
731 |
break; |
732 |
} |
733 |
break; |
734 |
|
735 |
case G_RESETTIME: |
736 |
switch( the_type ){ |
737 |
|
738 |
case STRING: |
739 |
the_event->err_msg = |
740 |
strdup( "Global error. resetTime is not a double or int.\n" ); |
741 |
return 0; |
742 |
break; |
743 |
|
744 |
case DOUBLE: |
745 |
resetTime = the_event->evt.asmt.rhs.dval; |
746 |
have_reset_time = 1; |
747 |
return 1; |
748 |
break; |
749 |
|
750 |
case INT: |
751 |
resetTime = (double)the_event->evt.asmt.rhs.ival; |
752 |
have_reset_time = 1; |
753 |
return 1; |
754 |
break; |
755 |
|
756 |
default: |
757 |
the_event->err_msg = |
758 |
strdup( "Global error. resetTime unrecognized.\n" ); |
759 |
return 0; |
760 |
break; |
761 |
} |
762 |
break; |
763 |
|
764 |
case G_THERMALTIME: |
765 |
switch( the_type ){ |
766 |
|
767 |
case STRING: |
768 |
the_event->err_msg = |
769 |
strdup( "Global error. thermalTime is not a double or int.\n" ); |
770 |
return 0; |
771 |
break; |
772 |
|
773 |
case DOUBLE: |
774 |
thermal_time = the_event->evt.asmt.rhs.dval; |
775 |
have_thermal_time = 1; |
776 |
return 1; |
777 |
break; |
778 |
|
779 |
case INT: |
780 |
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
781 |
have_thermal_time = 1; |
782 |
return 1; |
783 |
break; |
784 |
|
785 |
default: |
786 |
the_event->err_msg = |
787 |
strdup( "Global error. thermalTime unrecognized.\n" ); |
788 |
return 0; |
789 |
break; |
790 |
} |
791 |
break; |
792 |
|
793 |
case G_ECR: |
794 |
switch( the_type ){ |
795 |
|
796 |
case STRING: |
797 |
the_event->err_msg = |
798 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
799 |
return 0; |
800 |
break; |
801 |
|
802 |
case DOUBLE: |
803 |
ecr = the_event->evt.asmt.rhs.dval; |
804 |
have_ecr = 1; |
805 |
return 1; |
806 |
break; |
807 |
|
808 |
case INT: |
809 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
810 |
have_ecr = 1; |
811 |
return 1; |
812 |
break; |
813 |
|
814 |
default: |
815 |
the_event->err_msg = |
816 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
817 |
return 0; |
818 |
break; |
819 |
} |
820 |
break; |
821 |
|
822 |
case G_EST: |
823 |
switch( the_type ){ |
824 |
|
825 |
case STRING: |
826 |
the_event->err_msg = |
827 |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
828 |
return 0; |
829 |
break; |
830 |
|
831 |
case DOUBLE: |
832 |
est = the_event->evt.asmt.rhs.dval; |
833 |
have_est = 1; |
834 |
return 1; |
835 |
break; |
836 |
|
837 |
case INT: |
838 |
est = (double)the_event->evt.asmt.rhs.ival; |
839 |
have_est = 1; |
840 |
return 1; |
841 |
break; |
842 |
|
843 |
default: |
844 |
the_event->err_msg = |
845 |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
846 |
return 0; |
847 |
break; |
848 |
} |
849 |
break; |
850 |
|
851 |
case G_DIELECTRIC: |
852 |
switch( the_type ){ |
853 |
|
854 |
case STRING: |
855 |
the_event->err_msg = |
856 |
strdup( "Global error. dielectric is not a double or int.\n" ); |
857 |
return 0; |
858 |
break; |
859 |
|
860 |
case DOUBLE: |
861 |
dielectric = the_event->evt.asmt.rhs.dval; |
862 |
have_dielectric = 1; |
863 |
return 1; |
864 |
break; |
865 |
|
866 |
case INT: |
867 |
dielectric = (double)the_event->evt.asmt.rhs.ival; |
868 |
have_dielectric = 1; |
869 |
return 1; |
870 |
break; |
871 |
|
872 |
default: |
873 |
the_event->err_msg = |
874 |
strdup( "Global error. dielectric unrecognized.\n" ); |
875 |
return 0; |
876 |
break; |
877 |
} |
878 |
break; |
879 |
|
880 |
case G_TEMPSET: |
881 |
if( the_type == STRING ){ |
882 |
|
883 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
884 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
885 |
else{ |
886 |
the_event->err_msg = |
887 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
888 |
return 0; |
889 |
} |
890 |
have_tempSet = 1; |
891 |
return 1; |
892 |
} |
893 |
|
894 |
the_event->err_msg = |
895 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
896 |
return 0; |
897 |
break; |
898 |
|
899 |
case G_USEPBC: |
900 |
if( the_type == STRING ){ |
901 |
|
902 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
903 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
904 |
else{ |
905 |
the_event->err_msg = |
906 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
907 |
return 0; |
908 |
} |
909 |
return 1; |
910 |
} |
911 |
|
912 |
the_event->err_msg = |
913 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
914 |
return 0; |
915 |
break; |
916 |
|
917 |
case G_USERF: |
918 |
if( the_type == STRING ){ |
919 |
|
920 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
921 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
922 |
else{ |
923 |
the_event->err_msg = |
924 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
925 |
return 0; |
926 |
} |
927 |
return 1; |
928 |
} |
929 |
|
930 |
the_event->err_msg = |
931 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
932 |
return 0; |
933 |
break; |
934 |
|
935 |
case G_TARGETPRESSURE: |
936 |
switch( the_type ){ |
937 |
|
938 |
case STRING: |
939 |
the_event->err_msg = |
940 |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
941 |
return 0; |
942 |
break; |
943 |
|
944 |
case DOUBLE: |
945 |
target_pressure = the_event->evt.asmt.rhs.dval; |
946 |
have_target_pressure = 1; |
947 |
return 1; |
948 |
break; |
949 |
|
950 |
case INT: |
951 |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
952 |
have_target_pressure = 1; |
953 |
return 1; |
954 |
break; |
955 |
|
956 |
default: |
957 |
the_event->err_msg = |
958 |
strdup( "Global error. targetPressure unrecognized.\n" ); |
959 |
return 0; |
960 |
break; |
961 |
} |
962 |
break; |
963 |
|
964 |
case G_TAUTHERMOSTAT: |
965 |
switch( the_type ){ |
966 |
|
967 |
case STRING: |
968 |
the_event->err_msg = |
969 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
970 |
return 0; |
971 |
break; |
972 |
|
973 |
case DOUBLE: |
974 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
975 |
have_tau_thermostat = 1; |
976 |
return 1; |
977 |
break; |
978 |
|
979 |
case INT: |
980 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
981 |
have_tau_thermostat = 1; |
982 |
return 1; |
983 |
break; |
984 |
|
985 |
default: |
986 |
the_event->err_msg = |
987 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
988 |
return 0; |
989 |
break; |
990 |
} |
991 |
break; |
992 |
|
993 |
case G_TAUBAROSTAT: |
994 |
switch( the_type ){ |
995 |
|
996 |
case STRING: |
997 |
the_event->err_msg = |
998 |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
999 |
return 0; |
1000 |
break; |
1001 |
|
1002 |
case DOUBLE: |
1003 |
tau_barostat = the_event->evt.asmt.rhs.dval; |
1004 |
have_tau_barostat = 1; |
1005 |
return 1; |
1006 |
break; |
1007 |
|
1008 |
case INT: |
1009 |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
1010 |
have_tau_barostat = 1; |
1011 |
return 1; |
1012 |
break; |
1013 |
|
1014 |
default: |
1015 |
the_event->err_msg = |
1016 |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
1017 |
return 0; |
1018 |
break; |
1019 |
} |
1020 |
break; |
1021 |
|
1022 |
case G_ZCONSTIME: |
1023 |
switch( the_type ){ |
1024 |
|
1025 |
case STRING: |
1026 |
the_event->err_msg = |
1027 |
strdup( "Global error. zcons_time is not a double or int.\n" ); |
1028 |
return 0; |
1029 |
break; |
1030 |
|
1031 |
case DOUBLE: |
1032 |
zcons_time = the_event->evt.asmt.rhs.dval; |
1033 |
have_zcons_time = 1; |
1034 |
return 1; |
1035 |
break; |
1036 |
|
1037 |
case INT: |
1038 |
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
1039 |
have_zcons_time = 1; |
1040 |
return 1; |
1041 |
break; |
1042 |
|
1043 |
default: |
1044 |
the_event->err_msg = |
1045 |
strdup( "Global error. zcons_time unrecognized.\n" ); |
1046 |
return 0; |
1047 |
break; |
1048 |
} |
1049 |
break; |
1050 |
|
1051 |
case G_ZCONSTOL: |
1052 |
switch( the_type ){ |
1053 |
|
1054 |
case STRING: |
1055 |
the_event->err_msg = |
1056 |
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1057 |
return 0; |
1058 |
break; |
1059 |
|
1060 |
case DOUBLE: |
1061 |
zcons_tol = the_event->evt.asmt.rhs.dval; |
1062 |
have_zcons_tol = 1; |
1063 |
return 1; |
1064 |
break; |
1065 |
|
1066 |
case INT: |
1067 |
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1068 |
have_zcons_tol = 1; |
1069 |
return 1; |
1070 |
break; |
1071 |
|
1072 |
default: |
1073 |
the_event->err_msg = |
1074 |
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1075 |
return 0; |
1076 |
break; |
1077 |
} |
1078 |
break; |
1079 |
|
1080 |
case G_ZCONSFORCEPOLICY: |
1081 |
switch( the_type ){ |
1082 |
|
1083 |
case STRING: |
1084 |
strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1085 |
|
1086 |
for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1087 |
{ |
1088 |
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1089 |
} |
1090 |
have_zcons_force_policy = 1; |
1091 |
return 1; |
1092 |
break; |
1093 |
|
1094 |
case DOUBLE: |
1095 |
the_event->err_msg = |
1096 |
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1097 |
return 0; |
1098 |
break; |
1099 |
|
1100 |
case INT: |
1101 |
the_event->err_msg = |
1102 |
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1103 |
return 0; |
1104 |
break; |
1105 |
|
1106 |
default: |
1107 |
the_event->err_msg = |
1108 |
strdup( "Global error. zconsForcePolicy unrecognized.\n" ); |
1109 |
return 0; |
1110 |
break; |
1111 |
} |
1112 |
break; |
1113 |
// add more token cases here. |
1114 |
case G_SEED: |
1115 |
switch( the_type ){ |
1116 |
|
1117 |
case STRING: |
1118 |
the_event->err_msg = |
1119 |
strdup( "Global error. seed is not a string.\n" ); |
1120 |
return 0; |
1121 |
return 0; |
1122 |
break; |
1123 |
|
1124 |
case DOUBLE: |
1125 |
have_seed = 1; |
1126 |
seed = (int)the_event->evt.asmt.rhs.dval; |
1127 |
return 1; |
1128 |
break; |
1129 |
|
1130 |
case INT: |
1131 |
have_seed = 1; |
1132 |
seed = the_event->evt.asmt.rhs.ival ; |
1133 |
return 1; |
1134 |
break; |
1135 |
|
1136 |
default: |
1137 |
the_event->err_msg = |
1138 |
strdup( "Global error. seed unrecognized.\n" ); |
1139 |
return 0; |
1140 |
break; |
1141 |
} |
1142 |
break; |
1143 |
// add more token cases here. |
1144 |
|
1145 |
} |
1146 |
} |
1147 |
|
1148 |
switch( the_type ){ |
1149 |
|
1150 |
case STRING: |
1151 |
sprintf( err, |
1152 |
"Global error. Unrecognized assignment:\n" |
1153 |
"\t-> %s = %s\n", |
1154 |
lhs, the_event->evt.asmt.rhs.sval ); |
1155 |
break; |
1156 |
|
1157 |
case DOUBLE: |
1158 |
sprintf( err, |
1159 |
"Global error. Unrecognized assignment:\n" |
1160 |
"\t-> %s = %lf\n", |
1161 |
lhs, the_event->evt.asmt.rhs.dval ); |
1162 |
break; |
1163 |
|
1164 |
case INT: |
1165 |
sprintf( err, |
1166 |
"Global error. Unrecognized assignment:\n" |
1167 |
"\t-> %s = %d\n", |
1168 |
lhs, the_event->evt.asmt.rhs.ival ); |
1169 |
break; |
1170 |
|
1171 |
default: |
1172 |
sprintf( err, |
1173 |
"Global error. Unrecognized assignment:\n" |
1174 |
"\t-> %s = ?\n", |
1175 |
lhs ); |
1176 |
break; |
1177 |
} |
1178 |
|
1179 |
the_event->err_msg = strdup( err ); |
1180 |
return 0; |
1181 |
} |
1182 |
|
1183 |
char* Globals::checkMe( void ){ |
1184 |
|
1185 |
char err[300]; |
1186 |
short int have_err = 0; |
1187 |
|
1188 |
strcpy( err, "Global error. The following are required:\n" ); |
1189 |
|
1190 |
if( !have_force_field ){ |
1191 |
strcat( err, "\t->forceField\n" ); |
1192 |
have_err= 1; |
1193 |
} |
1194 |
|
1195 |
if( !have_n_components ){ |
1196 |
strcat( err, "\t->nComponents\n" ); |
1197 |
have_err= 1; |
1198 |
} |
1199 |
|
1200 |
if( !have_target_temp ){ |
1201 |
strcat( err, "\t->targetTemp\n" ); |
1202 |
have_err= 1; |
1203 |
} |
1204 |
|
1205 |
if( !have_ensemble ){ |
1206 |
strcat( err, "\t->ensemble\n" ); |
1207 |
have_err= 1; |
1208 |
} |
1209 |
|
1210 |
if( !have_dt ){ |
1211 |
strcat( err, "\t->dt\n" ); |
1212 |
have_err= 1; |
1213 |
} |
1214 |
|
1215 |
if( !have_run_time ){ |
1216 |
strcat( err, "\t->runTime\n" ); |
1217 |
have_err= 1; |
1218 |
} |
1219 |
|
1220 |
if( have_err ) return strdup( err ); |
1221 |
|
1222 |
return NULL; |
1223 |
} |
1224 |
|
1225 |
int Globals::globalEnd( event* the_event ){ |
1226 |
|
1227 |
the_event->err_msg = checkMe(); |
1228 |
if( the_event->err_msg != NULL ) return 0; |
1229 |
|
1230 |
return 1; |
1231 |
} |
1232 |
|
1233 |
int Globals::hash( char* text ){ |
1234 |
|
1235 |
register unsigned short int i = 0; // loop counter |
1236 |
int key = 0; // the hash key |
1237 |
|
1238 |
while( text[i] != '\0' ){ |
1239 |
|
1240 |
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1241 |
|
1242 |
i++; |
1243 |
} |
1244 |
|
1245 |
if( key < 0 ){ |
1246 |
|
1247 |
// if the key is less than zero, we've had an overflow error |
1248 |
|
1249 |
sprintf( painCave.errMsg, |
1250 |
"There has been an overflow error in the Globals' hash key."); |
1251 |
painCave.isFatal = 1; |
1252 |
simError(); |
1253 |
#ifdef IS_MPI |
1254 |
if( painCave.isEventLoop ){ |
1255 |
if( worldRank == 0 ) mpiInterfaceExit(); |
1256 |
} |
1257 |
#endif //is_mpi |
1258 |
} |
1259 |
|
1260 |
return key; |
1261 |
} |
1262 |
|
1263 |
void Globals::addHash( char* text, int token ){ |
1264 |
|
1265 |
int key; |
1266 |
LinkedCommand* the_element; |
1267 |
|
1268 |
the_element = new LinkedCommand; |
1269 |
the_element->setValues( text, token ); |
1270 |
|
1271 |
key = hash( text ); |
1272 |
the_element->setNext( command_table[key] ); |
1273 |
command_table[key] = the_element; |
1274 |
} |