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 |
|
50 |
|
51 |
Globals::Globals(){ |
52 |
|
53 |
int i; |
54 |
|
55 |
components = NULL; |
56 |
|
57 |
command_table = new LinkedCommand*[hash_size]; |
58 |
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
59 |
|
60 |
addHash( "forceField", G_FORCEFIELD ); |
61 |
addHash( "nComponents", G_NCOMPONENTS ); |
62 |
addHash( "targetTemp", G_TARGETTEMP ); |
63 |
addHash( "ensemble", G_ENSEMBLE ); |
64 |
|
65 |
addHash( "dt", G_DT ); |
66 |
addHash( "runTime", G_RUNTIME ); |
67 |
|
68 |
addHash( "initialConfig", G_INITIALCONFIG ); |
69 |
addHash( "finalConfig", G_FINALCONFIG ); |
70 |
addHash( "nMol", G_NMOL ); |
71 |
addHash( "density", G_DENSITY ); |
72 |
addHash( "box", G_BOX ); |
73 |
addHash( "boxX", G_BOXX ); |
74 |
addHash( "boxY", G_BOXY ); |
75 |
addHash( "boxZ", G_BOXZ ); |
76 |
addHash( "sampleTime", G_SAMPLETIME ); |
77 |
addHash( "statusTime", G_STATUSTIME ); |
78 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
79 |
addHash( "dielectric", G_DIELECTRIC ); |
80 |
addHash( "tempSet", G_TEMPSET ); |
81 |
addHash( "thermalTime", G_THERMALTIME ); |
82 |
addHash( "mixingRule", G_MIXINGRULE); |
83 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
84 |
addHash( "electrostaticSkinThickness", G_EST ); |
85 |
addHash( "useReactionField", G_USERF ); |
86 |
addHash( "targetPressure", G_TARGETPRESSURE); |
87 |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
88 |
addHash( "tauBarostat", G_TAUBAROSTAT); |
89 |
|
90 |
// define some default values |
91 |
|
92 |
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
93 |
usePBC = 1; //default periodic boundry conditions to on |
94 |
useRF = 0; |
95 |
|
96 |
have_force_field = 0; |
97 |
have_n_components = 0; |
98 |
have_target_temp = 0; |
99 |
have_ensemble = 0; |
100 |
have_dt = 0; |
101 |
have_run_time = 0; |
102 |
|
103 |
have_initial_config = 0; |
104 |
have_final_config = 0; |
105 |
have_n_mol = 0; |
106 |
have_density = 0; |
107 |
have_box = 0; |
108 |
have_box_x = 0; |
109 |
have_box_y = 0; |
110 |
have_box_y = 0; |
111 |
have_box_z = 0; |
112 |
have_sample_time = 0; |
113 |
have_status_time = 0; |
114 |
have_thermal_time = 0; |
115 |
have_ecr = 0; |
116 |
have_dielectric = 0; |
117 |
have_tempSet = 0; |
118 |
have_est = 0; |
119 |
have_target_pressure =0; |
120 |
have_q_mass = 0; |
121 |
have_tau_thermostat = 0; |
122 |
have_tau_barostat = 0; |
123 |
} |
124 |
|
125 |
Globals::~Globals(){ |
126 |
int i; |
127 |
|
128 |
for( i=0; i<hash_size; i++ ){ |
129 |
if( command_table[i] != NULL ) delete command_table[i]; |
130 |
} |
131 |
delete[] command_table; |
132 |
|
133 |
if( components != NULL ){ |
134 |
for( i=0; i<n_components; i++ ) delete components[i]; |
135 |
delete[] components; |
136 |
} |
137 |
} |
138 |
|
139 |
int Globals::newComponent( event* the_event ){ |
140 |
|
141 |
current_component = new Component; |
142 |
int index = the_event->evt.blk_index; |
143 |
char err[200]; |
144 |
|
145 |
if( have_n_components && index < n_components ) |
146 |
components[index] = current_component; |
147 |
else{ |
148 |
if( have_n_components ){ |
149 |
sprintf( err, "Globals error, %d out of nComponents range", |
150 |
index ); |
151 |
the_event->err_msg = strdup( err ); |
152 |
return 0; |
153 |
} |
154 |
else{ |
155 |
the_event->err_msg = strdup("Globals error, nComponents not given before" |
156 |
"first component declaration." ); |
157 |
return 0; |
158 |
} |
159 |
} |
160 |
|
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return 1; |
162 |
} |
163 |
|
164 |
|
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|
166 |
int Globals::componentAssign( event* the_event ){ |
167 |
|
168 |
switch( the_event->evt.asmt.asmt_type ){ |
169 |
|
170 |
case STRING: |
171 |
return current_component->assignString( the_event->evt.asmt.lhs, |
172 |
the_event->evt.asmt.rhs.sval, |
173 |
&(the_event->err_msg)); |
174 |
break; |
175 |
|
176 |
case DOUBLE: |
177 |
return current_component->assignDouble( the_event->evt.asmt.lhs, |
178 |
the_event->evt.asmt.rhs.dval, |
179 |
&(the_event->err_msg)); |
180 |
break; |
181 |
|
182 |
case INT: |
183 |
return current_component->assignInt( the_event->evt.asmt.lhs, |
184 |
the_event->evt.asmt.rhs.ival, |
185 |
&(the_event->err_msg)); |
186 |
break; |
187 |
|
188 |
default: |
189 |
the_event->err_msg = strdup( "Globals error. Invalid component" |
190 |
" assignment type" ); |
191 |
return 0; |
192 |
break; |
193 |
} |
194 |
return 0; |
195 |
} |
196 |
|
197 |
int Globals::componentStartIndex( event* the_event ){ |
198 |
|
199 |
current_component->startIndex( the_event->evt.si.array, |
200 |
the_event->evt.si.n_elements ); |
201 |
return 1; |
202 |
} |
203 |
|
204 |
int Globals::componentEnd( event* the_event ){ |
205 |
|
206 |
the_event->err_msg = current_component->checkMe(); |
207 |
if( the_event->err_msg != NULL ) return 0; |
208 |
|
209 |
return 1; |
210 |
} |
211 |
|
212 |
int Globals::globalAssign( event* the_event ){ |
213 |
|
214 |
int key; |
215 |
int token; |
216 |
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
217 |
char* lhs = the_event->evt.asmt.lhs; |
218 |
char err[300]; |
219 |
|
220 |
token = 0; |
221 |
key = hash( lhs ); |
222 |
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
223 |
|
224 |
if( token ){ |
225 |
|
226 |
switch( token ){ |
227 |
|
228 |
case G_FORCEFIELD: |
229 |
if( the_type == STRING ){ |
230 |
strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
231 |
have_force_field = 1; |
232 |
return 1; |
233 |
} |
234 |
|
235 |
the_event->err_msg = |
236 |
strdup( "Global error. forceField was not a string assignment.\n" ); |
237 |
return 0; |
238 |
break; |
239 |
|
240 |
case G_NCOMPONENTS: |
241 |
if( the_type == STRING ){ |
242 |
the_event->err_msg = |
243 |
strdup("Global error. nComponents is not a double or an int.\n" ); |
244 |
return 0; |
245 |
} |
246 |
|
247 |
else if( the_type == DOUBLE ){ |
248 |
n_components = (int)the_event->evt.asmt.rhs.dval; |
249 |
components = new Component*[n_components]; |
250 |
have_n_components = 1; |
251 |
return 1; |
252 |
} |
253 |
|
254 |
else{ |
255 |
n_components = the_event->evt.asmt.rhs.ival; |
256 |
components = new Component*[n_components]; |
257 |
have_n_components = 1; |
258 |
return 1; |
259 |
} |
260 |
break; |
261 |
|
262 |
case G_TARGETTEMP: |
263 |
switch( the_type ){ |
264 |
|
265 |
case STRING: |
266 |
the_event->err_msg = |
267 |
strdup( "Global error. targetTemp is not a double or int.\n" ); |
268 |
return 0; |
269 |
break; |
270 |
|
271 |
case DOUBLE: |
272 |
target_temp = the_event->evt.asmt.rhs.dval; |
273 |
have_target_temp = 1; |
274 |
return 1; |
275 |
break; |
276 |
|
277 |
case INT: |
278 |
target_temp = (double)the_event->evt.asmt.rhs.ival; |
279 |
have_target_temp = 1; |
280 |
return 1; |
281 |
break; |
282 |
|
283 |
default: |
284 |
the_event->err_msg = |
285 |
strdup( "Global error. targetTemp unrecognized.\n" ); |
286 |
return 0; |
287 |
break; |
288 |
} |
289 |
break; |
290 |
|
291 |
case G_ENSEMBLE: |
292 |
if( the_type == STRING ){ |
293 |
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
294 |
have_ensemble = 1; |
295 |
return 1; |
296 |
} |
297 |
|
298 |
the_event->err_msg = |
299 |
strdup( "Global error. ensemble was not assigned to a string\n" ); |
300 |
return 0; |
301 |
break; |
302 |
|
303 |
case G_MIXINGRULE: |
304 |
if( the_type == STRING ){ |
305 |
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
306 |
return 1; |
307 |
} |
308 |
|
309 |
the_event->err_msg = |
310 |
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
311 |
return 0; |
312 |
break; |
313 |
|
314 |
case G_DT: |
315 |
switch( the_type ){ |
316 |
|
317 |
case STRING: |
318 |
the_event->err_msg = |
319 |
strdup( "Global error. dt is not a double or int.\n" ); |
320 |
return 0; |
321 |
break; |
322 |
|
323 |
case DOUBLE: |
324 |
dt = the_event->evt.asmt.rhs.dval; |
325 |
have_dt = 1; |
326 |
return 1; |
327 |
break; |
328 |
|
329 |
case INT: |
330 |
dt = (double)the_event->evt.asmt.rhs.ival; |
331 |
have_dt = 1; |
332 |
return 1; |
333 |
break; |
334 |
|
335 |
default: |
336 |
the_event->err_msg = |
337 |
strdup( "Global error. dt unrecognized.\n" ); |
338 |
return 0; |
339 |
break; |
340 |
} |
341 |
break; |
342 |
|
343 |
case G_RUNTIME: |
344 |
switch( the_type ){ |
345 |
|
346 |
case STRING: |
347 |
the_event->err_msg = |
348 |
strdup( "Global error. runTime is not a double or int.\n" ); |
349 |
return 0; |
350 |
break; |
351 |
|
352 |
case DOUBLE: |
353 |
run_time = the_event->evt.asmt.rhs.dval; |
354 |
have_run_time = 1; |
355 |
return 1; |
356 |
break; |
357 |
|
358 |
case INT: |
359 |
run_time = (double)the_event->evt.asmt.rhs.ival; |
360 |
have_run_time = 1; |
361 |
return 1; |
362 |
break; |
363 |
|
364 |
default: |
365 |
the_event->err_msg = |
366 |
strdup( "Global error. runTime unrecognized.\n" ); |
367 |
return 0; |
368 |
break; |
369 |
} |
370 |
break; |
371 |
|
372 |
case G_INITIALCONFIG: |
373 |
if( the_type == STRING ){ |
374 |
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
375 |
have_initial_config = 1; |
376 |
return 1; |
377 |
} |
378 |
|
379 |
the_event->err_msg = |
380 |
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
381 |
return 0; |
382 |
break; |
383 |
|
384 |
case G_FINALCONFIG: |
385 |
if( the_type == STRING ){ |
386 |
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
387 |
have_final_config = 1; |
388 |
return 1; |
389 |
} |
390 |
|
391 |
the_event->err_msg = |
392 |
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
393 |
return 0; |
394 |
break; |
395 |
|
396 |
case G_NMOL: |
397 |
switch( the_type ){ |
398 |
|
399 |
case STRING: |
400 |
the_event->err_msg = |
401 |
strdup( "Global error. nMol is not a double or int.\n" ); |
402 |
return 0; |
403 |
break; |
404 |
|
405 |
case DOUBLE: |
406 |
n_mol = (int)the_event->evt.asmt.rhs.dval; |
407 |
have_n_mol = 1; |
408 |
return 1; |
409 |
break; |
410 |
|
411 |
case INT: |
412 |
n_mol = the_event->evt.asmt.rhs.ival; |
413 |
have_n_mol = 1; |
414 |
return 1; |
415 |
break; |
416 |
|
417 |
default: |
418 |
the_event->err_msg = |
419 |
strdup( "Global error. nMol unrecognized.\n" ); |
420 |
return 0; |
421 |
break; |
422 |
} |
423 |
break; |
424 |
|
425 |
case G_DENSITY: |
426 |
switch( the_type ){ |
427 |
|
428 |
case STRING: |
429 |
the_event->err_msg = |
430 |
strdup( "Global error. density is not a double or int.\n" ); |
431 |
return 0; |
432 |
break; |
433 |
|
434 |
case DOUBLE: |
435 |
density = the_event->evt.asmt.rhs.dval; |
436 |
have_density = 1; |
437 |
return 1; |
438 |
break; |
439 |
|
440 |
case INT: |
441 |
density = (double)the_event->evt.asmt.rhs.ival; |
442 |
have_density = 1; |
443 |
return 1; |
444 |
break; |
445 |
|
446 |
default: |
447 |
the_event->err_msg = |
448 |
strdup( "Global error. density unrecognized.\n" ); |
449 |
return 0; |
450 |
break; |
451 |
} |
452 |
break; |
453 |
|
454 |
case G_BOX: |
455 |
switch( the_type ){ |
456 |
|
457 |
case STRING: |
458 |
the_event->err_msg = |
459 |
strdup( "Global error. box is not a double or int.\n" ); |
460 |
return 0; |
461 |
break; |
462 |
|
463 |
case DOUBLE: |
464 |
box = the_event->evt.asmt.rhs.dval; |
465 |
have_box = 1; |
466 |
return 1; |
467 |
break; |
468 |
|
469 |
case INT: |
470 |
box = (double)the_event->evt.asmt.rhs.ival; |
471 |
have_box = 1; |
472 |
return 1; |
473 |
break; |
474 |
|
475 |
default: |
476 |
the_event->err_msg = |
477 |
strdup( "Global error. box unrecognized.\n" ); |
478 |
return 0; |
479 |
break; |
480 |
} |
481 |
break; |
482 |
|
483 |
case G_BOXX: |
484 |
switch( the_type ){ |
485 |
|
486 |
case STRING: |
487 |
the_event->err_msg = |
488 |
strdup( "Global error. boxX is not a double or int.\n" ); |
489 |
return 0; |
490 |
break; |
491 |
|
492 |
case DOUBLE: |
493 |
box_x = the_event->evt.asmt.rhs.dval; |
494 |
have_box_x = 1; |
495 |
return 1; |
496 |
break; |
497 |
|
498 |
case INT: |
499 |
box_x = (double)the_event->evt.asmt.rhs.ival; |
500 |
have_box_x = 1; |
501 |
return 1; |
502 |
break; |
503 |
|
504 |
default: |
505 |
the_event->err_msg = |
506 |
strdup( "Global error. boxX unrecognized.\n" ); |
507 |
return 0; |
508 |
break; |
509 |
} |
510 |
break; |
511 |
|
512 |
case G_BOXY: |
513 |
switch( the_type ){ |
514 |
|
515 |
case STRING: |
516 |
the_event->err_msg = |
517 |
strdup( "Global error. boxY is not a double or int.\n" ); |
518 |
return 0; |
519 |
break; |
520 |
|
521 |
case DOUBLE: |
522 |
box_y = the_event->evt.asmt.rhs.dval; |
523 |
have_box_y = 1; |
524 |
return 1; |
525 |
break; |
526 |
|
527 |
case INT: |
528 |
box_y = (double)the_event->evt.asmt.rhs.ival; |
529 |
have_box_y = 1; |
530 |
return 1; |
531 |
break; |
532 |
|
533 |
default: |
534 |
the_event->err_msg = |
535 |
strdup( "Global error. boxY unrecognized.\n" ); |
536 |
return 0; |
537 |
break; |
538 |
} |
539 |
break; |
540 |
|
541 |
case G_BOXZ: |
542 |
switch( the_type ){ |
543 |
|
544 |
case STRING: |
545 |
the_event->err_msg = |
546 |
strdup( "Global error. boxZ is not a double or int.\n" ); |
547 |
return 0; |
548 |
break; |
549 |
|
550 |
case DOUBLE: |
551 |
box_z = the_event->evt.asmt.rhs.dval; |
552 |
have_box_z = 1; |
553 |
return 1; |
554 |
break; |
555 |
|
556 |
case INT: |
557 |
box_z = (double)the_event->evt.asmt.rhs.ival; |
558 |
have_box_z = 1; |
559 |
return 1; |
560 |
break; |
561 |
|
562 |
default: |
563 |
the_event->err_msg = |
564 |
strdup( "Global error. boxZ unrecognized.\n" ); |
565 |
return 0; |
566 |
break; |
567 |
} |
568 |
break; |
569 |
|
570 |
case G_SAMPLETIME: |
571 |
switch( the_type ){ |
572 |
|
573 |
case STRING: |
574 |
the_event->err_msg = |
575 |
strdup( "Global error. sampleTime is not a double or int.\n" ); |
576 |
return 0; |
577 |
break; |
578 |
|
579 |
case DOUBLE: |
580 |
sample_time = the_event->evt.asmt.rhs.dval; |
581 |
have_sample_time = 1; |
582 |
return 1; |
583 |
break; |
584 |
|
585 |
case INT: |
586 |
sample_time = (double)the_event->evt.asmt.rhs.ival; |
587 |
have_sample_time = 1; |
588 |
return 1; |
589 |
break; |
590 |
|
591 |
default: |
592 |
the_event->err_msg = |
593 |
strdup( "Global error. sampleTime unrecognized.\n" ); |
594 |
return 0; |
595 |
break; |
596 |
} |
597 |
break; |
598 |
|
599 |
case G_STATUSTIME: |
600 |
switch( the_type ){ |
601 |
|
602 |
case STRING: |
603 |
the_event->err_msg = |
604 |
strdup( "Global error. statusTime is not a double or int.\n" ); |
605 |
return 0; |
606 |
break; |
607 |
|
608 |
case DOUBLE: |
609 |
status_time = the_event->evt.asmt.rhs.dval; |
610 |
have_status_time = 1; |
611 |
return 1; |
612 |
break; |
613 |
|
614 |
case INT: |
615 |
status_time = (double)the_event->evt.asmt.rhs.ival; |
616 |
have_status_time = 1; |
617 |
return 1; |
618 |
break; |
619 |
|
620 |
default: |
621 |
the_event->err_msg = |
622 |
strdup( "Global error. statusTime unrecognized.\n" ); |
623 |
return 0; |
624 |
break; |
625 |
} |
626 |
break; |
627 |
|
628 |
case G_THERMALTIME: |
629 |
switch( the_type ){ |
630 |
|
631 |
case STRING: |
632 |
the_event->err_msg = |
633 |
strdup( "Global error. thermalTime is not a double or int.\n" ); |
634 |
return 0; |
635 |
break; |
636 |
|
637 |
case DOUBLE: |
638 |
thermal_time = the_event->evt.asmt.rhs.dval; |
639 |
have_thermal_time = 1; |
640 |
return 1; |
641 |
break; |
642 |
|
643 |
case INT: |
644 |
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
645 |
have_thermal_time = 1; |
646 |
return 1; |
647 |
break; |
648 |
|
649 |
default: |
650 |
the_event->err_msg = |
651 |
strdup( "Global error. thermalTime unrecognized.\n" ); |
652 |
return 0; |
653 |
break; |
654 |
} |
655 |
break; |
656 |
|
657 |
case G_ECR: |
658 |
switch( the_type ){ |
659 |
|
660 |
case STRING: |
661 |
the_event->err_msg = |
662 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
663 |
return 0; |
664 |
break; |
665 |
|
666 |
case DOUBLE: |
667 |
ecr = the_event->evt.asmt.rhs.dval; |
668 |
have_ecr = 1; |
669 |
return 1; |
670 |
break; |
671 |
|
672 |
case INT: |
673 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
674 |
have_ecr = 1; |
675 |
return 1; |
676 |
break; |
677 |
|
678 |
default: |
679 |
the_event->err_msg = |
680 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
681 |
return 0; |
682 |
break; |
683 |
} |
684 |
break; |
685 |
|
686 |
case G_EST: |
687 |
switch( the_type ){ |
688 |
|
689 |
case STRING: |
690 |
the_event->err_msg = |
691 |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
692 |
return 0; |
693 |
break; |
694 |
|
695 |
case DOUBLE: |
696 |
est = the_event->evt.asmt.rhs.dval; |
697 |
have_est = 1; |
698 |
return 1; |
699 |
break; |
700 |
|
701 |
case INT: |
702 |
est = (double)the_event->evt.asmt.rhs.ival; |
703 |
have_est = 1; |
704 |
return 1; |
705 |
break; |
706 |
|
707 |
default: |
708 |
the_event->err_msg = |
709 |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
710 |
return 0; |
711 |
break; |
712 |
} |
713 |
break; |
714 |
|
715 |
case G_DIELECTRIC: |
716 |
switch( the_type ){ |
717 |
|
718 |
case STRING: |
719 |
the_event->err_msg = |
720 |
strdup( "Global error. dielectric is not a double or int.\n" ); |
721 |
return 0; |
722 |
break; |
723 |
|
724 |
case DOUBLE: |
725 |
dielectric = the_event->evt.asmt.rhs.dval; |
726 |
have_dielectric = 1; |
727 |
return 1; |
728 |
break; |
729 |
|
730 |
case INT: |
731 |
dielectric = (double)the_event->evt.asmt.rhs.ival; |
732 |
have_dielectric = 1; |
733 |
return 1; |
734 |
break; |
735 |
|
736 |
default: |
737 |
the_event->err_msg = |
738 |
strdup( "Global error. dielectric unrecognized.\n" ); |
739 |
return 0; |
740 |
break; |
741 |
} |
742 |
break; |
743 |
|
744 |
case G_TEMPSET: |
745 |
if( the_type == STRING ){ |
746 |
|
747 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
748 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
749 |
else{ |
750 |
the_event->err_msg = |
751 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
752 |
return 0; |
753 |
} |
754 |
have_tempSet = 1; |
755 |
return 1; |
756 |
} |
757 |
|
758 |
the_event->err_msg = |
759 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
760 |
return 0; |
761 |
break; |
762 |
|
763 |
case G_USEPBC: |
764 |
if( the_type == STRING ){ |
765 |
|
766 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
767 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
768 |
else{ |
769 |
the_event->err_msg = |
770 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
771 |
return 0; |
772 |
} |
773 |
return 1; |
774 |
} |
775 |
|
776 |
the_event->err_msg = |
777 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
778 |
return 0; |
779 |
break; |
780 |
|
781 |
case G_USERF: |
782 |
if( the_type == STRING ){ |
783 |
|
784 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
785 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
786 |
else{ |
787 |
the_event->err_msg = |
788 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
789 |
return 0; |
790 |
} |
791 |
return 1; |
792 |
} |
793 |
|
794 |
the_event->err_msg = |
795 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
796 |
return 0; |
797 |
break; |
798 |
|
799 |
case G_TARGETPRESSURE: |
800 |
switch( the_type ){ |
801 |
|
802 |
case STRING: |
803 |
the_event->err_msg = |
804 |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
805 |
return 0; |
806 |
break; |
807 |
|
808 |
case DOUBLE: |
809 |
target_pressure = the_event->evt.asmt.rhs.dval; |
810 |
have_target_pressure = 1; |
811 |
return 1; |
812 |
break; |
813 |
|
814 |
case INT: |
815 |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
816 |
have_target_pressure = 1; |
817 |
return 1; |
818 |
break; |
819 |
|
820 |
default: |
821 |
the_event->err_msg = |
822 |
strdup( "Global error. targetPressure unrecognized.\n" ); |
823 |
return 0; |
824 |
break; |
825 |
} |
826 |
break; |
827 |
|
828 |
case G_TAUTHERMOSTAT: |
829 |
switch( the_type ){ |
830 |
|
831 |
case STRING: |
832 |
the_event->err_msg = |
833 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
834 |
return 0; |
835 |
break; |
836 |
|
837 |
case DOUBLE: |
838 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
839 |
have_tau_thermostat = 1; |
840 |
return 1; |
841 |
break; |
842 |
|
843 |
case INT: |
844 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
845 |
have_tau_thermostat = 1; |
846 |
return 1; |
847 |
break; |
848 |
|
849 |
default: |
850 |
the_event->err_msg = |
851 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
852 |
return 0; |
853 |
break; |
854 |
} |
855 |
break; |
856 |
|
857 |
case G_TAUBAROSTAT: |
858 |
switch( the_type ){ |
859 |
|
860 |
case STRING: |
861 |
the_event->err_msg = |
862 |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
863 |
return 0; |
864 |
break; |
865 |
|
866 |
case DOUBLE: |
867 |
tau_barostat = the_event->evt.asmt.rhs.dval; |
868 |
have_tau_barostat = 1; |
869 |
return 1; |
870 |
break; |
871 |
|
872 |
case INT: |
873 |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
874 |
have_tau_barostat = 1; |
875 |
return 1; |
876 |
break; |
877 |
|
878 |
default: |
879 |
the_event->err_msg = |
880 |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
881 |
return 0; |
882 |
break; |
883 |
} |
884 |
break; |
885 |
|
886 |
} |
887 |
} |
888 |
|
889 |
switch( the_type ){ |
890 |
|
891 |
case STRING: |
892 |
sprintf( err, |
893 |
"Global error. Unrecognized assignment:\n" |
894 |
"\t-> %s = %s\n", |
895 |
lhs, the_event->evt.asmt.rhs.sval ); |
896 |
break; |
897 |
|
898 |
case DOUBLE: |
899 |
sprintf( err, |
900 |
"Global error. Unrecognized assignment:\n" |
901 |
"\t-> %s = %lf\n", |
902 |
lhs, the_event->evt.asmt.rhs.dval ); |
903 |
break; |
904 |
|
905 |
case INT: |
906 |
sprintf( err, |
907 |
"Global error. Unrecognized assignment:\n" |
908 |
"\t-> %s = %d\n", |
909 |
lhs, the_event->evt.asmt.rhs.ival ); |
910 |
break; |
911 |
|
912 |
default: |
913 |
sprintf( err, |
914 |
"Global error. Unrecognized assignment:\n" |
915 |
"\t-> %s = ?\n", |
916 |
lhs ); |
917 |
break; |
918 |
} |
919 |
|
920 |
the_event->err_msg = strdup( err ); |
921 |
return 0; |
922 |
} |
923 |
|
924 |
char* Globals::checkMe( void ){ |
925 |
|
926 |
char err[300]; |
927 |
short int have_err = 0; |
928 |
|
929 |
strcpy( err, "Global error. The following are required:\n" ); |
930 |
|
931 |
if( !have_force_field ){ |
932 |
strcat( err, "\t->forceField\n" ); |
933 |
have_err= 1; |
934 |
} |
935 |
|
936 |
if( !have_n_components ){ |
937 |
strcat( err, "\t->nComponents\n" ); |
938 |
have_err= 1; |
939 |
} |
940 |
|
941 |
if( !have_target_temp ){ |
942 |
strcat( err, "\t->targetTemp\n" ); |
943 |
have_err= 1; |
944 |
} |
945 |
|
946 |
if( !have_ensemble ){ |
947 |
strcat( err, "\t->ensemble\n" ); |
948 |
have_err= 1; |
949 |
} |
950 |
|
951 |
if( !have_dt ){ |
952 |
strcat( err, "\t->dt\n" ); |
953 |
have_err= 1; |
954 |
} |
955 |
|
956 |
if( !have_run_time ){ |
957 |
strcat( err, "\t->runTime\n" ); |
958 |
have_err= 1; |
959 |
} |
960 |
|
961 |
if( have_err ) return strdup( err ); |
962 |
|
963 |
return NULL; |
964 |
} |
965 |
|
966 |
int Globals::globalEnd( event* the_event ){ |
967 |
|
968 |
the_event->err_msg = checkMe(); |
969 |
if( the_event->err_msg != NULL ) return 0; |
970 |
|
971 |
return 1; |
972 |
} |
973 |
|
974 |
int Globals::hash( char* text ){ |
975 |
|
976 |
register unsigned short int i = 0; // loop counter |
977 |
int key = 0; // the hash key |
978 |
|
979 |
while( text[i] != '\0' ){ |
980 |
|
981 |
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
982 |
|
983 |
i++; |
984 |
} |
985 |
|
986 |
if( key < 0 ){ |
987 |
|
988 |
// if the key is less than zero, we've had an overflow error |
989 |
|
990 |
sprintf( painCave.errMsg, |
991 |
"There has been an overflow error in the Globals' hash key."); |
992 |
painCave.isFatal = 1; |
993 |
simError(); |
994 |
#ifdef IS_MPI |
995 |
if( painCave.isEventLoop ){ |
996 |
if( worldRank == 0 ) mpiInterfaceExit(); |
997 |
} |
998 |
#endif //is_mpi |
999 |
} |
1000 |
|
1001 |
return key; |
1002 |
} |
1003 |
|
1004 |
void Globals::addHash( char* text, int token ){ |
1005 |
|
1006 |
int key; |
1007 |
LinkedCommand* the_element; |
1008 |
|
1009 |
the_element = new LinkedCommand; |
1010 |
the_element->setValues( text, token ); |
1011 |
|
1012 |
key = hash( text ); |
1013 |
the_element->setNext( command_table[key] ); |
1014 |
command_table[key] = the_element; |
1015 |
} |