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 |
|
53 |
Globals::Globals(){ |
54 |
|
55 |
int i; |
56 |
|
57 |
components = NULL; |
58 |
|
59 |
command_table = new LinkedCommand*[hash_size]; |
60 |
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
61 |
|
62 |
addHash( "forceField", G_FORCEFIELD ); |
63 |
addHash( "nComponents", G_NCOMPONENTS ); |
64 |
addHash( "targetTemp", G_TARGETTEMP ); |
65 |
addHash( "ensemble", G_ENSEMBLE ); |
66 |
|
67 |
addHash( "dt", G_DT ); |
68 |
addHash( "runTime", G_RUNTIME ); |
69 |
|
70 |
addHash( "initialConfig", G_INITIALCONFIG ); |
71 |
addHash( "finalConfig", G_FINALCONFIG ); |
72 |
addHash( "nMol", G_NMOL ); |
73 |
addHash( "density", G_DENSITY ); |
74 |
addHash( "box", G_BOX ); |
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addHash( "boxX", G_BOXX ); |
76 |
addHash( "boxY", G_BOXY ); |
77 |
addHash( "boxZ", G_BOXZ ); |
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addHash( "sampleTime", G_SAMPLETIME ); |
79 |
addHash( "statusTime", G_STATUSTIME ); |
80 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
81 |
addHash( "dielectric", G_DIELECTRIC ); |
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addHash( "tempSet", G_TEMPSET ); |
83 |
addHash( "thermalTime", G_THERMALTIME ); |
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addHash( "mixingRule", G_MIXINGRULE); |
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addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
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addHash( "electrostaticSkinThickness", G_EST ); |
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addHash( "useReactionField", G_USERF ); |
88 |
addHash( "targetPressure", G_TARGETPRESSURE); |
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addHash( "tauThermostat", G_TAUTHERMOSTAT); |
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addHash( "tauBarostat", G_TAUBAROSTAT); |
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addHash( "zconsTime", G_ZCONSTIME); |
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addHash( "nZconstraints", G_NZCONSTRAINTS); |
93 |
addHash( "zconsTol", G_ZCONSTOL); |
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|
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// define some default values |
96 |
|
97 |
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
98 |
usePBC = 1; //default periodic boundry conditions to on |
99 |
useRF = 0; |
100 |
|
101 |
have_force_field = 0; |
102 |
have_n_components = 0; |
103 |
have_target_temp = 0; |
104 |
have_ensemble = 0; |
105 |
have_dt = 0; |
106 |
have_run_time = 0; |
107 |
|
108 |
have_initial_config = 0; |
109 |
have_final_config = 0; |
110 |
have_n_mol = 0; |
111 |
have_density = 0; |
112 |
have_box = 0; |
113 |
have_box_x = 0; |
114 |
have_box_y = 0; |
115 |
have_box_y = 0; |
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have_box_z = 0; |
117 |
have_sample_time = 0; |
118 |
have_status_time = 0; |
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have_thermal_time = 0; |
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have_ecr = 0; |
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have_dielectric = 0; |
122 |
have_tempSet = 0; |
123 |
have_est = 0; |
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have_target_pressure =0; |
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have_q_mass = 0; |
126 |
have_tau_thermostat = 0; |
127 |
have_tau_barostat = 0; |
128 |
have_zcons_time = 0; |
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have_n_zConstraints = 0; |
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have_zConstraints = 0; |
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have_zcons_tol = 0; |
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|
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} |
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|
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Globals::~Globals(){ |
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int i; |
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|
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for( i=0; i<hash_size; i++ ){ |
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if( command_table[i] != NULL ) delete command_table[i]; |
140 |
} |
141 |
delete[] command_table; |
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|
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if( components != NULL ){ |
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for( i=0; i<n_components; i++ ) delete components[i]; |
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delete[] components; |
146 |
} |
147 |
} |
148 |
|
149 |
int Globals::newComponent( event* the_event ){ |
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|
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current_component = new Component; |
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int index = the_event->evt.blk_index; |
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char err[200]; |
154 |
|
155 |
if( have_n_components && index < n_components ) |
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components[index] = current_component; |
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else{ |
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if( have_n_components ){ |
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sprintf( err, "Globals error, %d out of nComponents range", |
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index ); |
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the_event->err_msg = strdup( err ); |
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return 0; |
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} |
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else{ |
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the_event->err_msg = strdup("Globals error, nComponents not given before" |
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"first component declaration." ); |
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return 0; |
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} |
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} |
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|
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return 1; |
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} |
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|
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|
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|
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int Globals::componentAssign( event* the_event ){ |
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|
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switch( the_event->evt.asmt.asmt_type ){ |
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|
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case STRING: |
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return current_component->assignString( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.sval, |
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&(the_event->err_msg)); |
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break; |
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|
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case DOUBLE: |
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return current_component->assignDouble( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.dval, |
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&(the_event->err_msg)); |
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break; |
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|
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case INT: |
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return current_component->assignInt( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.ival, |
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&(the_event->err_msg)); |
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break; |
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|
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default: |
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the_event->err_msg = strdup( "Globals error. Invalid component" |
200 |
" assignment type" ); |
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return 0; |
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break; |
203 |
} |
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return 0; |
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} |
206 |
|
207 |
int Globals::componentEnd( event* the_event ){ |
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|
209 |
the_event->err_msg = current_component->checkMe(); |
210 |
if( the_event->err_msg != NULL ) return 0; |
211 |
|
212 |
return 1; |
213 |
} |
214 |
|
215 |
int Globals::newZconstraint( event* the_event ){ |
216 |
|
217 |
|
218 |
int index = the_event->evt.blk_index; |
219 |
char err[200]; |
220 |
current_zConstraint = new ZconStamp( index ); |
221 |
|
222 |
have_zConstraints = 1; |
223 |
|
224 |
if( have_n_zConstraints && index < n_zConstraints ) |
225 |
zConstraints[index] = current_zConstraint; |
226 |
else{ |
227 |
if( have_n_zConstraints ){ |
228 |
sprintf( err, "Globals error, %d out of nZconstraints range", |
229 |
index ); |
230 |
the_event->err_msg = strdup( err ); |
231 |
return 0; |
232 |
} |
233 |
else{ |
234 |
the_event->err_msg = strdup("Globals error, nZconstraints" |
235 |
" not given before" |
236 |
" first zConstraint declaration." ); |
237 |
return 0; |
238 |
} |
239 |
} |
240 |
|
241 |
return 1; |
242 |
} |
243 |
|
244 |
|
245 |
|
246 |
int Globals::zConstraintAssign( event* the_event ){ |
247 |
|
248 |
switch( the_event->evt.asmt.asmt_type ){ |
249 |
|
250 |
case STRING: |
251 |
return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
252 |
the_event->evt.asmt.rhs.sval, |
253 |
&(the_event->err_msg)); |
254 |
break; |
255 |
|
256 |
case DOUBLE: |
257 |
return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
258 |
the_event->evt.asmt.rhs.dval, |
259 |
&(the_event->err_msg)); |
260 |
break; |
261 |
|
262 |
case INT: |
263 |
return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
264 |
the_event->evt.asmt.rhs.ival, |
265 |
&(the_event->err_msg)); |
266 |
break; |
267 |
|
268 |
default: |
269 |
the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
270 |
" assignment type" ); |
271 |
return 0; |
272 |
break; |
273 |
} |
274 |
return 0; |
275 |
} |
276 |
|
277 |
int Globals::zConstraintEnd( event* the_event ){ |
278 |
|
279 |
the_event->err_msg = current_zConstraint->checkMe(); |
280 |
if( the_event->err_msg != NULL ) return 0; |
281 |
|
282 |
return 1; |
283 |
} |
284 |
|
285 |
int Globals::globalAssign( event* the_event ){ |
286 |
|
287 |
int key; |
288 |
int token; |
289 |
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
290 |
char* lhs = the_event->evt.asmt.lhs; |
291 |
char err[300]; |
292 |
|
293 |
token = 0; |
294 |
key = hash( lhs ); |
295 |
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
296 |
|
297 |
if( token ){ |
298 |
|
299 |
switch( token ){ |
300 |
|
301 |
case G_FORCEFIELD: |
302 |
if( the_type == STRING ){ |
303 |
strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
304 |
have_force_field = 1; |
305 |
return 1; |
306 |
} |
307 |
|
308 |
the_event->err_msg = |
309 |
strdup( "Global error. forceField was not a string assignment.\n" ); |
310 |
return 0; |
311 |
break; |
312 |
|
313 |
case G_NCOMPONENTS: |
314 |
if( the_type == STRING ){ |
315 |
the_event->err_msg = |
316 |
strdup("Global error. nComponents is not a double or an int.\n" ); |
317 |
return 0; |
318 |
} |
319 |
|
320 |
else if( the_type == DOUBLE ){ |
321 |
n_components = (int)the_event->evt.asmt.rhs.dval; |
322 |
components = new Component*[n_components]; |
323 |
have_n_components = 1; |
324 |
return 1; |
325 |
} |
326 |
|
327 |
else{ |
328 |
n_components = the_event->evt.asmt.rhs.ival; |
329 |
components = new Component*[n_components]; |
330 |
have_n_components = 1; |
331 |
return 1; |
332 |
} |
333 |
break; |
334 |
|
335 |
case G_NZCONSTRAINTS: |
336 |
if( the_type == STRING ){ |
337 |
the_event->err_msg = |
338 |
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
339 |
return 0; |
340 |
} |
341 |
|
342 |
else if( the_type == DOUBLE ){ |
343 |
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
344 |
zConstraints = new ZconStamp*[n_zConstraints]; |
345 |
have_n_zConstraints = 1; |
346 |
return 1; |
347 |
} |
348 |
|
349 |
else{ |
350 |
n_zConstraints = the_event->evt.asmt.rhs.ival; |
351 |
zConstraints = new ZconStamp*[n_zConstraints]; |
352 |
have_n_zConstraints = 1; |
353 |
return 1; |
354 |
} |
355 |
break; |
356 |
|
357 |
case G_TARGETTEMP: |
358 |
switch( the_type ){ |
359 |
|
360 |
case STRING: |
361 |
the_event->err_msg = |
362 |
strdup( "Global error. targetTemp is not a double or int.\n" ); |
363 |
return 0; |
364 |
break; |
365 |
|
366 |
case DOUBLE: |
367 |
target_temp = the_event->evt.asmt.rhs.dval; |
368 |
have_target_temp = 1; |
369 |
return 1; |
370 |
break; |
371 |
|
372 |
case INT: |
373 |
target_temp = (double)the_event->evt.asmt.rhs.ival; |
374 |
have_target_temp = 1; |
375 |
return 1; |
376 |
break; |
377 |
|
378 |
default: |
379 |
the_event->err_msg = |
380 |
strdup( "Global error. targetTemp unrecognized.\n" ); |
381 |
return 0; |
382 |
break; |
383 |
} |
384 |
break; |
385 |
|
386 |
case G_ENSEMBLE: |
387 |
if( the_type == STRING ){ |
388 |
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
389 |
have_ensemble = 1; |
390 |
return 1; |
391 |
} |
392 |
|
393 |
the_event->err_msg = |
394 |
strdup( "Global error. ensemble was not assigned to a string\n" ); |
395 |
return 0; |
396 |
break; |
397 |
|
398 |
case G_MIXINGRULE: |
399 |
if( the_type == STRING ){ |
400 |
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
401 |
return 1; |
402 |
} |
403 |
|
404 |
the_event->err_msg = |
405 |
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
406 |
return 0; |
407 |
break; |
408 |
|
409 |
case G_DT: |
410 |
switch( the_type ){ |
411 |
|
412 |
case STRING: |
413 |
the_event->err_msg = |
414 |
strdup( "Global error. dt is not a double or int.\n" ); |
415 |
return 0; |
416 |
break; |
417 |
|
418 |
case DOUBLE: |
419 |
dt = the_event->evt.asmt.rhs.dval; |
420 |
have_dt = 1; |
421 |
return 1; |
422 |
break; |
423 |
|
424 |
case INT: |
425 |
dt = (double)the_event->evt.asmt.rhs.ival; |
426 |
have_dt = 1; |
427 |
return 1; |
428 |
break; |
429 |
|
430 |
default: |
431 |
the_event->err_msg = |
432 |
strdup( "Global error. dt unrecognized.\n" ); |
433 |
return 0; |
434 |
break; |
435 |
} |
436 |
break; |
437 |
|
438 |
case G_RUNTIME: |
439 |
switch( the_type ){ |
440 |
|
441 |
case STRING: |
442 |
the_event->err_msg = |
443 |
strdup( "Global error. runTime is not a double or int.\n" ); |
444 |
return 0; |
445 |
break; |
446 |
|
447 |
case DOUBLE: |
448 |
run_time = the_event->evt.asmt.rhs.dval; |
449 |
have_run_time = 1; |
450 |
return 1; |
451 |
break; |
452 |
|
453 |
case INT: |
454 |
run_time = (double)the_event->evt.asmt.rhs.ival; |
455 |
have_run_time = 1; |
456 |
return 1; |
457 |
break; |
458 |
|
459 |
default: |
460 |
the_event->err_msg = |
461 |
strdup( "Global error. runTime unrecognized.\n" ); |
462 |
return 0; |
463 |
break; |
464 |
} |
465 |
break; |
466 |
|
467 |
case G_INITIALCONFIG: |
468 |
if( the_type == STRING ){ |
469 |
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
470 |
have_initial_config = 1; |
471 |
return 1; |
472 |
} |
473 |
|
474 |
the_event->err_msg = |
475 |
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
476 |
return 0; |
477 |
break; |
478 |
|
479 |
case G_FINALCONFIG: |
480 |
if( the_type == STRING ){ |
481 |
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
482 |
have_final_config = 1; |
483 |
return 1; |
484 |
} |
485 |
|
486 |
the_event->err_msg = |
487 |
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
488 |
return 0; |
489 |
break; |
490 |
|
491 |
case G_NMOL: |
492 |
switch( the_type ){ |
493 |
|
494 |
case STRING: |
495 |
the_event->err_msg = |
496 |
strdup( "Global error. nMol is not a double or int.\n" ); |
497 |
return 0; |
498 |
break; |
499 |
|
500 |
case DOUBLE: |
501 |
n_mol = (int)the_event->evt.asmt.rhs.dval; |
502 |
have_n_mol = 1; |
503 |
return 1; |
504 |
break; |
505 |
|
506 |
case INT: |
507 |
n_mol = the_event->evt.asmt.rhs.ival; |
508 |
have_n_mol = 1; |
509 |
return 1; |
510 |
break; |
511 |
|
512 |
default: |
513 |
the_event->err_msg = |
514 |
strdup( "Global error. nMol unrecognized.\n" ); |
515 |
return 0; |
516 |
break; |
517 |
} |
518 |
break; |
519 |
|
520 |
case G_DENSITY: |
521 |
switch( the_type ){ |
522 |
|
523 |
case STRING: |
524 |
the_event->err_msg = |
525 |
strdup( "Global error. density is not a double or int.\n" ); |
526 |
return 0; |
527 |
break; |
528 |
|
529 |
case DOUBLE: |
530 |
density = the_event->evt.asmt.rhs.dval; |
531 |
have_density = 1; |
532 |
return 1; |
533 |
break; |
534 |
|
535 |
case INT: |
536 |
density = (double)the_event->evt.asmt.rhs.ival; |
537 |
have_density = 1; |
538 |
return 1; |
539 |
break; |
540 |
|
541 |
default: |
542 |
the_event->err_msg = |
543 |
strdup( "Global error. density unrecognized.\n" ); |
544 |
return 0; |
545 |
break; |
546 |
} |
547 |
break; |
548 |
|
549 |
case G_BOX: |
550 |
switch( the_type ){ |
551 |
|
552 |
case STRING: |
553 |
the_event->err_msg = |
554 |
strdup( "Global error. box is not a double or int.\n" ); |
555 |
return 0; |
556 |
break; |
557 |
|
558 |
case DOUBLE: |
559 |
box = the_event->evt.asmt.rhs.dval; |
560 |
have_box = 1; |
561 |
return 1; |
562 |
break; |
563 |
|
564 |
case INT: |
565 |
box = (double)the_event->evt.asmt.rhs.ival; |
566 |
have_box = 1; |
567 |
return 1; |
568 |
break; |
569 |
|
570 |
default: |
571 |
the_event->err_msg = |
572 |
strdup( "Global error. box unrecognized.\n" ); |
573 |
return 0; |
574 |
break; |
575 |
} |
576 |
break; |
577 |
|
578 |
case G_BOXX: |
579 |
switch( the_type ){ |
580 |
|
581 |
case STRING: |
582 |
the_event->err_msg = |
583 |
strdup( "Global error. boxX is not a double or int.\n" ); |
584 |
return 0; |
585 |
break; |
586 |
|
587 |
case DOUBLE: |
588 |
box_x = the_event->evt.asmt.rhs.dval; |
589 |
have_box_x = 1; |
590 |
return 1; |
591 |
break; |
592 |
|
593 |
case INT: |
594 |
box_x = (double)the_event->evt.asmt.rhs.ival; |
595 |
have_box_x = 1; |
596 |
return 1; |
597 |
break; |
598 |
|
599 |
default: |
600 |
the_event->err_msg = |
601 |
strdup( "Global error. boxX unrecognized.\n" ); |
602 |
return 0; |
603 |
break; |
604 |
} |
605 |
break; |
606 |
|
607 |
case G_BOXY: |
608 |
switch( the_type ){ |
609 |
|
610 |
case STRING: |
611 |
the_event->err_msg = |
612 |
strdup( "Global error. boxY is not a double or int.\n" ); |
613 |
return 0; |
614 |
break; |
615 |
|
616 |
case DOUBLE: |
617 |
box_y = the_event->evt.asmt.rhs.dval; |
618 |
have_box_y = 1; |
619 |
return 1; |
620 |
break; |
621 |
|
622 |
case INT: |
623 |
box_y = (double)the_event->evt.asmt.rhs.ival; |
624 |
have_box_y = 1; |
625 |
return 1; |
626 |
break; |
627 |
|
628 |
default: |
629 |
the_event->err_msg = |
630 |
strdup( "Global error. boxY unrecognized.\n" ); |
631 |
return 0; |
632 |
break; |
633 |
} |
634 |
break; |
635 |
|
636 |
case G_BOXZ: |
637 |
switch( the_type ){ |
638 |
|
639 |
case STRING: |
640 |
the_event->err_msg = |
641 |
strdup( "Global error. boxZ is not a double or int.\n" ); |
642 |
return 0; |
643 |
break; |
644 |
|
645 |
case DOUBLE: |
646 |
box_z = the_event->evt.asmt.rhs.dval; |
647 |
have_box_z = 1; |
648 |
return 1; |
649 |
break; |
650 |
|
651 |
case INT: |
652 |
box_z = (double)the_event->evt.asmt.rhs.ival; |
653 |
have_box_z = 1; |
654 |
return 1; |
655 |
break; |
656 |
|
657 |
default: |
658 |
the_event->err_msg = |
659 |
strdup( "Global error. boxZ unrecognized.\n" ); |
660 |
return 0; |
661 |
break; |
662 |
} |
663 |
break; |
664 |
|
665 |
case G_SAMPLETIME: |
666 |
switch( the_type ){ |
667 |
|
668 |
case STRING: |
669 |
the_event->err_msg = |
670 |
strdup( "Global error. sampleTime is not a double or int.\n" ); |
671 |
return 0; |
672 |
break; |
673 |
|
674 |
case DOUBLE: |
675 |
sample_time = the_event->evt.asmt.rhs.dval; |
676 |
have_sample_time = 1; |
677 |
return 1; |
678 |
break; |
679 |
|
680 |
case INT: |
681 |
sample_time = (double)the_event->evt.asmt.rhs.ival; |
682 |
have_sample_time = 1; |
683 |
return 1; |
684 |
break; |
685 |
|
686 |
default: |
687 |
the_event->err_msg = |
688 |
strdup( "Global error. sampleTime unrecognized.\n" ); |
689 |
return 0; |
690 |
break; |
691 |
} |
692 |
break; |
693 |
|
694 |
case G_STATUSTIME: |
695 |
switch( the_type ){ |
696 |
|
697 |
case STRING: |
698 |
the_event->err_msg = |
699 |
strdup( "Global error. statusTime is not a double or int.\n" ); |
700 |
return 0; |
701 |
break; |
702 |
|
703 |
case DOUBLE: |
704 |
status_time = the_event->evt.asmt.rhs.dval; |
705 |
have_status_time = 1; |
706 |
return 1; |
707 |
break; |
708 |
|
709 |
case INT: |
710 |
status_time = (double)the_event->evt.asmt.rhs.ival; |
711 |
have_status_time = 1; |
712 |
return 1; |
713 |
break; |
714 |
|
715 |
default: |
716 |
the_event->err_msg = |
717 |
strdup( "Global error. statusTime unrecognized.\n" ); |
718 |
return 0; |
719 |
break; |
720 |
} |
721 |
break; |
722 |
|
723 |
case G_THERMALTIME: |
724 |
switch( the_type ){ |
725 |
|
726 |
case STRING: |
727 |
the_event->err_msg = |
728 |
strdup( "Global error. thermalTime is not a double or int.\n" ); |
729 |
return 0; |
730 |
break; |
731 |
|
732 |
case DOUBLE: |
733 |
thermal_time = the_event->evt.asmt.rhs.dval; |
734 |
have_thermal_time = 1; |
735 |
return 1; |
736 |
break; |
737 |
|
738 |
case INT: |
739 |
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
740 |
have_thermal_time = 1; |
741 |
return 1; |
742 |
break; |
743 |
|
744 |
default: |
745 |
the_event->err_msg = |
746 |
strdup( "Global error. thermalTime unrecognized.\n" ); |
747 |
return 0; |
748 |
break; |
749 |
} |
750 |
break; |
751 |
|
752 |
case G_ECR: |
753 |
switch( the_type ){ |
754 |
|
755 |
case STRING: |
756 |
the_event->err_msg = |
757 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
758 |
return 0; |
759 |
break; |
760 |
|
761 |
case DOUBLE: |
762 |
ecr = the_event->evt.asmt.rhs.dval; |
763 |
have_ecr = 1; |
764 |
return 1; |
765 |
break; |
766 |
|
767 |
case INT: |
768 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
769 |
have_ecr = 1; |
770 |
return 1; |
771 |
break; |
772 |
|
773 |
default: |
774 |
the_event->err_msg = |
775 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
776 |
return 0; |
777 |
break; |
778 |
} |
779 |
break; |
780 |
|
781 |
case G_EST: |
782 |
switch( the_type ){ |
783 |
|
784 |
case STRING: |
785 |
the_event->err_msg = |
786 |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
787 |
return 0; |
788 |
break; |
789 |
|
790 |
case DOUBLE: |
791 |
est = the_event->evt.asmt.rhs.dval; |
792 |
have_est = 1; |
793 |
return 1; |
794 |
break; |
795 |
|
796 |
case INT: |
797 |
est = (double)the_event->evt.asmt.rhs.ival; |
798 |
have_est = 1; |
799 |
return 1; |
800 |
break; |
801 |
|
802 |
default: |
803 |
the_event->err_msg = |
804 |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
805 |
return 0; |
806 |
break; |
807 |
} |
808 |
break; |
809 |
|
810 |
case G_DIELECTRIC: |
811 |
switch( the_type ){ |
812 |
|
813 |
case STRING: |
814 |
the_event->err_msg = |
815 |
strdup( "Global error. dielectric is not a double or int.\n" ); |
816 |
return 0; |
817 |
break; |
818 |
|
819 |
case DOUBLE: |
820 |
dielectric = the_event->evt.asmt.rhs.dval; |
821 |
have_dielectric = 1; |
822 |
return 1; |
823 |
break; |
824 |
|
825 |
case INT: |
826 |
dielectric = (double)the_event->evt.asmt.rhs.ival; |
827 |
have_dielectric = 1; |
828 |
return 1; |
829 |
break; |
830 |
|
831 |
default: |
832 |
the_event->err_msg = |
833 |
strdup( "Global error. dielectric unrecognized.\n" ); |
834 |
return 0; |
835 |
break; |
836 |
} |
837 |
break; |
838 |
|
839 |
case G_TEMPSET: |
840 |
if( the_type == STRING ){ |
841 |
|
842 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
843 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
844 |
else{ |
845 |
the_event->err_msg = |
846 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
847 |
return 0; |
848 |
} |
849 |
have_tempSet = 1; |
850 |
return 1; |
851 |
} |
852 |
|
853 |
the_event->err_msg = |
854 |
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
855 |
return 0; |
856 |
break; |
857 |
|
858 |
case G_USEPBC: |
859 |
if( the_type == STRING ){ |
860 |
|
861 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
862 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
863 |
else{ |
864 |
the_event->err_msg = |
865 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
866 |
return 0; |
867 |
} |
868 |
return 1; |
869 |
} |
870 |
|
871 |
the_event->err_msg = |
872 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
873 |
return 0; |
874 |
break; |
875 |
|
876 |
case G_USERF: |
877 |
if( the_type == STRING ){ |
878 |
|
879 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
880 |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
881 |
else{ |
882 |
the_event->err_msg = |
883 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
884 |
return 0; |
885 |
} |
886 |
return 1; |
887 |
} |
888 |
|
889 |
the_event->err_msg = |
890 |
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
891 |
return 0; |
892 |
break; |
893 |
|
894 |
case G_TARGETPRESSURE: |
895 |
switch( the_type ){ |
896 |
|
897 |
case STRING: |
898 |
the_event->err_msg = |
899 |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
900 |
return 0; |
901 |
break; |
902 |
|
903 |
case DOUBLE: |
904 |
target_pressure = the_event->evt.asmt.rhs.dval; |
905 |
have_target_pressure = 1; |
906 |
return 1; |
907 |
break; |
908 |
|
909 |
case INT: |
910 |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
911 |
have_target_pressure = 1; |
912 |
return 1; |
913 |
break; |
914 |
|
915 |
default: |
916 |
the_event->err_msg = |
917 |
strdup( "Global error. targetPressure unrecognized.\n" ); |
918 |
return 0; |
919 |
break; |
920 |
} |
921 |
break; |
922 |
|
923 |
case G_TAUTHERMOSTAT: |
924 |
switch( the_type ){ |
925 |
|
926 |
case STRING: |
927 |
the_event->err_msg = |
928 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
929 |
return 0; |
930 |
break; |
931 |
|
932 |
case DOUBLE: |
933 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
934 |
have_tau_thermostat = 1; |
935 |
return 1; |
936 |
break; |
937 |
|
938 |
case INT: |
939 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
940 |
have_tau_thermostat = 1; |
941 |
return 1; |
942 |
break; |
943 |
|
944 |
default: |
945 |
the_event->err_msg = |
946 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
947 |
return 0; |
948 |
break; |
949 |
} |
950 |
break; |
951 |
|
952 |
case G_TAUBAROSTAT: |
953 |
switch( the_type ){ |
954 |
|
955 |
case STRING: |
956 |
the_event->err_msg = |
957 |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
958 |
return 0; |
959 |
break; |
960 |
|
961 |
case DOUBLE: |
962 |
tau_barostat = the_event->evt.asmt.rhs.dval; |
963 |
have_tau_barostat = 1; |
964 |
return 1; |
965 |
break; |
966 |
|
967 |
case INT: |
968 |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
969 |
have_tau_barostat = 1; |
970 |
return 1; |
971 |
break; |
972 |
|
973 |
default: |
974 |
the_event->err_msg = |
975 |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
976 |
return 0; |
977 |
break; |
978 |
} |
979 |
break; |
980 |
|
981 |
case G_ZCONSTIME: |
982 |
switch( the_type ){ |
983 |
|
984 |
case STRING: |
985 |
the_event->err_msg = |
986 |
strdup( "Global error. zcons_time is not a double or int.\n" ); |
987 |
return 0; |
988 |
break; |
989 |
|
990 |
case DOUBLE: |
991 |
zcons_time = the_event->evt.asmt.rhs.dval; |
992 |
have_zcons_time = 1; |
993 |
return 1; |
994 |
break; |
995 |
|
996 |
case INT: |
997 |
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
998 |
have_zcons_time = 1; |
999 |
return 1; |
1000 |
break; |
1001 |
|
1002 |
default: |
1003 |
the_event->err_msg = |
1004 |
strdup( "Global error. zcons_time unrecognized.\n" ); |
1005 |
return 0; |
1006 |
break; |
1007 |
} |
1008 |
break; |
1009 |
|
1010 |
case G_ZCONSTOL: |
1011 |
switch( the_type ){ |
1012 |
|
1013 |
case STRING: |
1014 |
the_event->err_msg = |
1015 |
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1016 |
return 0; |
1017 |
break; |
1018 |
|
1019 |
case DOUBLE: |
1020 |
zcons_tol = the_event->evt.asmt.rhs.dval; |
1021 |
have_zcons_tol = 1; |
1022 |
return 1; |
1023 |
break; |
1024 |
|
1025 |
case INT: |
1026 |
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1027 |
have_zcons_tol = 1; |
1028 |
return 1; |
1029 |
break; |
1030 |
|
1031 |
default: |
1032 |
the_event->err_msg = |
1033 |
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1034 |
return 0; |
1035 |
break; |
1036 |
} |
1037 |
break; |
1038 |
|
1039 |
|
1040 |
// add more token cases here. |
1041 |
|
1042 |
} |
1043 |
} |
1044 |
|
1045 |
switch( the_type ){ |
1046 |
|
1047 |
case STRING: |
1048 |
sprintf( err, |
1049 |
"Global error. Unrecognized assignment:\n" |
1050 |
"\t-> %s = %s\n", |
1051 |
lhs, the_event->evt.asmt.rhs.sval ); |
1052 |
break; |
1053 |
|
1054 |
case DOUBLE: |
1055 |
sprintf( err, |
1056 |
"Global error. Unrecognized assignment:\n" |
1057 |
"\t-> %s = %lf\n", |
1058 |
lhs, the_event->evt.asmt.rhs.dval ); |
1059 |
break; |
1060 |
|
1061 |
case INT: |
1062 |
sprintf( err, |
1063 |
"Global error. Unrecognized assignment:\n" |
1064 |
"\t-> %s = %d\n", |
1065 |
lhs, the_event->evt.asmt.rhs.ival ); |
1066 |
break; |
1067 |
|
1068 |
default: |
1069 |
sprintf( err, |
1070 |
"Global error. Unrecognized assignment:\n" |
1071 |
"\t-> %s = ?\n", |
1072 |
lhs ); |
1073 |
break; |
1074 |
} |
1075 |
|
1076 |
the_event->err_msg = strdup( err ); |
1077 |
return 0; |
1078 |
} |
1079 |
|
1080 |
char* Globals::checkMe( void ){ |
1081 |
|
1082 |
char err[300]; |
1083 |
short int have_err = 0; |
1084 |
|
1085 |
strcpy( err, "Global error. The following are required:\n" ); |
1086 |
|
1087 |
if( !have_force_field ){ |
1088 |
strcat( err, "\t->forceField\n" ); |
1089 |
have_err= 1; |
1090 |
} |
1091 |
|
1092 |
if( !have_n_components ){ |
1093 |
strcat( err, "\t->nComponents\n" ); |
1094 |
have_err= 1; |
1095 |
} |
1096 |
|
1097 |
if( !have_target_temp ){ |
1098 |
strcat( err, "\t->targetTemp\n" ); |
1099 |
have_err= 1; |
1100 |
} |
1101 |
|
1102 |
if( !have_ensemble ){ |
1103 |
strcat( err, "\t->ensemble\n" ); |
1104 |
have_err= 1; |
1105 |
} |
1106 |
|
1107 |
if( !have_dt ){ |
1108 |
strcat( err, "\t->dt\n" ); |
1109 |
have_err= 1; |
1110 |
} |
1111 |
|
1112 |
if( !have_run_time ){ |
1113 |
strcat( err, "\t->runTime\n" ); |
1114 |
have_err= 1; |
1115 |
} |
1116 |
|
1117 |
if( have_err ) return strdup( err ); |
1118 |
|
1119 |
return NULL; |
1120 |
} |
1121 |
|
1122 |
int Globals::globalEnd( event* the_event ){ |
1123 |
|
1124 |
the_event->err_msg = checkMe(); |
1125 |
if( the_event->err_msg != NULL ) return 0; |
1126 |
|
1127 |
return 1; |
1128 |
} |
1129 |
|
1130 |
int Globals::hash( char* text ){ |
1131 |
|
1132 |
register unsigned short int i = 0; // loop counter |
1133 |
int key = 0; // the hash key |
1134 |
|
1135 |
while( text[i] != '\0' ){ |
1136 |
|
1137 |
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1138 |
|
1139 |
i++; |
1140 |
} |
1141 |
|
1142 |
if( key < 0 ){ |
1143 |
|
1144 |
// if the key is less than zero, we've had an overflow error |
1145 |
|
1146 |
sprintf( painCave.errMsg, |
1147 |
"There has been an overflow error in the Globals' hash key."); |
1148 |
painCave.isFatal = 1; |
1149 |
simError(); |
1150 |
#ifdef IS_MPI |
1151 |
if( painCave.isEventLoop ){ |
1152 |
if( worldRank == 0 ) mpiInterfaceExit(); |
1153 |
} |
1154 |
#endif //is_mpi |
1155 |
} |
1156 |
|
1157 |
return key; |
1158 |
} |
1159 |
|
1160 |
void Globals::addHash( char* text, int token ){ |
1161 |
|
1162 |
int key; |
1163 |
LinkedCommand* the_element; |
1164 |
|
1165 |
the_element = new LinkedCommand; |
1166 |
the_element->setValues( text, token ); |
1167 |
|
1168 |
key = hash( text ); |
1169 |
the_element->setNext( command_table[key] ); |
1170 |
command_table[key] = the_element; |
1171 |
} |