1 |
mmeineke |
377 |
#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 |
gezelter |
394 |
#define G_ECR 17 |
39 |
mmeineke |
377 |
#define G_DIELECTRIC 18 |
40 |
|
|
#define G_TEMPSET 19 |
41 |
|
|
#define G_THERMALTIME 20 |
42 |
gezelter |
394 |
#define G_USEPBC 21 |
43 |
|
|
#define G_MIXINGRULE 22 |
44 |
|
|
#define G_EST 23 |
45 |
|
|
#define G_USERF 24 |
46 |
mmeineke |
377 |
|
47 |
|
|
|
48 |
|
|
Globals::Globals(){ |
49 |
|
|
|
50 |
|
|
int i; |
51 |
|
|
|
52 |
|
|
components = NULL; |
53 |
|
|
|
54 |
|
|
command_table = new LinkedCommand*[hash_size]; |
55 |
|
|
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
56 |
|
|
|
57 |
|
|
addHash( "forceField", G_FORCEFIELD ); |
58 |
|
|
addHash( "nComponents", G_NCOMPONENTS ); |
59 |
|
|
addHash( "targetTemp", G_TARGETTEMP ); |
60 |
|
|
addHash( "ensemble", G_ENSEMBLE ); |
61 |
|
|
|
62 |
|
|
addHash( "dt", G_DT ); |
63 |
|
|
addHash( "runTime", G_RUNTIME ); |
64 |
|
|
|
65 |
|
|
addHash( "initialConfig", G_INITIALCONFIG ); |
66 |
|
|
addHash( "finalConfig", G_FINALCONFIG ); |
67 |
|
|
addHash( "nMol", G_NMOL ); |
68 |
|
|
addHash( "density", G_DENSITY ); |
69 |
|
|
addHash( "box", G_BOX ); |
70 |
|
|
addHash( "boxX", G_BOXX ); |
71 |
|
|
addHash( "boxY", G_BOXY ); |
72 |
|
|
addHash( "boxZ", G_BOXZ ); |
73 |
|
|
addHash( "sampleTime", G_SAMPLETIME ); |
74 |
|
|
addHash( "statusTime", G_STATUSTIME ); |
75 |
gezelter |
394 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
76 |
mmeineke |
377 |
addHash( "dielectric", G_DIELECTRIC ); |
77 |
|
|
addHash( "tempSet", G_TEMPSET ); |
78 |
|
|
addHash( "thermalTime", G_THERMALTIME ); |
79 |
|
|
addHash( "mixingRule", G_MIXINGRULE); |
80 |
gezelter |
394 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
81 |
|
|
addHash( "electrostaticSkinThickness", G_EST ); |
82 |
|
|
addHash( "useReactionField", G_USERF ); |
83 |
mmeineke |
377 |
|
84 |
|
|
// define some default values |
85 |
|
|
|
86 |
|
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
87 |
|
|
usePBC = 1; //default periodic boundry conditions to on |
88 |
gezelter |
394 |
useRF = 0; |
89 |
mmeineke |
377 |
|
90 |
|
|
have_force_field = 0; |
91 |
|
|
have_n_components = 0; |
92 |
|
|
have_target_temp = 0; |
93 |
|
|
have_ensemble = 0; |
94 |
|
|
have_dt = 0; |
95 |
|
|
have_run_time = 0; |
96 |
|
|
|
97 |
|
|
have_initial_config = 0; |
98 |
|
|
have_final_config = 0; |
99 |
|
|
have_n_mol = 0; |
100 |
|
|
have_density = 0; |
101 |
|
|
have_box = 0; |
102 |
|
|
have_box_x = 0; |
103 |
|
|
have_box_y = 0; |
104 |
|
|
have_box_y = 0; |
105 |
|
|
have_box_z = 0; |
106 |
|
|
have_sample_time = 0; |
107 |
|
|
have_status_time = 0; |
108 |
|
|
have_thermal_time = 0; |
109 |
gezelter |
394 |
have_ecr = 0; |
110 |
mmeineke |
377 |
have_dielectric = 0; |
111 |
|
|
have_tempSet = 0; |
112 |
gezelter |
394 |
have_est = 0; |
113 |
mmeineke |
377 |
} |
114 |
|
|
|
115 |
|
|
Globals::~Globals(){ |
116 |
|
|
int i; |
117 |
|
|
|
118 |
|
|
for( i=0; i<hash_size; i++ ){ |
119 |
|
|
if( command_table[i] != NULL ) delete command_table[i]; |
120 |
|
|
} |
121 |
|
|
delete[] command_table; |
122 |
|
|
|
123 |
|
|
if( components != NULL ){ |
124 |
|
|
for( i=0; i<n_components; i++ ) delete components[i]; |
125 |
|
|
delete[] components; |
126 |
|
|
} |
127 |
|
|
} |
128 |
|
|
|
129 |
|
|
int Globals::newComponent( event* the_event ){ |
130 |
|
|
|
131 |
|
|
current_component = new Component; |
132 |
|
|
int index = the_event->evt.blk_index; |
133 |
|
|
char err[200]; |
134 |
|
|
|
135 |
|
|
if( have_n_components && index < n_components ) |
136 |
|
|
components[index] = current_component; |
137 |
|
|
else{ |
138 |
|
|
if( have_n_components ){ |
139 |
|
|
sprintf( err, "Globals error, %d out of nComponents range", |
140 |
|
|
index ); |
141 |
|
|
the_event->err_msg = strdup( err ); |
142 |
|
|
return 0; |
143 |
|
|
} |
144 |
|
|
else{ |
145 |
|
|
the_event->err_msg = strdup("Globals error, nComponents not given before" |
146 |
|
|
"first component declaration." ); |
147 |
|
|
return 0; |
148 |
|
|
} |
149 |
|
|
} |
150 |
|
|
|
151 |
|
|
return 1; |
152 |
|
|
} |
153 |
|
|
|
154 |
|
|
|
155 |
|
|
|
156 |
|
|
int Globals::componentAssign( event* the_event ){ |
157 |
|
|
|
158 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
159 |
|
|
|
160 |
|
|
case STRING: |
161 |
|
|
return current_component->assignString( the_event->evt.asmt.lhs, |
162 |
|
|
the_event->evt.asmt.rhs.sval, |
163 |
|
|
&(the_event->err_msg)); |
164 |
|
|
break; |
165 |
|
|
|
166 |
|
|
case DOUBLE: |
167 |
|
|
return current_component->assignDouble( the_event->evt.asmt.lhs, |
168 |
|
|
the_event->evt.asmt.rhs.dval, |
169 |
|
|
&(the_event->err_msg)); |
170 |
|
|
break; |
171 |
|
|
|
172 |
|
|
case INT: |
173 |
|
|
return current_component->assignInt( the_event->evt.asmt.lhs, |
174 |
|
|
the_event->evt.asmt.rhs.ival, |
175 |
|
|
&(the_event->err_msg)); |
176 |
|
|
break; |
177 |
|
|
|
178 |
|
|
default: |
179 |
|
|
the_event->err_msg = strdup( "Globals error. Invalid component" |
180 |
|
|
" assignment type" ); |
181 |
|
|
return 0; |
182 |
|
|
break; |
183 |
|
|
} |
184 |
|
|
return 0; |
185 |
|
|
} |
186 |
|
|
|
187 |
|
|
int Globals::componentStartIndex( event* the_event ){ |
188 |
|
|
|
189 |
|
|
current_component->startIndex( the_event->evt.si.array, |
190 |
|
|
the_event->evt.si.n_elements ); |
191 |
|
|
return 1; |
192 |
|
|
} |
193 |
|
|
|
194 |
|
|
int Globals::componentEnd( event* the_event ){ |
195 |
|
|
|
196 |
|
|
the_event->err_msg = current_component->checkMe(); |
197 |
|
|
if( the_event->err_msg != NULL ) return 0; |
198 |
|
|
|
199 |
|
|
return 1; |
200 |
|
|
} |
201 |
|
|
|
202 |
|
|
int Globals::globalAssign( event* the_event ){ |
203 |
|
|
|
204 |
|
|
int key; |
205 |
|
|
int token; |
206 |
|
|
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
207 |
|
|
char* lhs = the_event->evt.asmt.lhs; |
208 |
|
|
char err[300]; |
209 |
|
|
|
210 |
|
|
token = 0; |
211 |
|
|
key = hash( lhs ); |
212 |
|
|
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
213 |
|
|
|
214 |
|
|
if( token ){ |
215 |
|
|
|
216 |
|
|
switch( token ){ |
217 |
|
|
|
218 |
|
|
case G_FORCEFIELD: |
219 |
|
|
if( the_type == STRING ){ |
220 |
|
|
strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
221 |
|
|
have_force_field = 1; |
222 |
|
|
return 1; |
223 |
|
|
} |
224 |
|
|
|
225 |
|
|
the_event->err_msg = |
226 |
|
|
strdup( "Global error. forceField was not a string assignment.\n" ); |
227 |
|
|
return 0; |
228 |
|
|
break; |
229 |
|
|
|
230 |
|
|
case G_NCOMPONENTS: |
231 |
|
|
if( the_type == STRING ){ |
232 |
|
|
the_event->err_msg = |
233 |
|
|
strdup("Global error. nComponents is not a double or an int.\n" ); |
234 |
|
|
return 0; |
235 |
|
|
} |
236 |
|
|
|
237 |
|
|
else if( the_type == DOUBLE ){ |
238 |
|
|
n_components = (int)the_event->evt.asmt.rhs.dval; |
239 |
|
|
components = new Component*[n_components]; |
240 |
|
|
have_n_components = 1; |
241 |
|
|
return 1; |
242 |
|
|
} |
243 |
|
|
|
244 |
|
|
else{ |
245 |
|
|
n_components = the_event->evt.asmt.rhs.ival; |
246 |
|
|
components = new Component*[n_components]; |
247 |
|
|
have_n_components = 1; |
248 |
|
|
return 1; |
249 |
|
|
} |
250 |
|
|
break; |
251 |
|
|
|
252 |
|
|
case G_TARGETTEMP: |
253 |
|
|
switch( the_type ){ |
254 |
|
|
|
255 |
|
|
case STRING: |
256 |
|
|
the_event->err_msg = |
257 |
|
|
strdup( "Global error. targetTemp is not a double or int.\n" ); |
258 |
|
|
return 0; |
259 |
|
|
break; |
260 |
|
|
|
261 |
|
|
case DOUBLE: |
262 |
|
|
target_temp = the_event->evt.asmt.rhs.dval; |
263 |
|
|
have_target_temp = 1; |
264 |
|
|
return 1; |
265 |
|
|
break; |
266 |
|
|
|
267 |
|
|
case INT: |
268 |
|
|
target_temp = (double)the_event->evt.asmt.rhs.ival; |
269 |
|
|
have_target_temp = 1; |
270 |
|
|
return 1; |
271 |
|
|
break; |
272 |
|
|
|
273 |
|
|
default: |
274 |
|
|
the_event->err_msg = |
275 |
|
|
strdup( "Global error. targetTemp unrecognized.\n" ); |
276 |
|
|
return 0; |
277 |
|
|
break; |
278 |
|
|
} |
279 |
|
|
break; |
280 |
|
|
|
281 |
|
|
case G_ENSEMBLE: |
282 |
|
|
if( the_type == STRING ){ |
283 |
|
|
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
284 |
|
|
have_ensemble = 1; |
285 |
|
|
return 1; |
286 |
|
|
} |
287 |
|
|
|
288 |
|
|
the_event->err_msg = |
289 |
|
|
strdup( "Global error. ensemble was not assigned to a string\n" ); |
290 |
|
|
return 0; |
291 |
|
|
break; |
292 |
|
|
|
293 |
|
|
case G_MIXINGRULE: |
294 |
|
|
if( the_type == STRING ){ |
295 |
|
|
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
296 |
|
|
return 1; |
297 |
|
|
} |
298 |
|
|
|
299 |
|
|
the_event->err_msg = |
300 |
|
|
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
301 |
|
|
return 0; |
302 |
|
|
break; |
303 |
|
|
|
304 |
|
|
case G_DT: |
305 |
|
|
switch( the_type ){ |
306 |
|
|
|
307 |
|
|
case STRING: |
308 |
|
|
the_event->err_msg = |
309 |
|
|
strdup( "Global error. dt is not a double or int.\n" ); |
310 |
|
|
return 0; |
311 |
|
|
break; |
312 |
|
|
|
313 |
|
|
case DOUBLE: |
314 |
|
|
dt = the_event->evt.asmt.rhs.dval; |
315 |
|
|
have_dt = 1; |
316 |
|
|
return 1; |
317 |
|
|
break; |
318 |
|
|
|
319 |
|
|
case INT: |
320 |
|
|
dt = (double)the_event->evt.asmt.rhs.ival; |
321 |
|
|
have_dt = 1; |
322 |
|
|
return 1; |
323 |
|
|
break; |
324 |
|
|
|
325 |
|
|
default: |
326 |
|
|
the_event->err_msg = |
327 |
|
|
strdup( "Global error. dt unrecognized.\n" ); |
328 |
|
|
return 0; |
329 |
|
|
break; |
330 |
|
|
} |
331 |
|
|
break; |
332 |
|
|
|
333 |
|
|
case G_RUNTIME: |
334 |
|
|
switch( the_type ){ |
335 |
|
|
|
336 |
|
|
case STRING: |
337 |
|
|
the_event->err_msg = |
338 |
|
|
strdup( "Global error. runTime is not a double or int.\n" ); |
339 |
|
|
return 0; |
340 |
|
|
break; |
341 |
|
|
|
342 |
|
|
case DOUBLE: |
343 |
|
|
run_time = the_event->evt.asmt.rhs.dval; |
344 |
|
|
have_run_time = 1; |
345 |
|
|
return 1; |
346 |
|
|
break; |
347 |
|
|
|
348 |
|
|
case INT: |
349 |
|
|
run_time = (double)the_event->evt.asmt.rhs.ival; |
350 |
|
|
have_run_time = 1; |
351 |
|
|
return 1; |
352 |
|
|
break; |
353 |
|
|
|
354 |
|
|
default: |
355 |
|
|
the_event->err_msg = |
356 |
|
|
strdup( "Global error. runTime unrecognized.\n" ); |
357 |
|
|
return 0; |
358 |
|
|
break; |
359 |
|
|
} |
360 |
|
|
break; |
361 |
|
|
|
362 |
|
|
case G_INITIALCONFIG: |
363 |
|
|
if( the_type == STRING ){ |
364 |
|
|
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
365 |
|
|
have_initial_config = 1; |
366 |
|
|
return 1; |
367 |
|
|
} |
368 |
|
|
|
369 |
|
|
the_event->err_msg = |
370 |
|
|
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
371 |
|
|
return 0; |
372 |
|
|
break; |
373 |
|
|
|
374 |
|
|
case G_FINALCONFIG: |
375 |
|
|
if( the_type == STRING ){ |
376 |
|
|
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
377 |
|
|
have_final_config = 1; |
378 |
|
|
return 1; |
379 |
|
|
} |
380 |
|
|
|
381 |
|
|
the_event->err_msg = |
382 |
|
|
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
383 |
|
|
return 0; |
384 |
|
|
break; |
385 |
|
|
|
386 |
|
|
case G_NMOL: |
387 |
|
|
switch( the_type ){ |
388 |
|
|
|
389 |
|
|
case STRING: |
390 |
|
|
the_event->err_msg = |
391 |
|
|
strdup( "Global error. nMol is not a double or int.\n" ); |
392 |
|
|
return 0; |
393 |
|
|
break; |
394 |
|
|
|
395 |
|
|
case DOUBLE: |
396 |
|
|
n_mol = (int)the_event->evt.asmt.rhs.dval; |
397 |
|
|
have_n_mol = 1; |
398 |
|
|
return 1; |
399 |
|
|
break; |
400 |
|
|
|
401 |
|
|
case INT: |
402 |
|
|
n_mol = the_event->evt.asmt.rhs.ival; |
403 |
|
|
have_n_mol = 1; |
404 |
|
|
return 1; |
405 |
|
|
break; |
406 |
|
|
|
407 |
|
|
default: |
408 |
|
|
the_event->err_msg = |
409 |
|
|
strdup( "Global error. nMol unrecognized.\n" ); |
410 |
|
|
return 0; |
411 |
|
|
break; |
412 |
|
|
} |
413 |
|
|
break; |
414 |
|
|
|
415 |
|
|
case G_DENSITY: |
416 |
|
|
switch( the_type ){ |
417 |
|
|
|
418 |
|
|
case STRING: |
419 |
|
|
the_event->err_msg = |
420 |
|
|
strdup( "Global error. density is not a double or int.\n" ); |
421 |
|
|
return 0; |
422 |
|
|
break; |
423 |
|
|
|
424 |
|
|
case DOUBLE: |
425 |
|
|
density = the_event->evt.asmt.rhs.dval; |
426 |
|
|
have_density = 1; |
427 |
|
|
return 1; |
428 |
|
|
break; |
429 |
|
|
|
430 |
|
|
case INT: |
431 |
|
|
density = (double)the_event->evt.asmt.rhs.ival; |
432 |
|
|
have_density = 1; |
433 |
|
|
return 1; |
434 |
|
|
break; |
435 |
|
|
|
436 |
|
|
default: |
437 |
|
|
the_event->err_msg = |
438 |
|
|
strdup( "Global error. density unrecognized.\n" ); |
439 |
|
|
return 0; |
440 |
|
|
break; |
441 |
|
|
} |
442 |
|
|
break; |
443 |
|
|
|
444 |
|
|
case G_BOX: |
445 |
|
|
switch( the_type ){ |
446 |
|
|
|
447 |
|
|
case STRING: |
448 |
|
|
the_event->err_msg = |
449 |
|
|
strdup( "Global error. box is not a double or int.\n" ); |
450 |
|
|
return 0; |
451 |
|
|
break; |
452 |
|
|
|
453 |
|
|
case DOUBLE: |
454 |
|
|
box = the_event->evt.asmt.rhs.dval; |
455 |
|
|
have_box = 1; |
456 |
|
|
return 1; |
457 |
|
|
break; |
458 |
|
|
|
459 |
|
|
case INT: |
460 |
|
|
box = (double)the_event->evt.asmt.rhs.ival; |
461 |
|
|
have_box = 1; |
462 |
|
|
return 1; |
463 |
|
|
break; |
464 |
|
|
|
465 |
|
|
default: |
466 |
|
|
the_event->err_msg = |
467 |
|
|
strdup( "Global error. box unrecognized.\n" ); |
468 |
|
|
return 0; |
469 |
|
|
break; |
470 |
|
|
} |
471 |
|
|
break; |
472 |
|
|
|
473 |
|
|
case G_BOXX: |
474 |
|
|
switch( the_type ){ |
475 |
|
|
|
476 |
|
|
case STRING: |
477 |
|
|
the_event->err_msg = |
478 |
|
|
strdup( "Global error. boxX is not a double or int.\n" ); |
479 |
|
|
return 0; |
480 |
|
|
break; |
481 |
|
|
|
482 |
|
|
case DOUBLE: |
483 |
|
|
box_x = the_event->evt.asmt.rhs.dval; |
484 |
|
|
have_box_x = 1; |
485 |
|
|
return 1; |
486 |
|
|
break; |
487 |
|
|
|
488 |
|
|
case INT: |
489 |
|
|
box_x = (double)the_event->evt.asmt.rhs.ival; |
490 |
|
|
have_box_x = 1; |
491 |
|
|
return 1; |
492 |
|
|
break; |
493 |
|
|
|
494 |
|
|
default: |
495 |
|
|
the_event->err_msg = |
496 |
|
|
strdup( "Global error. boxX unrecognized.\n" ); |
497 |
|
|
return 0; |
498 |
|
|
break; |
499 |
|
|
} |
500 |
|
|
break; |
501 |
|
|
|
502 |
|
|
case G_BOXY: |
503 |
|
|
switch( the_type ){ |
504 |
|
|
|
505 |
|
|
case STRING: |
506 |
|
|
the_event->err_msg = |
507 |
|
|
strdup( "Global error. boxY is not a double or int.\n" ); |
508 |
|
|
return 0; |
509 |
|
|
break; |
510 |
|
|
|
511 |
|
|
case DOUBLE: |
512 |
|
|
box_y = the_event->evt.asmt.rhs.dval; |
513 |
|
|
have_box_y = 1; |
514 |
|
|
return 1; |
515 |
|
|
break; |
516 |
|
|
|
517 |
|
|
case INT: |
518 |
|
|
box_y = (double)the_event->evt.asmt.rhs.ival; |
519 |
|
|
have_box_y = 1; |
520 |
|
|
return 1; |
521 |
|
|
break; |
522 |
|
|
|
523 |
|
|
default: |
524 |
|
|
the_event->err_msg = |
525 |
|
|
strdup( "Global error. boxY unrecognized.\n" ); |
526 |
|
|
return 0; |
527 |
|
|
break; |
528 |
|
|
} |
529 |
|
|
break; |
530 |
|
|
|
531 |
|
|
case G_BOXZ: |
532 |
|
|
switch( the_type ){ |
533 |
|
|
|
534 |
|
|
case STRING: |
535 |
|
|
the_event->err_msg = |
536 |
|
|
strdup( "Global error. boxZ is not a double or int.\n" ); |
537 |
|
|
return 0; |
538 |
|
|
break; |
539 |
|
|
|
540 |
|
|
case DOUBLE: |
541 |
|
|
box_z = the_event->evt.asmt.rhs.dval; |
542 |
|
|
have_box_z = 1; |
543 |
|
|
return 1; |
544 |
|
|
break; |
545 |
|
|
|
546 |
|
|
case INT: |
547 |
|
|
box_z = (double)the_event->evt.asmt.rhs.ival; |
548 |
|
|
have_box_z = 1; |
549 |
|
|
return 1; |
550 |
|
|
break; |
551 |
|
|
|
552 |
|
|
default: |
553 |
|
|
the_event->err_msg = |
554 |
|
|
strdup( "Global error. boxZ unrecognized.\n" ); |
555 |
|
|
return 0; |
556 |
|
|
break; |
557 |
|
|
} |
558 |
|
|
break; |
559 |
|
|
|
560 |
|
|
case G_SAMPLETIME: |
561 |
|
|
switch( the_type ){ |
562 |
|
|
|
563 |
|
|
case STRING: |
564 |
|
|
the_event->err_msg = |
565 |
|
|
strdup( "Global error. sampleTime is not a double or int.\n" ); |
566 |
|
|
return 0; |
567 |
|
|
break; |
568 |
|
|
|
569 |
|
|
case DOUBLE: |
570 |
|
|
sample_time = the_event->evt.asmt.rhs.dval; |
571 |
|
|
have_sample_time = 1; |
572 |
|
|
return 1; |
573 |
|
|
break; |
574 |
|
|
|
575 |
|
|
case INT: |
576 |
|
|
sample_time = (double)the_event->evt.asmt.rhs.ival; |
577 |
|
|
have_sample_time = 1; |
578 |
|
|
return 1; |
579 |
|
|
break; |
580 |
|
|
|
581 |
|
|
default: |
582 |
|
|
the_event->err_msg = |
583 |
|
|
strdup( "Global error. sampleTime unrecognized.\n" ); |
584 |
|
|
return 0; |
585 |
|
|
break; |
586 |
|
|
} |
587 |
|
|
break; |
588 |
|
|
|
589 |
|
|
case G_STATUSTIME: |
590 |
|
|
switch( the_type ){ |
591 |
|
|
|
592 |
|
|
case STRING: |
593 |
|
|
the_event->err_msg = |
594 |
|
|
strdup( "Global error. statusTime is not a double or int.\n" ); |
595 |
|
|
return 0; |
596 |
|
|
break; |
597 |
|
|
|
598 |
|
|
case DOUBLE: |
599 |
|
|
status_time = the_event->evt.asmt.rhs.dval; |
600 |
|
|
have_status_time = 1; |
601 |
|
|
return 1; |
602 |
|
|
break; |
603 |
|
|
|
604 |
|
|
case INT: |
605 |
|
|
status_time = (double)the_event->evt.asmt.rhs.ival; |
606 |
|
|
have_status_time = 1; |
607 |
|
|
return 1; |
608 |
|
|
break; |
609 |
|
|
|
610 |
|
|
default: |
611 |
|
|
the_event->err_msg = |
612 |
|
|
strdup( "Global error. statusTime unrecognized.\n" ); |
613 |
|
|
return 0; |
614 |
|
|
break; |
615 |
|
|
} |
616 |
|
|
break; |
617 |
|
|
|
618 |
|
|
case G_THERMALTIME: |
619 |
|
|
switch( the_type ){ |
620 |
|
|
|
621 |
|
|
case STRING: |
622 |
|
|
the_event->err_msg = |
623 |
|
|
strdup( "Global error. thermalTime is not a double or int.\n" ); |
624 |
|
|
return 0; |
625 |
|
|
break; |
626 |
|
|
|
627 |
|
|
case DOUBLE: |
628 |
|
|
thermal_time = the_event->evt.asmt.rhs.dval; |
629 |
|
|
have_thermal_time = 1; |
630 |
|
|
return 1; |
631 |
|
|
break; |
632 |
|
|
|
633 |
|
|
case INT: |
634 |
|
|
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
635 |
|
|
have_thermal_time = 1; |
636 |
|
|
return 1; |
637 |
|
|
break; |
638 |
|
|
|
639 |
|
|
default: |
640 |
|
|
the_event->err_msg = |
641 |
|
|
strdup( "Global error. thermalTime unrecognized.\n" ); |
642 |
|
|
return 0; |
643 |
|
|
break; |
644 |
|
|
} |
645 |
|
|
break; |
646 |
|
|
|
647 |
gezelter |
394 |
case G_ECR: |
648 |
mmeineke |
377 |
switch( the_type ){ |
649 |
|
|
|
650 |
|
|
case STRING: |
651 |
|
|
the_event->err_msg = |
652 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
653 |
mmeineke |
377 |
return 0; |
654 |
|
|
break; |
655 |
|
|
|
656 |
|
|
case DOUBLE: |
657 |
gezelter |
394 |
ecr = the_event->evt.asmt.rhs.dval; |
658 |
|
|
have_ecr = 1; |
659 |
mmeineke |
377 |
return 1; |
660 |
|
|
break; |
661 |
|
|
|
662 |
|
|
case INT: |
663 |
gezelter |
394 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
664 |
|
|
have_ecr = 1; |
665 |
mmeineke |
377 |
return 1; |
666 |
|
|
break; |
667 |
|
|
|
668 |
|
|
default: |
669 |
|
|
the_event->err_msg = |
670 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
671 |
mmeineke |
377 |
return 0; |
672 |
|
|
break; |
673 |
|
|
} |
674 |
|
|
break; |
675 |
gezelter |
394 |
|
676 |
|
|
case G_EST: |
677 |
|
|
switch( the_type ){ |
678 |
|
|
|
679 |
|
|
case STRING: |
680 |
|
|
the_event->err_msg = |
681 |
|
|
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
682 |
|
|
return 0; |
683 |
|
|
break; |
684 |
|
|
|
685 |
|
|
case DOUBLE: |
686 |
|
|
est = the_event->evt.asmt.rhs.dval; |
687 |
|
|
have_est = 1; |
688 |
|
|
return 1; |
689 |
|
|
break; |
690 |
|
|
|
691 |
|
|
case INT: |
692 |
|
|
est = (double)the_event->evt.asmt.rhs.ival; |
693 |
|
|
have_est = 1; |
694 |
|
|
return 1; |
695 |
|
|
break; |
696 |
|
|
|
697 |
|
|
default: |
698 |
|
|
the_event->err_msg = |
699 |
|
|
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
700 |
|
|
return 0; |
701 |
|
|
break; |
702 |
|
|
} |
703 |
|
|
break; |
704 |
mmeineke |
377 |
|
705 |
|
|
case G_DIELECTRIC: |
706 |
|
|
switch( the_type ){ |
707 |
|
|
|
708 |
|
|
case STRING: |
709 |
|
|
the_event->err_msg = |
710 |
|
|
strdup( "Global error. dielectric is not a double or int.\n" ); |
711 |
|
|
return 0; |
712 |
|
|
break; |
713 |
|
|
|
714 |
|
|
case DOUBLE: |
715 |
|
|
dielectric = the_event->evt.asmt.rhs.dval; |
716 |
|
|
have_dielectric = 1; |
717 |
|
|
return 1; |
718 |
|
|
break; |
719 |
|
|
|
720 |
|
|
case INT: |
721 |
|
|
dielectric = (double)the_event->evt.asmt.rhs.ival; |
722 |
|
|
have_dielectric = 1; |
723 |
|
|
return 1; |
724 |
|
|
break; |
725 |
|
|
|
726 |
|
|
default: |
727 |
|
|
the_event->err_msg = |
728 |
|
|
strdup( "Global error. dielectric unrecognized.\n" ); |
729 |
|
|
return 0; |
730 |
|
|
break; |
731 |
|
|
} |
732 |
|
|
break; |
733 |
|
|
|
734 |
|
|
case G_TEMPSET: |
735 |
|
|
if( the_type == STRING ){ |
736 |
|
|
|
737 |
|
|
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
738 |
|
|
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
739 |
|
|
else{ |
740 |
|
|
the_event->err_msg = |
741 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
742 |
|
|
return 0; |
743 |
|
|
} |
744 |
|
|
have_tempSet = 1; |
745 |
|
|
return 1; |
746 |
|
|
} |
747 |
|
|
|
748 |
|
|
the_event->err_msg = |
749 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
750 |
|
|
return 0; |
751 |
|
|
break; |
752 |
|
|
|
753 |
|
|
case G_USEPBC: |
754 |
|
|
if( the_type == STRING ){ |
755 |
|
|
|
756 |
|
|
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
757 |
|
|
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
758 |
|
|
else{ |
759 |
|
|
the_event->err_msg = |
760 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
761 |
mmeineke |
377 |
return 0; |
762 |
|
|
} |
763 |
|
|
return 1; |
764 |
|
|
} |
765 |
|
|
|
766 |
|
|
the_event->err_msg = |
767 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
768 |
mmeineke |
377 |
return 0; |
769 |
|
|
break; |
770 |
gezelter |
394 |
|
771 |
|
|
case G_USERF: |
772 |
|
|
if( the_type == STRING ){ |
773 |
|
|
|
774 |
|
|
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
775 |
|
|
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
776 |
|
|
else{ |
777 |
|
|
the_event->err_msg = |
778 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
779 |
|
|
return 0; |
780 |
|
|
} |
781 |
|
|
return 1; |
782 |
|
|
} |
783 |
|
|
|
784 |
|
|
the_event->err_msg = |
785 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
786 |
|
|
return 0; |
787 |
|
|
break; |
788 |
|
|
|
789 |
|
|
|
790 |
mmeineke |
377 |
} |
791 |
|
|
} |
792 |
|
|
|
793 |
|
|
switch( the_type ){ |
794 |
|
|
|
795 |
|
|
case STRING: |
796 |
|
|
sprintf( err, |
797 |
|
|
"Global error. Unrecognized assignment:\n" |
798 |
|
|
"\t-> %s = %s\n", |
799 |
|
|
lhs, the_event->evt.asmt.rhs.sval ); |
800 |
|
|
break; |
801 |
|
|
|
802 |
|
|
case DOUBLE: |
803 |
|
|
sprintf( err, |
804 |
|
|
"Global error. Unrecognized assignment:\n" |
805 |
|
|
"\t-> %s = %lf\n", |
806 |
|
|
lhs, the_event->evt.asmt.rhs.dval ); |
807 |
|
|
break; |
808 |
|
|
|
809 |
|
|
case INT: |
810 |
|
|
sprintf( err, |
811 |
|
|
"Global error. Unrecognized assignment:\n" |
812 |
|
|
"\t-> %s = %d\n", |
813 |
|
|
lhs, the_event->evt.asmt.rhs.ival ); |
814 |
|
|
break; |
815 |
|
|
|
816 |
|
|
default: |
817 |
|
|
sprintf( err, |
818 |
|
|
"Global error. Unrecognized assignment:\n" |
819 |
|
|
"\t-> %s = ?\n", |
820 |
|
|
lhs ); |
821 |
|
|
break; |
822 |
|
|
} |
823 |
|
|
|
824 |
|
|
the_event->err_msg = strdup( err ); |
825 |
|
|
return 0; |
826 |
|
|
} |
827 |
|
|
|
828 |
|
|
char* Globals::checkMe( void ){ |
829 |
|
|
|
830 |
|
|
char err[300]; |
831 |
|
|
short int have_err = 0; |
832 |
|
|
|
833 |
|
|
strcpy( err, "Global error. The following are required:\n" ); |
834 |
|
|
|
835 |
|
|
if( !have_force_field ){ |
836 |
|
|
strcat( err, "\t->forceField\n" ); |
837 |
|
|
have_err= 1; |
838 |
|
|
} |
839 |
|
|
|
840 |
|
|
if( !have_n_components ){ |
841 |
|
|
strcat( err, "\t->nComponents\n" ); |
842 |
|
|
have_err= 1; |
843 |
|
|
} |
844 |
|
|
|
845 |
|
|
if( !have_target_temp ){ |
846 |
|
|
strcat( err, "\t->targetTemp\n" ); |
847 |
|
|
have_err= 1; |
848 |
|
|
} |
849 |
|
|
|
850 |
|
|
if( !have_ensemble ){ |
851 |
|
|
strcat( err, "\t->ensemble\n" ); |
852 |
|
|
have_err= 1; |
853 |
|
|
} |
854 |
|
|
|
855 |
|
|
if( !have_dt ){ |
856 |
|
|
strcat( err, "\t->dt\n" ); |
857 |
|
|
have_err= 1; |
858 |
|
|
} |
859 |
|
|
|
860 |
|
|
if( !have_run_time ){ |
861 |
|
|
strcat( err, "\t->runTime\n" ); |
862 |
|
|
have_err= 1; |
863 |
|
|
} |
864 |
|
|
|
865 |
|
|
if( have_err ) return strdup( err ); |
866 |
|
|
|
867 |
|
|
return NULL; |
868 |
|
|
} |
869 |
|
|
|
870 |
|
|
int Globals::globalEnd( event* the_event ){ |
871 |
|
|
|
872 |
|
|
the_event->err_msg = checkMe(); |
873 |
|
|
if( the_event->err_msg != NULL ) return 0; |
874 |
|
|
|
875 |
|
|
return 1; |
876 |
|
|
} |
877 |
|
|
|
878 |
|
|
int Globals::hash( char* text ){ |
879 |
|
|
|
880 |
|
|
register unsigned short int i = 0; // loop counter |
881 |
|
|
int key = 0; // the hash key |
882 |
|
|
|
883 |
|
|
while( text[i] != '\0' ){ |
884 |
|
|
|
885 |
|
|
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
886 |
|
|
|
887 |
|
|
i++; |
888 |
|
|
} |
889 |
|
|
|
890 |
|
|
if( key < 0 ){ |
891 |
|
|
|
892 |
|
|
// if the key is less than zero, we've had an overflow error |
893 |
|
|
|
894 |
|
|
sprintf( painCave.errMsg, |
895 |
|
|
"There has been an overflow error in the Globals' hash key."); |
896 |
|
|
painCave.isFatal = 1; |
897 |
|
|
simError(); |
898 |
|
|
#ifdef IS_MPI |
899 |
|
|
if( painCave.isEventLoop ){ |
900 |
|
|
if( worldRank == 0 ) mpiInterfaceExit(); |
901 |
|
|
} |
902 |
|
|
#endif //is_mpi |
903 |
|
|
} |
904 |
|
|
|
905 |
|
|
return key; |
906 |
|
|
} |
907 |
|
|
|
908 |
|
|
void Globals::addHash( char* text, int token ){ |
909 |
|
|
|
910 |
|
|
int key; |
911 |
|
|
LinkedCommand* the_element; |
912 |
|
|
|
913 |
|
|
the_element = new LinkedCommand; |
914 |
|
|
the_element->setValues( text, token ); |
915 |
|
|
|
916 |
|
|
key = hash( text ); |
917 |
|
|
the_element->setNext( command_table[key] ); |
918 |
|
|
command_table[key] = the_element; |
919 |
|
|
} |