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root/group/trunk/OOPSE-2.0/src/io/Globals.cpp

Comparing trunk/OOPSE-2.0/src/io/Globals.cpp (file contents):
Revision 2308 by chuckv, Fri Sep 16 23:04:47 2005 UTC vs.
Revision 2447 by chuckv, Wed Nov 16 21:37:45 2005 UTC

#	Line 42 | Line 42
42		#include <stdlib.h>
43		#include <stdio.h>
44		#include <string.h>
45	<
46	<	#include "io/Globals.hpp"
47	<	#include "utils/simError.h"
48	<	#ifdef IS_MPI
49	<	#include "io/mpiBASS.h"
50	<	#endif // is_mpi
51	<
52	<	/*
53	<	* The following section lists all of the defined tokens for the
54	<	* global assignment statements. All are prefixed with a G_ to avoid
55	<	* stepping on any previously defined enumerations.
56	<	*
57	<	* NOTE: tokens start at 1, 0 is a resrved token number
58	<	*/
59	<
60	<	//required parameters
61	<	#define G_FORCEFIELD         1
62	<	#define G_NCOMPONENTS        2
63	<	#define G_TARGETTEMP         3
64	<	#define G_ENSEMBLE           4
65	<	#define G_DT                 5
66	<	#define G_RUNTIME            6
67	<
68	<	//optional parameters
69	<	#define G_INITIALCONFIG      7
70	<	#define G_FINALCONFIG        8
71	<	#define G_NMOL               9
72	<	#define G_DENSITY           10
73	<	#define G_BOX               11
74	<	#define G_BOXX              12
75	<	#define G_BOXY              13
76	<	#define G_BOXZ              14
77	<	#define G_SAMPLETIME        15
78	<	#define G_STATUSTIME        16
79	<	#define G_RCUT              17
80	<	#define G_RSW               18
81	<	#define G_DIELECTRIC        19
82	<	#define G_TEMPSET           20
83	<	#define G_THERMALTIME       21
84	<	#define G_USEPBC            22
85	<	#define G_MIXINGRULE        23
86	<	#define G_TARGETPRESSURE    24
87	<	#define G_TAUTHERMOSTAT     25
88	<	#define G_TAUBAROSTAT       26
89	<	#define G_ZCONSTIME         27
90	<	#define G_NZCONSTRAINTS     28
91	<	#define G_ZCONSTOL          29
92	<	#define G_ZCONSFORCEPOLICY  30
93	<	#define G_SEED              31
94	<	#define G_RESETTIME         32
95	<	#define G_USEINITTIME       33
96	<	#define G_USEINIT_XS_STATE  34
97	<	#define G_ORTHOBOXTOLERANCE 35
98	<	#define G_MINIMIZER         36
99	<	#define G_MIN_MAXITER       37
100	<	#define G_MIN_WRITEFRQ      38
101	<	#define G_MIN_STEPSIZE      39
102	<	#define G_MIN_FTOL          40
103	<	#define G_MIN_GTOL          41
104	<	#define G_MIN_LSTOL         42
105	<	#define G_MIN_LSMAXITER     43
106	<	#define G_ZCONSGAP          44
107	<	#define G_ZCONSFIXTIME      45
108	<	#define G_ZCONSUSINGSMD     46
109	<	#define G_USE_SOLID_THERM_INT    47
110	<	#define G_USE_LIQUID_THERM_INT   48
111	<	#define G_THERM_INT_LAMBDA  49
112	<	#define G_THERM_INT_K       50
113	<	#define G_FORCEFIELD_VARIANT     51
114	<	#define G_FORCEFIELD_FILENAME    52
115	<	#define G_THERM_INT_DIST_SPRING  53
116	<	#define G_THERM_INT_THETA_SPRING 54
117	<	#define G_THERM_INT_OMEGA_SPRING 55
118	<	#define G_SURFACETENSION    56
119	<	#define G_PRINTPRESSURETENSOR    57
120	<	#define G_ELECTRO_SUM_METHOD     58
121	<	#define G_DAMPING_ALPHA     59
122	<	#define G_CUTOFFPOLICY      60
123	<	#define G_COMPRESSDUMPFILE  61
124	<
125	<	Globals::Globals(){
126	<	initalize();
127	<	}
128	<
129	<	Globals::~Globals(){
130	<	int i;
131	<	if( components != NULL ){
132	<	for( i=0; i<n_components; i++ ) delete components[i];
133	<	delete[] components;
134	<	}
135	<	}
136	<
137	<	void Globals::initalize(){
138	<	int i;
139	<
140	<	components = NULL;
141	<
142	<	command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
143	<	command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
144	<	command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
145	<	command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
146	<	command_table.insert(CommandMapType::value_type("dt", G_DT));
147	<	command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
148	<	command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
149	<	command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
150	<	command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
151	<	command_table.insert(CommandMapType::value_type("density", G_DENSITY));
152	<	command_table.insert(CommandMapType::value_type("box", G_BOX));
153	<	command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
154	<	command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
155	<	command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
156	<	command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
157	<	command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
158	<	command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
159	<	command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
160	<	command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
161	<	command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
162	<	command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
163	<	command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
164	<	command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
165	<	command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
166	<	command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
167	<	command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
168	<	command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
169	<	command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
170	<	command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
171	<	command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
172	<	command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
173	<	command_table.insert(CommandMapType::value_type("seed", G_SEED));
174	<	command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
175	<	command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
176	<	command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
177	<	command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
178	<	command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
179	<	command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
180	<	command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
181	<	command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
182	<	command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
183	<	command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
184	<	command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
185	<	command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
186	<	command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
187	<	command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
188	<	command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
189	<	command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
190	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
191	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
192	<	command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
193	<	command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
194	<	command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
195	<	command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
196	<	command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
197	<	command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
198	<	command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR));
199	<	command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD));
200	<	command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
201	<	command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
202	<	command_table.insert(CommandMapType::value_type("compressDumpFile", G_COMPRESSDUMPFILE));
203	<
204	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
205	<	usePBC = 1; //default  periodic boundry conditions to on
206	<	useInitTime = 0; // default to pull init time from the init file
207	<	useInitXSstate = 0; // default to pull the extended state from the init file
208	<	orthoBoxTolerance = 1E-6;
209	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
210	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
211	<	dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
212	<	compressDumpFile = 0; // default compressDumpFile set to off
213	<
214	<	have_force_field =  0;
215	<	have_n_components = 0;
216	<	have_target_temp =  0;
217	<	have_ensemble =     0;
218	<	have_dt =           0;
219	<	have_run_time =     0;
220	<
221	<	have_initial_config = 0;
222	<	have_final_config =   0;
223	<	have_n_mol =          0;
224	<	have_density =        0;
225	<	have_box =            0;
226	<	have_box_x =          0;
227	<	have_box_y =          0;
228	<	have_box_y =          0;
229	<	have_box_z =          0;
230	<	have_sample_time =    0;
231	<	have_status_time =    0;
232	<	have_reset_time =     0;
233	<	have_thermal_time =   0;
234	<	have_rcut =           0;
235	<	have_rsw =            0;
236	<	have_dielectric =     0;
237	<	have_tempSet =        0;
238	<	have_target_pressure =0;
239	<	have_q_mass =         0;
240	<	have_tau_thermostat = 0;
241	<	have_tau_barostat   = 0;
242	<	have_zcons_time     = 0;
243	<	have_n_zConstraints = 0;
244	<	have_zConstraints   = 0;
245	<	have_zcons_tol = 0;
246	<	have_zcons_gap = 0;
247	<	have_zcons_fixtime = 0;
248	<	have_zcons_using_smd = 0;
249	<	have_seed = 0;
250	<	have_minimizer = 0;
251	<	have_minimizer_maxiteration = 0;
252	<	have_minimizer_writefrq = 0;
253	<	have_minimizer_stepsize = 0;
254	<	have_minimizer_ftol = 0;
255	<	have_minimizer_gtol = 0;
256	<	have_minimizer_ls_tol = 0;
257	<	have_minimizer_ls_maxiteration = 0;
258	<	have_thermodynamic_integration_lambda = 0;
259	<	have_thermodynamic_integration_k = 0;
260	<	have_forcefield_variant = 0;
261	<	have_forcefield_filename = 0;
262	<	have_dist_spring_constant =  0;
263	<	have_theta_spring_constant = 0;
264	<	have_omega_spring_constant = 0;
265	<	have_surface_tension = 0;
266	<	have_print_pressure_tensor = 0;
267	<	have_electro_sum_method = 0;
268	<	have_damping_alpha = 0;
269	<	have_cutoff_policy = 0;
270	<	have_compress_dumpfile = 0;
271	<	}
272	<
273	<	int Globals::newComponent( event* the_event ){
274	<
275	<	current_component = new Component;
276	<	int index = the_event->evt.blk_index;
277	<	char err[200];
278	<
279	<	if( have_n_components && index < n_components )
280	<	components[index] = current_component;
281	<	else{
282	<	if( have_n_components ){
283	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
284	<	index );
285	<	the_event->err_msg = strdup( err );
286	<	return 0;
287	<	}
288	<	else{
289	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
290	<	" first component declaration." );
291	<	return 0;
292	<	}
293	<	}
294	<
295	<	return 1;
296	<	}
297	<
298	<
299	<
300	<	int Globals::componentAssign( event* the_event ){
301	<
302	<	switch( the_event->evt.asmt.asmt_type ){
303	<
304	<	case STRING:
305	<	return current_component->assignString( the_event->evt.asmt.lhs,
306	<	the_event->evt.asmt.rhs.sval,
307	<	&(the_event->err_msg));
308	<	break;
309	<
310	<	case DOUBLE:
311	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
312	<	the_event->evt.asmt.rhs.dval,
313	<	&(the_event->err_msg));
314	<	break;
315	<
316	<	case INT:
317	<	return current_component->assignInt( the_event->evt.asmt.lhs,
318	<	the_event->evt.asmt.rhs.ival,
319	<	&(the_event->err_msg));
320	<	break;
321	<
322	<	default:
323	<	the_event->err_msg = strdup( "Globals error. Invalid component"
324	<	" assignment type" );
325	<	return 0;
326	<	break;
327	<	}
328	<	return 0;
329	<	}
330	<
331	<	int Globals::componentEnd( event* the_event ){
332	<
333	<	the_event->err_msg = current_component->checkMe();
334	<	if( the_event->err_msg != NULL ) return 0;
335	<
336	<	return 1;
337	<	}
338	<
339	<	int Globals::newZconstraint( event* the_event ){
340	<
341	<
342	<	int index = the_event->evt.blk_index;
343	<	char err[200];
344	<	current_zConstraint = new ZconStamp( index );
345	<
346	<	have_zConstraints = 1;
347	<
348	<	if( have_n_zConstraints && index < n_zConstraints )
349	<	zConstraints[index] = current_zConstraint;
350	<	else{
351	<	if( have_n_zConstraints ){
352	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
353	<	index );
354	<	the_event->err_msg = strdup( err );
355	<	return 0;
356	<	}
357	<	else{
358	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
359	<	" not given before"
360	<	" first zConstraint declaration." );
361	<	return 0;
362	<	}
363	<	}
364	<
365	<	return 1;
366	<	}
367	<
368	<
369	<
370	<	int Globals::zConstraintAssign( event* the_event ){
371	<
372	<	switch( the_event->evt.asmt.asmt_type ){
373	<
374	<	case STRING:
375	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
376	<	the_event->evt.asmt.rhs.sval,
377	<	&(the_event->err_msg));
378	<	break;
379	<
380	<	case DOUBLE:
381	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
382	<	the_event->evt.asmt.rhs.dval,
383	<	&(the_event->err_msg));
384	<	break;
385	<
386	<	case INT:
387	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
388	<	the_event->evt.asmt.rhs.ival,
389	<	&(the_event->err_msg));
390	<	break;
391	<
392	<	default:
393	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
394	<	" assignment type" );
395	<	return 0;
396	<	break;
397	<	}
398	<	return 0;
399	<	}
400	<
401	<	int Globals::zConstraintEnd( event* the_event ){
402	<
403	<	the_event->err_msg = current_zConstraint->checkMe();
404	<	if( the_event->err_msg != NULL ) return 0;
405	<
406	<	return 1;
407	<	}
408	<
409	<	int Globals::globalAssign( event* the_event ){
410	<
411	<	int key;
412	<	int token;
413	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
414	<	char* lhs = the_event->evt.asmt.lhs;
415	<	char err[300];
416	<
417	<	token = 0;
418	<
419	<	CommandMapType::iterator iter;
420	<	std::string keyword(lhs);
421	<	iter = command_table.find(keyword);
422	<	if (iter != command_table.end()) {
423	<	token = iter->second;
424	<	}
425	<
426	<	if( token ){
427	<
428	<	switch( token ){
429	<
430	<	case G_FORCEFIELD:
431	<	if( the_type == STRING ){
432	<	strcpy( force_field, the_event->evt.asmt.rhs.sval );
433	<	have_force_field = 1;
434	<	return 1;
435	<	}
436	<
437	<	the_event->err_msg =
438	<	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
439	<	return 0;
440	<	break;
441	<
442	<	case G_NCOMPONENTS:
443	<	if( the_type == STRING ){
444	<	the_event->err_msg =
445	<	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
446	<	return 0;
447	<	}
448	<
449	<	else if( the_type == DOUBLE ){
450	<	n_components = (int)the_event->evt.asmt.rhs.dval;
451	<	components = new Component*[n_components];
452	<	have_n_components = 1;
453	<	return 1;
454	<	}
455	<
456	<	else{
457	<	n_components = the_event->evt.asmt.rhs.ival;
458	<	components = new Component*[n_components];
459	<	have_n_components = 1;
460	<	return 1;
461	<	}
462	<	break;
463	<
464	<	case G_NZCONSTRAINTS:
465	<	if( the_type == STRING ){
466	<	the_event->err_msg =
467	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
468	<	return 0;
469	<	}
470	<
471	<	else if( the_type == DOUBLE ){
472	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
473	<	zConstraints = new ZconStamp*[n_zConstraints];
474	<	have_n_zConstraints = 1;
475	<	return 1;
476	<	}
477	<
478	<	else{
479	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
480	<	zConstraints = new ZconStamp*[n_zConstraints];
481	<	have_n_zConstraints = 1;
482	<	return 1;
483	<	}
484	<	break;
485	<
486	<	case G_TARGETTEMP:
487	<	switch( the_type ){
488	<
489	<	case STRING:
490	<	the_event->err_msg =
491	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
492	<	return 0;
493	<	break;
494	<
495	<	case DOUBLE:
496	<	target_temp = the_event->evt.asmt.rhs.dval;
497	<	have_target_temp = 1;
498	<	return 1;
499	<	break;
500	<
501	<	case INT:
502	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
503	<	have_target_temp = 1;
504	<	return 1;
505	<	break;
506	<
507	<	default:
508	<	the_event->err_msg =
509	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
510	<	return 0;
511	<	break;
512	<	}
513	<	break;
514	<
515	<	case G_ORTHOBOXTOLERANCE:
516	<	switch( the_type ){
517	<
518	<	case STRING:
519	<	the_event->err_msg =
520	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
521	<	return 0;
522	<	break;
523	<
524	<	case DOUBLE:
525	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
526	<	have_target_temp = 1;
527	<	return 1;
528	<	break;
529	<
530	<	case INT:
531	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
532	<	have_target_temp = 1;
533	<	return 1;
534	<	break;
535	<
536	<	default:
537	<	the_event->err_msg =
538	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
539	<	return 0;
540	<	break;
541	<	}
542	<	break;
543	<
544	<	case G_ENSEMBLE:
545	<	if( the_type == STRING ){
546	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
547	<	have_ensemble = 1;
548	<	return 1;
549	<	}
550	<
551	<	the_event->err_msg =
552	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
553	<	return 0;
554	<	break;
555	<
556	<	case G_MIXINGRULE:
557	<	if( the_type == STRING ){
558	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
559	<	return 1;
560	<	}
561	<
562	<	the_event->err_msg =
563	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
564	<	return 0;
565	<	break;
566	<
567	<	case G_DT:
568	<	switch( the_type ){
569	<
570	<	case STRING:
571	<	the_event->err_msg =
572	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
573	<	return 0;
574	<	break;
575	<
576	<	case DOUBLE:
577	<	dt = the_event->evt.asmt.rhs.dval;
578	<	have_dt = 1;
579	<	return 1;
580	<	break;
581	<
582	<	case INT:
583	<	dt = (double)the_event->evt.asmt.rhs.ival;
584	<	have_dt = 1;
585	<	return 1;
586	<	break;
587	<
588	<	default:
589	<	the_event->err_msg =
590	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
591	<	return 0;
592	<	break;
593	<	}
594	<	break;
595	<
596	<	case G_RUNTIME:
597	<	switch( the_type ){
598	<
599	<	case STRING:
600	<	the_event->err_msg =
601	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
602	<	return 0;
603	<	break;
604	<
605	<	case DOUBLE:
606	<	run_time = the_event->evt.asmt.rhs.dval;
607	<	have_run_time = 1;
608	<	return 1;
609	<	break;
610	<
611	<	case INT:
612	<	run_time = (double)the_event->evt.asmt.rhs.ival;
613	<	have_run_time = 1;
614	<	return 1;
615	<	break;
616	<
617	<	default:
618	<	the_event->err_msg =
619	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
620	<	return 0;
621	<	break;
622	<	}
623	<	break;
624	<
625	<	case G_INITIALCONFIG:
626	<	if( the_type == STRING ){
627	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
628	<	have_initial_config = 1;
629	<	return 1;
630	<	}
631	<
632	<	the_event->err_msg =
633	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
634	<	return 0;
635	<	break;
636	<
637	<	case G_FINALCONFIG:
638	<	if( the_type == STRING ){
639	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
640	<	have_final_config = 1;
641	<	return 1;
642	<	}
643	<
644	<	the_event->err_msg =
645	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
646	<	return 0;
647	<	break;
648	<
649	<	case G_NMOL:
650	<	switch( the_type ){
651	<
652	<	case STRING:
653	<	the_event->err_msg =
654	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
655	<	return 0;
656	<	break;
657	<
658	<	case DOUBLE:
659	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
660	<	have_n_mol = 1;
661	<	return 1;
662	<	break;
663	<
664	<	case INT:
665	<	n_mol = the_event->evt.asmt.rhs.ival;
666	<	have_n_mol = 1;
667	<	return 1;
668	<	break;
669	<
670	<	default:
671	<	the_event->err_msg =
672	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
673	<	return 0;
674	<	break;
675	<	}
676	<	break;
677	<
678	<	case G_DENSITY:
679	<	switch( the_type ){
680	<
681	<	case STRING:
682	<	the_event->err_msg =
683	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
684	<	return 0;
685	<	break;
686	<
687	<	case DOUBLE:
688	<	density = the_event->evt.asmt.rhs.dval;
689	<	have_density = 1;
690	<	return 1;
691	<	break;
692	<
693	<	case INT:
694	<	density = (double)the_event->evt.asmt.rhs.ival;
695	<	have_density = 1;
696	<	return 1;
697	<	break;
698	<
699	<	default:
700	<	the_event->err_msg =
701	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
702	<	return 0;
703	<	break;
704	<	}
705	<	break;
706	<
707	<	case G_BOX:
708	<	switch( the_type ){
709	<
710	<	case STRING:
711	<	the_event->err_msg =
712	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
713	<	return 0;
714	<	break;
715	<
716	<	case DOUBLE:
717	<	box = the_event->evt.asmt.rhs.dval;
718	<	have_box = 1;
719	<	return 1;
720	<	break;
721	<
722	<	case INT:
723	<	box = (double)the_event->evt.asmt.rhs.ival;
724	<	have_box = 1;
725	<	return 1;
726	<	break;
727	<
728	<	default:
729	<	the_event->err_msg =
730	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
731	<	return 0;
732	<	break;
733	<	}
734	<	break;
735	<
736	<	case G_BOXX:
737	<	switch( the_type ){
738	<
739	<	case STRING:
740	<	the_event->err_msg =
741	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
742	<	return 0;
743	<	break;
744	<
745	<	case DOUBLE:
746	<	box_x = the_event->evt.asmt.rhs.dval;
747	<	have_box_x = 1;
748	<	return 1;
749	<	break;
750	<
751	<	case INT:
752	<	box_x = (double)the_event->evt.asmt.rhs.ival;
753	<	have_box_x = 1;
754	<	return 1;
755	<	break;
756	<
757	<	default:
758	<	the_event->err_msg =
759	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
760	<	return 0;
761	<	break;
762	<	}
763	<	break;
764	<
765	<	case G_BOXY:
766	<	switch( the_type ){
767	<
768	<	case STRING:
769	<	the_event->err_msg =
770	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
771	<	return 0;
772	<	break;
773	<
774	<	case DOUBLE:
775	<	box_y = the_event->evt.asmt.rhs.dval;
776	<	have_box_y = 1;
777	<	return 1;
778	<	break;
779	<
780	<	case INT:
781	<	box_y = (double)the_event->evt.asmt.rhs.ival;
782	<	have_box_y = 1;
783	<	return 1;
784	<	break;
785	<
786	<	default:
787	<	the_event->err_msg =
788	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
789	<	return 0;
790	<	break;
791	<	}
792	<	break;
793	<
794	<	case G_BOXZ:
795	<	switch( the_type ){
796	<
797	<	case STRING:
798	<	the_event->err_msg =
799	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
800	<	return 0;
801	<	break;
802	<
803	<	case DOUBLE:
804	<	box_z = the_event->evt.asmt.rhs.dval;
805	<	have_box_z = 1;
806	<	return 1;
807	<	break;
808	<
809	<	case INT:
810	<	box_z = (double)the_event->evt.asmt.rhs.ival;
811	<	have_box_z = 1;
812	<	return 1;
813	<	break;
814	<
815	<	default:
816	<	the_event->err_msg =
817	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
818	<	return 0;
819	<	break;
820	<	}
821	<	break;
822	<
823	<	case G_SAMPLETIME:
824	<	switch( the_type ){
825	<
826	<	case STRING:
827	<	the_event->err_msg =
828	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
829	<	return 0;
830	<	break;
831	<
832	<	case DOUBLE:
833	<	sample_time = the_event->evt.asmt.rhs.dval;
834	<	have_sample_time = 1;
835	<	return 1;
836	<	break;
837	<
838	<	case INT:
839	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
840	<	have_sample_time = 1;
841	<	return 1;
842	<	break;
843	<
844	<	default:
845	<	the_event->err_msg =
846	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
847	<	return 0;
848	<	break;
849	<	}
850	<	break;
851	<
852	<	case G_STATUSTIME:
853	<	switch( the_type ){
854	<
855	<	case STRING:
856	<	the_event->err_msg =
857	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
858	<	return 0;
859	<	break;
860	<
861	<	case DOUBLE:
862	<	status_time = the_event->evt.asmt.rhs.dval;
863	<	have_status_time = 1;
864	<	return 1;
865	<	break;
866	<
867	<	case INT:
868	<	status_time = (double)the_event->evt.asmt.rhs.ival;
869	<	have_status_time = 1;
870	<	return 1;
871	<	break;
872	<
873	<	default:
874	<	the_event->err_msg =
875	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
876	<	return 0;
877	<	break;
878	<	}
879	<	break;
880	<
881	<	case G_RESETTIME:
882	<	switch( the_type ){
883	<
884	<	case STRING:
885	<	the_event->err_msg =
886	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
887	<	return 0;
888	<	break;
889	<
890	<	case DOUBLE:
891	<	resetTime = the_event->evt.asmt.rhs.dval;
892	<	have_reset_time = 1;
893	<	return 1;
894	<	break;
895	<
896	<	case INT:
897	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
898	<	have_reset_time = 1;
899	<	return 1;
900	<	break;
901	<
902	<	default:
903	<	the_event->err_msg =
904	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
905	<	return 0;
906	<	break;
907	<	}
908	<	break;
909	<
910	<	case G_THERMALTIME:
911	<	switch( the_type ){
912	<
913	<	case STRING:
914	<	the_event->err_msg =
915	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
916	<	return 0;
917	<	break;
918	<
919	<	case DOUBLE:
920	<	thermal_time = the_event->evt.asmt.rhs.dval;
921	<	have_thermal_time = 1;
922	<	return 1;
923	<	break;
924	<
925	<	case INT:
926	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
927	<	have_thermal_time = 1;
928	<	return 1;
929	<	break;
930	<
931	<	default:
932	<	the_event->err_msg =
933	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
934	<	return 0;
935	<	break;
936	<	}
937	<	break;
938	<
939	<	case G_RCUT:
940	<	switch( the_type ){
941	<
942	<	case STRING:
943	<	the_event->err_msg =
944	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
945	<	return 0;
946	<	break;
947	<
948	<	case DOUBLE:
949	<	rcut = the_event->evt.asmt.rhs.dval;
950	<	have_rcut = 1;
951	<	return 1;
952	<	break;
953	<
954	<	case INT:
955	<	rcut = (double)the_event->evt.asmt.rhs.ival;
956	<	have_rcut = 1;
957	<	return 1;
958	<	break;
959	<
960	<	default:
961	<	the_event->err_msg =
962	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
963	<	return 0;
964	<	break;
965	<	}
966	<	break;
967	<
968	<	case G_RSW:
969	<	switch( the_type ){
970	<
971	<	case STRING:
972	<	the_event->err_msg =
973	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
974	<	return 0;
975	<	break;
976	<
977	<	case DOUBLE:
978	<	rsw = the_event->evt.asmt.rhs.dval;
979	<	have_rsw = 1;
980	<	return 1;
981	<	break;
982	<
983	<	case INT:
984	<	rsw = (double)the_event->evt.asmt.rhs.ival;
985	<	have_rsw = 1;
986	<	return 1;
987	<	break;
988	<
989	<	default:
990	<	the_event->err_msg =
991	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
992	<	return 0;
993	<	break;
994	<	}
995	<	break;
996	<
997	<	case G_DIELECTRIC:
998	<	switch( the_type ){
999	<
1000	<	case STRING:
1001	<	the_event->err_msg =
1002	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
1003	<	return 0;
1004	<	break;
1005	<
1006	<	case DOUBLE:
1007	<	dielectric = the_event->evt.asmt.rhs.dval;
1008	<	have_dielectric = 1;
1009	<	return 1;
1010	<	break;
1011	<
1012	<	case INT:
1013	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1014	<	have_dielectric = 1;
1015	<	return 1;
1016	<	break;
1017	<
1018	<	default:
1019	<	the_event->err_msg =
1020	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1021	<	return 0;
1022	<	break;
1023	<	}
1024	<	break;
1025	<
1026	<	case G_TEMPSET:
1027	<	if( the_type == STRING ){
1028	<
1029	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1030	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1031	<	else{
1032	<	the_event->err_msg =
1033	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1034	<	return 0;
1035	<	}
1036	<	have_tempSet = 1;
1037	<	return 1;
1038	<	}
1039	<
1040	<	the_event->err_msg =
1041	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1042	<	return 0;
1043	<	break;
1044	<
1045	<	case G_USEINITTIME:
1046	<	if( the_type == STRING ){
1047	<
1048	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1049	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1050	<	else{
1051	<	the_event->err_msg =
1052	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1053	<	return 0;
1054	<	}
1055	<	return 1;
1056	<	}
1057	<
1058	<	the_event->err_msg =
1059	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1060	<	return 0;
1061	<	break;
1062	<
1063	<	case G_USEINIT_XS_STATE:
1064	<	if( the_type == STRING ){
1065	<
1066	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1067	<	useInitXSstate = 1;
1068	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1069	<	useInitXSstate = 0;
1070	<	else{
1071	<	the_event->err_msg =
1072	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1073	<	return 0;
1074	<	}
1075	<	return 1;
1076	<	}
1077	<
1078	<	the_event->err_msg =
1079	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1080	<	return 0;
1081	<	break;
1082	<
1083	<	case G_USEPBC:
1084	<	if( the_type == STRING ){
1085	<
1086	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1087	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1088	<	else{
1089	<	the_event->err_msg =
1090	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1091	<	return 0;
1092	<	}
1093	<	return 1;
1094	<	}
1095	<
1096	<	the_event->err_msg =
1097	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1098	<	return 0;
1099	<	break;
1100	<
1101	<	case G_TARGETPRESSURE:
1102	<	switch( the_type ){
1103	<
1104	<	case STRING:
1105	<	the_event->err_msg =
1106	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1107	<	return 0;
1108	<	break;
1109	<
1110	<	case DOUBLE:
1111	<	target_pressure = the_event->evt.asmt.rhs.dval;
1112	<	have_target_pressure = 1;
1113	<	return 1;
1114	<	break;
1115	<
1116	<	case INT:
1117	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1118	<	have_target_pressure = 1;
1119	<	return 1;
1120	<	break;
1121	<
1122	<	default:
1123	<	the_event->err_msg =
1124	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1125	<	return 0;
1126	<	break;
1127	<	}
1128	<	break;
1129	<
1130	<	case G_TAUTHERMOSTAT:
1131	<	switch( the_type ){
1132	<
1133	<	case STRING:
1134	<	the_event->err_msg =
1135	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1136	<	return 0;
1137	<	break;
1138	<
1139	<	case DOUBLE:
1140	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1141	<	have_tau_thermostat = 1;
1142	<	return 1;
1143	<	break;
1144	<
1145	<	case INT:
1146	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1147	<	have_tau_thermostat = 1;
1148	<	return 1;
1149	<	break;
1150	<
1151	<	default:
1152	<	the_event->err_msg =
1153	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1154	<	return 0;
1155	<	break;
1156	<	}
1157	<	break;
1158	<
1159	<	case G_TAUBAROSTAT:
1160	<	switch( the_type ){
1161	<
1162	<	case STRING:
1163	<	the_event->err_msg =
1164	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1165	<	return 0;
1166	<	break;
1167	<
1168	<	case DOUBLE:
1169	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1170	<	have_tau_barostat = 1;
1171	<	return 1;
1172	<	break;
1173	<
1174	<	case INT:
1175	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1176	<	have_tau_barostat = 1;
1177	<	return 1;
1178	<	break;
1179	<
1180	<	default:
1181	<	the_event->err_msg =
1182	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1183	<	return 0;
1184	<	break;
1185	<	}
1186	<	break;
1187	<
1188	<	case G_ZCONSTIME:
1189	<	switch( the_type ){
1190	<
1191	<	case STRING:
1192	<	the_event->err_msg =
1193	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1194	<	return 0;
1195	<	break;
1196	<
1197	<	case DOUBLE:
1198	<	zcons_time = the_event->evt.asmt.rhs.dval;
1199	<	have_zcons_time = 1;
1200	<	return 1;
1201	<	break;
1202	<
1203	<	case INT:
1204	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1205	<	have_zcons_time = 1;
1206	<	return 1;
1207	<	break;
1208	<
1209	<	default:
1210	<	the_event->err_msg =
1211	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1212	<	return 0;
1213	<	break;
1214	<	}
1215	<	break;
1216	<
1217	<	case G_ZCONSTOL:
1218	<	switch( the_type ){
1219	<
1220	<	case STRING:
1221	<	the_event->err_msg =
1222	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1223	<	return 0;
1224	<	break;
1225	<
1226	<	case DOUBLE:
1227	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1228	<	have_zcons_tol = 1;
1229	<	return 1;
1230	<	break;
1231	<
1232	<	case INT:
1233	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1234	<	have_zcons_tol = 1;
1235	<	return 1;
1236	<	break;
1237	<
1238	<	default:
1239	<	the_event->err_msg =
1240	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1241	<	return 0;
1242	<	break;
1243	<	}
1244	<	break;
1245	<
1246	<	case G_ZCONSFORCEPOLICY:
1247	<	switch( the_type ){
1248	<
1249	<	case STRING:
1250	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1251	<
1252	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1253	<	{
1254	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1255	<	}
1256	<	have_zcons_force_policy = 1;
1257	<	return 1;
1258	<	break;
1259	<
1260	<	case DOUBLE:
1261	<	the_event->err_msg =
1262	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1263	<	return 0;
1264	<	break;
1265	<
1266	<	case INT:
1267	<	the_event->err_msg =
1268	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1269	<	return 0;
1270	<	break;
1271	<
1272	<	default:
1273	<	the_event->err_msg =
1274	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1275	<	return 0;
1276	<	break;
1277	<	}
1278	<	break;
1279	<
1280	<	case G_ZCONSGAP:
1281	<	switch( the_type ){
1282	<
1283	<	case STRING:
1284	<	the_event->err_msg =
1285	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1286	<	return 0;
1287	<	break;
1288	<
1289	<	case DOUBLE:
1290	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1291	<	have_zcons_gap= 1;
1292	<	return 1;
1293	<	break;
1294	<
1295	<	case INT:
1296	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1297	<	have_zcons_gap= 1;
1298	<	return 1;
1299	<	break;
1300	<
1301	<	default:
1302	<	the_event->err_msg =
1303	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1304	<	return 0;
1305	<	break;
1306	<	}
1307	<	break;
1308	<
1309	<	case G_ZCONSFIXTIME:
1310	<	switch( the_type ){
1311	<
1312	<	case STRING:
1313	<	the_event->err_msg =
1314	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1315	<	return 0;
1316	<	break;
1317	<
1318	<	case DOUBLE:
1319	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1320	<	have_zcons_fixtime= 1;
1321	<	return 1;
1322	<	break;
1323	<
1324	<	case INT:
1325	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1326	<	have_zcons_fixtime= 1;
1327	<	return 1;
1328	<	break;
1329	<
1330	<	default:
1331	<	the_event->err_msg =
1332	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1333	<	return 0;
1334	<	break;
1335	<	}
1336	<	break;
1337	<
1338	<	case G_ZCONSUSINGSMD:
1339	<	switch( the_type ){
1340	<
1341	<	case STRING:
1342	<	the_event->err_msg =
1343	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1344	<	return 0;
1345	<	break;
1346	<
1347	<	case DOUBLE:
1348	<	the_event->err_msg =
1349	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1350	<	return 0;
1351	<	break;
1352	<
1353	<	case INT:
1354	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1355	<	have_zcons_using_smd= 1;
1356	<	return 1;
1357	<	break;
1358	<
1359	<	default:
1360	<	the_event->err_msg =
1361	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1362	<	return 0;
1363	<	break;
1364	<	}
1365	<	break;
1366	<
1367	<	case G_MINIMIZER:
1368	<	switch( the_type ){
1369	<
1370	<	case STRING:
1371	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1372	<
1373	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1374	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1375	<	}
1376	<	have_minimizer= 1;
1377	<	return 1;
1378	<	break;
1379	<
1380	<	case DOUBLE:
1381	<	the_event->err_msg =
1382	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1383	<	return 0;
1384	<	break;
1385	<
1386	<	case INT:
1387	<	the_event->err_msg =
1388	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1389	<	return 0;
1390	<	break;
1391	<
1392	<	default:
1393	<	the_event->err_msg =
1394	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1395	<	return 0;
1396	<	break;
1397	<	}
1398	<	break;
1399	<
1400	<	case G_MIN_MAXITER:
1401	<	switch( the_type ){
1402	<
1403	<	case STRING:
1404	<	the_event->err_msg =
1405	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1406	<	return 1;
1407	<	break;
1408	<
1409	<	case DOUBLE:
1410	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1411	<	have_minimizer_maxiteration = 1;
1412	<	return 1;
1413	<	break;
1414	<
1415	<	case INT:
1416	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1417	<	have_minimizer_maxiteration = 1;
1418	<	return 1;
1419	<	break;
1420	<
1421	<	default:
1422	<	the_event->err_msg =
1423	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1424	<	return 0;
1425	<	break;
1426	<	}
1427	<	break;
1428	<
1429	<	case G_MIN_WRITEFRQ:
1430	<	switch( the_type ){
1431	<
1432	<	case STRING:
1433	<	the_event->err_msg =
1434	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1435	<	return 1;
1436	<	break;
1437	<
1438	<	case DOUBLE:
1439	<	the_event->err_msg =
1440	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1441	<	return 1;
1442	<	break;
1443	<
1444	<	case INT:
1445	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1446	<	have_minimizer_writefrq = 1;
1447	<	return 1;
1448	<	break;
1449	<
1450	<	default:
1451	<	the_event->err_msg =
1452	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1453	<	return 0;
1454	<	break;
1455	<	}
1456	<	break;
1457	<
1458	<	case G_MIN_STEPSIZE:
1459	<	switch( the_type ){
1460	<
1461	<	case STRING:
1462	<	the_event->err_msg =
1463	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1464	<	return 1;
1465	<	break;
1466	<
1467	<	case DOUBLE:
1468	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1469	<	have_minimizer_stepsize = 1;
1470	<	return 1;
1471	<	break;
1472	<
1473	<	case INT:
1474	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1475	<	have_minimizer_stepsize = 1;
1476	<	return 1;
1477	<	break;
1478	<
1479	<	default:
1480	<	the_event->err_msg =
1481	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1482	<	return 0;
1483	<	break;
1484	<	}
1485	<	break;
1486	<
1487	<	case G_MIN_FTOL:
1488	<	switch( the_type ){
1489	<
1490	<	case STRING:
1491	<	the_event->err_msg =
1492	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1493	<	return 1;
1494	<	break;
1495	<
1496	<	case DOUBLE:
1497	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1498	<	have_minimizer_ftol = 1;
1499	<	return 1;
1500	<	break;
1501	<
1502	<	case INT:
1503	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1504	<	have_minimizer_ftol = 1;
1505	<	return 1;
1506	<	break;
1507	<
1508	<	default:
1509	<	the_event->err_msg =
1510	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1511	<	return 0;
1512	<	break;
1513	<	}
1514	<	break;
1515	<
1516	<	case G_MIN_GTOL:
1517	<	switch( the_type ){
1518	<
1519	<	case STRING:
1520	<	the_event->err_msg =
1521	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1522	<	return 1;
1523	<	break;
1524	<
1525	<	case DOUBLE:
1526	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1527	<	have_minimizer_gtol = 1;
1528	<	return 1;
1529	<	break;
1530	<
1531	<	case INT:
1532	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1533	<	have_minimizer_gtol = 1;
1534	<	return 1;
1535	<	break;
1536	<
1537	<	default:
1538	<	the_event->err_msg =
1539	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1540	<	return 0;
1541	<	break;
1542	<	}
1543	<	break;
1544	<
1545	<	case G_MIN_LSMAXITER:
1546	<	switch( the_type ){
1547	<
1548	<	case STRING:
1549	<	the_event->err_msg =
1550	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1551	<	return 1;
1552	<	break;
1553	<
1554	<	case DOUBLE:
1555	<	the_event->err_msg =
1556	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1557	<	return 1;
1558	<	break;
1559	<
1560	<	case INT:
1561	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1562	<	have_minimizer_ls_maxiteration = 1;
1563	<	return 1;
1564	<	break;
1565	<
1566	<	default:
1567	<	the_event->err_msg =
1568	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1569	<	return 0;
1570	<	break;
1571	<	}
1572	<	break;
1573	<
1574	<	case G_MIN_LSTOL:
1575	<	switch( the_type ){
1576	<
1577	<	case STRING:
1578	<	the_event->err_msg =
1579	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1580	<	return 1;
1581	<	break;
1582	<
1583	<	case DOUBLE:
1584	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1585	<	have_minimizer_ls_tol = 1;
1586	<	return 1;
1587	<	break;
1588	<
1589	<	case INT:
1590	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1591	<	have_minimizer_ls_tol = 1;
1592	<	return 1;
1593	<	break;
1594	<
1595	<	default:
1596	<	the_event->err_msg =
1597	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1598	<	return 0;
1599	<	break;
1600	<	}
1601	<	break;
1602	<
1603	<	// add more token cases here.
1604	<	case G_SEED:
1605	<	switch( the_type ){
1606	<
1607	<	case STRING:
1608	<	the_event->err_msg =
1609	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1610	<	return 0;
1611	<	return 0;
1612	<	break;
1613	<
1614	<	case DOUBLE:
1615	<	have_seed = 1;
1616	<	seed = (int)the_event->evt.asmt.rhs.dval;
1617	<	return 1;
1618	<	break;
1619	<
1620	<	case INT:
1621	<	have_seed = 1;
1622	<	seed =  the_event->evt.asmt.rhs.ival ;
1623	<	return 1;
1624	<	break;
1625	<
1626	<	default:
1627	<	the_event->err_msg =
1628	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1629	<	return 0;
1630	<	break;
1631	<	}
1632	<	break;
1633	<
1634	<	case G_USE_SOLID_THERM_INT:
1635	<	if( the_type == STRING ){
1636	<
1637	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1638	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1639	<	else{
1640	<	the_event->err_msg =
1641	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1642	<	return 0;
1643	<	}
1644	<	return 1;
1645	<	}
1646	<
1647	<	the_event->err_msg =
1648	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1649	<	return 0;
1650	<	break;
1651	<
1652	<	case G_USE_LIQUID_THERM_INT:
1653	<	if( the_type == STRING ){
1654	<
1655	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1656	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1657	<	else{
1658	<	the_event->err_msg =
1659	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1660	<	return 0;
1661	<	}
1662	<	return 1;
1663	<	}
1664	<
1665	<	the_event->err_msg =
1666	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1667	<	return 0;
1668	<	break;
1669	<
1670	<	case G_THERM_INT_LAMBDA:
1671	<	switch( the_type ){
1672	<
1673	<	case STRING:
1674	<	the_event->err_msg =
1675	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1676	<	return 1;
1677	<	break;
1678	<
1679	<	case DOUBLE:
1680	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1681	<	have_thermodynamic_integration_lambda = 1;
1682	<	return 1;
1683	<	break;
1684	<
1685	<	case INT:
1686	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1687	<	have_thermodynamic_integration_lambda = 1;
1688	<	return 1;
1689	<	break;
1690	<
1691	<	default:
1692	<	the_event->err_msg =
1693	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1694	<	return 0;
1695	<	break;
1696	<	}
1697	<	break;
1698	<
1699	<	case G_THERM_INT_K:
1700	<	switch( the_type ){
1701	<
1702	<	case STRING:
1703	<	the_event->err_msg =
1704	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1705	<	return 1;
1706	<	break;
1707	<
1708	<	case DOUBLE:
1709	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1710	<	have_thermodynamic_integration_k = 1;
1711	<	return 1;
1712	<	break;
1713	<
1714	<	case INT:
1715	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1716	<	have_thermodynamic_integration_k = 1;
1717	<	return 1;
1718	<	break;
1719	<
1720	<	default:
1721	<	the_event->err_msg =
1722	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1723	<	return 0;
1724	<	break;
1725	<	}
1726	<	break;
1727	<
1728	<	case G_FORCEFIELD_VARIANT:
1729	<	if( the_type == STRING ){
1730	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1731	<	have_forcefield_variant = 1;
1732	<	return 1;
1733	<	}
1734	<
1735	<	the_event->err_msg =
1736	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1737	<	return 0;
1738	<	break;
1739	<	// add more token cases here.
1740	<
1741	<	case G_FORCEFIELD_FILENAME:
1742	<	if( the_type == STRING ){
1743	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1744	<	have_forcefield_filename = 1;
1745	<	return 1;
1746	<	}
1747	<
1748	<	the_event->err_msg =
1749	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1750	<	return 0;
1751	<	break;
1752	<
1753	<	case G_THERM_INT_DIST_SPRING:
1754	<	switch( the_type ){
1755	<
1756	<	case STRING:
1757	<	the_event->err_msg =
1758	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1759	<	return 1;
1760	<	break;
1761	<
1762	<	case DOUBLE:
1763	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1764	<	have_dist_spring_constant = 1;
1765	<	return 1;
1766	<	break;
1767	<
1768	<	case INT:
1769	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1770	<	have_dist_spring_constant = 1;
1771	<	return 1;
1772	<	break;
1773	<
1774	<	default:
1775	<	the_event->err_msg =
1776	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1777	<	return 0;
1778	<	break;
1779	<	}
1780	<	break;
1781	<
1782	<	case G_THERM_INT_THETA_SPRING:
1783	<	switch( the_type ){
1784	<
1785	<	case STRING:
1786	<	the_event->err_msg =
1787	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1788	<	return 1;
1789	<	break;
1790	<
1791	<	case DOUBLE:
1792	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1793	<	have_theta_spring_constant = 1;
1794	<	return 1;
1795	<	break;
1796	<
1797	<	case INT:
1798	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1799	<	have_theta_spring_constant = 1;
1800	<	return 1;
1801	<	break;
1802	<
1803	<	default:
1804	<	the_event->err_msg =
1805	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1806	<	return 0;
1807	<	break;
1808	<	}
1809	<	break;
1810	<
1811	<	case G_THERM_INT_OMEGA_SPRING:
1812	<	switch( the_type ){
1813	<
1814	<	case STRING:
1815	<	the_event->err_msg =
1816	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1817	<	return 1;
1818	<	break;
1819	<
1820	<	case DOUBLE:
1821	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1822	<	have_omega_spring_constant = 1;
1823	<	return 1;
1824	<	break;
1825	<
1826	<	case INT:
1827	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1828	<	have_omega_spring_constant = 1;
1829	<	return 1;
1830	<	break;
1831	<
1832	<	default:
1833	<	the_event->err_msg =
1834	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1835	<	return 0;
1836	<	break;
1837	<	}
1838	<	break;
1839	<
1840	<	case G_SURFACETENSION:
1841	<	switch( the_type ){
1842	<
1843	<	case STRING:
1844	<	the_event->err_msg =
1845	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1846	<	return 1;
1847	<	break;
1848	<
1849	<	case DOUBLE:
1850	<	surface_tension= the_event->evt.asmt.rhs.dval;
1851	<	have_surface_tension = 1;
1852	<	return 1;
1853	<	break;
1854	<
1855	<	case INT:
1856	<	surface_tension = (double)the_event->evt.asmt.rhs.dval;
1857	<	have_surface_tension = 1;
1858	<	return 1;
1859	<	break;
1860	<
1861	<	default:
1862	<	the_event->err_msg =
1863	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1864	<	return 0;
1865	<	break;
1866	<	}
1867	<	break;
1868	<
1869	<	case G_PRINTPRESSURETENSOR:
1870	<	if( the_type == STRING ){
1871	<
1872	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1873	<	have_print_pressure_tensor= 1;
1874	<	print_pressure_tensor = 1;
1875	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1876	<	have_print_pressure_tensor= 1;
1877	<	print_pressure_tensor = 0;
1878	<	} else{
1879	<	the_event->err_msg =
1880	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1881	<	return 0;
1882	<	}
1883	<	return 1;
1884	<	}
1885	<
1886	<	the_event->err_msg =
1887	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1888	<	return 0;
1889	<	break;
1890	<
1891	<	case G_COMPRESSDUMPFILE:
1892	<	if( the_type == STRING ){
1893	<
1894	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1895	<	have_compress_dumpfile = 1;
1896	<	compressDumpFile = 1;
1897	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1898	<	have_compress_dumpfile= 1;
1899	<	compressDumpFile = 0;
1900	<	} else{
1901	<	the_event->err_msg =
1902	<	strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" );
1903	<	return 0;
1904	<	}
1905	<	return 1;
1906	<	}
1907	<
1908	<	the_event->err_msg =
1909	<	strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" );
1910	<	return 0;
1911	<	break;
1912	<
1913	<
1914	<	case G_ELECTRO_SUM_METHOD:
1915	<	switch( the_type ){
1916	<
1917	<	case STRING:
1918	<	strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval);
1919	<
1920	<	for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++)
1921	<	{
1922	<	electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]);
1923	<	}
1924	<	have_electro_sum_method = 1;
1925	<	return 1;
1926	<	break;
1927	<
1928	<	case DOUBLE:
1929	<	the_event->err_msg =
1930	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1931	<	return 0;
1932	<	break;
1933	<
1934	<	case INT:
1935	<	the_event->err_msg =
1936	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1937	<	return 0;
1938	<	break;
1939	<
1940	<	default:
1941	<	the_event->err_msg =
1942	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" );
1943	<	return 0;
1944	<	break;
1945	<	}
1946	<	break;
1947	<
1948	<	case G_DAMPING_ALPHA:
1949	<	switch( the_type ){
1950	<
1951	<	case STRING:
1952	<	the_event->err_msg =
1953	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1954	<	return 1;
1955	<	break;
1956	<
1957	<	case DOUBLE:
1958	<	dampingAlpha = the_event->evt.asmt.rhs.dval;
1959	<	have_damping_alpha = 1;
1960	<	return 1;
1961	<	break;
1962	<
1963	<	case INT:
1964	<	dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
1965	<	have_damping_alpha = 1;
1966	<	return 1;
1967	<	break;
1968	<
1969	<	default:
1970	<	the_event->err_msg =
1971	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
1972	<	return 0;
1973	<	break;
1974	<	}
1975	<	break;
1976	<
1977	<	case G_CUTOFFPOLICY:
1978	<	switch( the_type ){
1979	<
1980	<	case STRING:
1981	<	strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval);
1982	<
1983	<	for(int i = 0; cutoffPolicy[i] != '\0'; i++)
1984	<	{
1985	<	cutoffPolicy[i] = toupper(cutoffPolicy[i]);
1986	<	}
1987	<	have_cutoff_policy = 1;
1988	<	return 1;
1989	<	break;
1990	<
1991	<	case DOUBLE:
1992	<	the_event->err_msg =
1993	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
1994	<	return 0;
1995	<	break;
1996	<
1997	<	case INT:
1998	<	the_event->err_msg =
1999	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
2000	<	return 0;
2001	<	break;
2002	<
2003	<	default:
2004	<	the_event->err_msg =
2005	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" );
2006	<	return 0;
2007	<	break;
2008	<	}
2009	<	break;
2010	<
2011	<
2012	<	// add more token cases here.
2013	<	}
2014	<	}
2015	<
2016	<	switch( the_type ){
2017	<
2018	<	case STRING:
2019	<	sprintf( err,
2020	<	"\tUnrecognized assignment:\n"
2021	<	"\t\t-> %s = %s\n",
2022	<	lhs, the_event->evt.asmt.rhs.sval );
2023	<	break;
2024	<
2025	<	case DOUBLE:
2026	<	sprintf( err,
2027	<	"\tUnrecognized assignment:\n"
2028	<	"\t\t-> %s = %lf\n",
2029	<	lhs, the_event->evt.asmt.rhs.dval );
2030	<	break;
2031	<
2032	<	case INT:
2033	<	sprintf( err,
2034	<	"\tUnrecognized assignment:\n"
2035	<	"\t\t-> %s = %d\n",
2036	<	lhs, the_event->evt.asmt.rhs.ival );
2037	<	break;
2038	<
2039	<	default:
2040	<	sprintf( err,
2041	<	"\tUnrecognized assignment:\n"
2042	<	"\t\t-> %s = ?\n",
2043	<	lhs );
2044	<	break;
2045	<	}
2046	<
2047	<	the_event->err_msg = strdup( err );
2048	<	return 0;
2049	<	}
2050	<
2051	<	char* Globals::checkMe( void ){
2052	<
2053	<	char err[300];
2054	<	short int have_err = 0;
2055	<
2056	<	strcpy( err, "The following required keywords are missing:\n" );
2057	<
2058	<	if( !have_force_field ){
2059	<	strcat( err, "\t\t->forceField\n" );
2060	<	have_err= 1;
2061	<	}
2062	<
2063	<	if( !have_n_components ){
2064	<	strcat( err, "\t\t->nComponents\n" );
2065	<	have_err= 1;
2066	<	}
2067	<
2068	<
2069	<	if ( !have_ensemble ) {
2070	<	// I'm not doing MD:
2071	<	if ( !have_minimizer ) {
2072	<	// I'm not doing MD or minimization:
2073	<	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
2074	<	have_err = 1;
2075	<	} else {
2076	<	// I'm a minimizer:
2077	<	}
2078	<	} else {
2079	<	// I *am* doing MD:
2080	<	if( !have_dt ){
2081	<	strcat( err, "\t\t->dt (timestep in fs)\n" );
2082	<	have_err= 1;
2083	<	}
2084	<	if( !have_run_time ){
2085	<	strcat( err, "\t\t->runTime (total run time in fs)\n" );
2086	<	have_err= 1;
2087	<	}
2088	<	}
2089	<
2090	<	if( have_err ) return strdup( err );
2091	<
2092	<	return NULL;
2093	<	}
2094	<
2095	<	int Globals::globalEnd( event* the_event ){
2096	<
2097	<	the_event->err_msg = checkMe();
2098	<	if( the_event->err_msg != NULL ) return 0;
2099	<
2100	<	return 1;
2101	<	}
2102	<
45	>	#include <string>
46	>
47	>	#include "io/Globals.hpp"
48	>	#include "utils/simError.h"
49	>	#ifdef IS_MPI
50	>	#include "io/mpiBASS.h"
51	>	#endif // is_mpi
52	>
53	>	#include "io/ParamConstraint.hpp"
54	>
55	>
56	>	Globals::Globals(){
57	>
58	>	DefineParameter(ForceField, "forceField")
59	>	DefineParameter(NComponents, "nComponents")
60	>
61	>	DefineOptionalParameter(TargetTemp, "targetTemp");
62	>	DefineOptionalParameter(Ensemble, "ensemble");
63	>	DefineOptionalParameter(Dt, "dt");
64	>	DefineOptionalParameter(RunTime, "runTime");
65	>	DefineOptionalParameter(InitialConfig, "initialConfig");
66	>	DefineOptionalParameter(FinalConfig, "finalConfig");
67	>	DefineOptionalParameter(NMol, "nMol");
68	>	DefineOptionalParameter(Density, "density");
69	>	DefineOptionalParameter(Box, "box");
70	>	DefineOptionalParameter(BoxX, "boxX");
71	>	DefineOptionalParameter(BoxY, "boxY");
72	>	DefineOptionalParameter(BoxZ, "boxZ");
73	>	DefineOptionalParameter(SampleTime, "sampleTime");
74	>	DefineOptionalParameter(ResetTime, "resetTime");
75	>	DefineOptionalParameter(StatusTime, "statusTime");
76	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
77	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
78	>	DefineOptionalParameter(Dielectric, "dielectric");
79	>	DefineOptionalParameter(TempSet, "tempSet");
80	>	DefineOptionalParameter(ThermalTime, "thermalTime");
81	>	DefineOptionalParameter(TargetPressure, "targetPressure");
82	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
83	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
84	>	DefineOptionalParameter(ZconsTime, "zconsTime");
85	>	DefineOptionalParameter(NZconstraints, "nZconstraints");
86	>	DefineOptionalParameter(ZconsTol, "zconsTol");
87	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
88	>	DefineOptionalParameter(Seed, "seed");
89	>	DefineOptionalParameter(Minimizer, "minimizer");
90	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
91	>	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
92	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
93	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
94	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
95	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
96	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
97	>	DefineOptionalParameter(ZconsGap, "zconsGap");
98	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
99	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
100	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
101	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
102	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
103	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
104	>	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
105	>	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
106	>	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
107	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
108	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
109	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
110	>	DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
111	>	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
112	>	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
113	>	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
114	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
115	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
116	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
117	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
118	>	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
119	>	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
120	>	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
121	>	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
122	>	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
123	>	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
124	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
125	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
126	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
127	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
128	>
129	>
130	>	}
131	>
132	>	int Globals::globalAssign( event* the_event ){
133	>	char errorMessage[65535];
134	>	int key;
135	>	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
136	>	char* lhs = the_event->evt.asmt.lhs;
137	>	std::string keyword(lhs);
138	>
139	>	bool result = false;
140	>
141	>	/**@todo fix memory leak */
142	>	ParamMap::iterator i =parameters_.find(keyword);
143	>	if (i != parameters_.end()) {
144	>	if( the_type == STRING ){
145	>	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
146	>	if (!result ) {
147	>	sprintf(errorMessage, "Error in parsing %s: expect %s, but get a string \"%s\".\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.sval);
148	>	the_event->err_msg = strdup(errorMessage);
149	>	}
150	>	} else if( the_type == DOUBLE ){
151	>	result = i->second->setData(the_event->evt.asmt.rhs.dval);
152	>	if (!result )
153	>	sprintf(errorMessage, "Error in parsing %s: expect %s, but get a double %f.\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.dval );
154	>	the_event->err_msg = strdup(errorMessage);
155	>	}
156	>	else if (the_type == INT ){
157	>	result = i->second->setData(the_event->evt.asmt.rhs.ival);
158	>	if (!result )
159	>	sprintf(errorMessage,  "Error in parsing %s: expect %s, but get an int %d.\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.ival );
160	>	the_event->err_msg = strdup(errorMessage);
161	>
162	>	} else {
163	>	sprintf(errorMessage,  "Internal error of parser\n");
164	>	the_event->err_msg = strdup(errorMessage);
165	>	}
166	>	} else {
167	>	sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
168	>	the_event->err_msg = strdup(errorMessage);
169	>	}
170	>
171	>	if (keyword == "nComponents" && getNComponents() > 0) {
172	>	components = new Component*[getNComponents()];
173	>	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
174	>	zConstraints = new ZconStamp*[getNZconstraints()];
175	>	}
176	>
177	>	return result;
178	>	}
179	>
180	>	int Globals::newComponent( event* the_event ){
181	>
182	>	current_component = new Component;
183	>	int index = the_event->evt.blk_index;
184	>	char err[200];
185	>
186	>	if( haveNComponents() && index < getNComponents() )
187	>	components[index] = current_component;
188	>	else{
189	>	if( haveNComponents()  ){
190	>	sprintf( err, "meta-data parsing error: %d out of nComponents range",
191	>	index );
192	>	the_event->err_msg = strdup( err );
193	>	return 0;
194	>	}
195	>	else{
196	>	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
197	>	" first component declaration." );
198	>	return 0;
199	>	}
200	>	}
201	>
202	>	return 1;
203	>	}
204	>
205	>
206	>
207	>	int Globals::componentAssign( event* the_event ){
208	>
209	>	switch( the_event->evt.asmt.asmt_type ){
210	>
211	>	case STRING:
212	>	return current_component->assignString( the_event->evt.asmt.lhs,
213	>	the_event->evt.asmt.rhs.sval,
214	>	&(the_event->err_msg));
215	>	break;
216	>
217	>	case DOUBLE:
218	>	return current_component->assignDouble( the_event->evt.asmt.lhs,
219	>	the_event->evt.asmt.rhs.dval,
220	>	&(the_event->err_msg));
221	>	break;
222	>
223	>	case INT:
224	>	return current_component->assignInt( the_event->evt.asmt.lhs,
225	>	the_event->evt.asmt.rhs.ival,
226	>	&(the_event->err_msg));
227	>	break;
228	>
229	>	default:
230	>	the_event->err_msg = strdup( "Globals error. Invalid component"
231	>	" assignment type" );
232	>	return 0;
233	>	break;
234	>	}
235	>	return 0;
236	>	}
237	>
238	>	int Globals::componentEnd( event* the_event ){
239	>
240	>	the_event->err_msg = current_component->checkMe();
241	>	if( the_event->err_msg != NULL ) return 0;
242	>
243	>	return 1;
244	>	}
245	>
246	>	int Globals::newZconstraint( event* the_event ){
247	>
248	>
249	>	int index = the_event->evt.blk_index;
250	>	char err[200];
251	>	current_zConstraint = new ZconStamp( index );
252	>
253	>	if( haveNZconstraints() && index < getNZconstraints() )
254	>	zConstraints[index] = current_zConstraint;
255	>	else{
256	>	if( haveNZconstraints() ){
257	>	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
258	>	index );
259	>	the_event->err_msg = strdup( err );
260	>	return 0;
261	>	}
262	>	else{
263	>	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
264	>	" not given before"
265	>	" first zConstraint declaration." );
266	>	return 0;
267	>	}
268	>	}
269	>
270	>	return 1;
271	>	}
272	>
273	>
274	>
275	>	int Globals::zConstraintAssign( event* the_event ){
276	>
277	>	switch( the_event->evt.asmt.asmt_type ){
278	>
279	>	case STRING:
280	>	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
281	>	the_event->evt.asmt.rhs.sval,
282	>	&(the_event->err_msg));
283	>	break;
284	>
285	>	case DOUBLE:
286	>	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
287	>	the_event->evt.asmt.rhs.dval,
288	>	&(the_event->err_msg));
289	>	break;
290	>
291	>	case INT:
292	>	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
293	>	the_event->evt.asmt.rhs.ival,
294	>	&(the_event->err_msg));
295	>	break;
296	>
297	>	default:
298	>	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
299	>	" assignment type" );
300	>	return 0;
301	>	break;
302	>	}
303	>	return 0;
304	>	}
305	>
306	>	int Globals::zConstraintEnd( event* the_event ){
307	>
308	>	the_event->err_msg = current_zConstraint->checkMe();
309	>	if( the_event->err_msg != NULL ) return 0;
310	>
311	>	return 1;
312	>	}
313	>
314	>	char* Globals::checkMe( void ){
315	>
316	>
317	>	std::string err("The following required keywords are missing:\n");
318	>	short int have_err = 0;
319	>
320	>	ParamMap::iterator i;
321	>	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
322	>	if (!i->second->isOptional() && i->second->empty()) {
323	>	err +=  i->second->getKeyword() + "\n";
324	>	}
325	>	}
326	>
327	>	CheckParameter(ForceField, isNotEmpty());
328	>	CheckParameter(NComponents,isPositive());
329	>	CheckParameter(TargetTemp, isPositive());
330	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
331	>	isEqualIgnoreCase(std::string("NVT")) ||
332	>	isEqualIgnoreCase(std::string("NPTi")) ||
333	>	isEqualIgnoreCase(std::string("NPTf")) ||
334	>	isEqualIgnoreCase(std::string("NPTxyz")) );
335	>	CheckParameter(Dt, isPositive());
336	>	CheckParameter(RunTime, isPositive());
337	>	CheckParameter(InitialConfig, isNotEmpty());
338	>	CheckParameter(FinalConfig, isNotEmpty());
339	>	CheckParameter(NMol, isPositive());
340	>	CheckParameter(Density, isPositive());
341	>	CheckParameter(Box, isPositive());
342	>	CheckParameter(BoxX, isPositive());
343	>	CheckParameter(BoxY, isPositive());
344	>	CheckParameter(BoxZ, isPositive());
345	>	CheckParameter(SampleTime, isNonNegative());
346	>	CheckParameter(ResetTime, isNonNegative());
347	>	CheckParameter(StatusTime, isNonNegative());
348	>	CheckParameter(CutoffRadius, isPositive());
349	>	CheckParameter(SwitchingRadius, isNonNegative());
350	>	CheckParameter(Dielectric, isPositive());
351	>	CheckParameter(ThermalTime,  isNonNegative());
352	>	CheckParameter(TargetPressure,  isPositive());
353	>	CheckParameter(TauThermostat, isPositive());
354	>	CheckParameter(TauBarostat, isPositive());
355	>	CheckParameter(ZconsTime, isPositive());
356	>	CheckParameter(NZconstraints, isPositive());
357	>	CheckParameter(ZconsTol, isPositive());
358	>	//CheckParameter(ZconsForcePolicy,);
359	>	CheckParameter(Seed, isPositive());
360	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
361	>	isEqualIgnoreCase(std::string("CG")));
362	>	CheckParameter(MinimizerMaxIter, isPositive());
363	>	CheckParameter(MinimizerWriteFrq, isPositive());
364	>	CheckParameter(MinimizerStepSize, isPositive());
365	>	CheckParameter(MinimizerFTol, isPositive());
366	>	CheckParameter(MinimizerGTol, isPositive());
367	>	CheckParameter(MinimizerLSTol, isPositive());
368	>	CheckParameter(MinimizerLSMaxIter, isPositive());
369	>	CheckParameter(ZconsGap, isPositive());
370	>	CheckParameter(ZconsFixtime, isPositive());
371	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
372	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
373	>	CheckParameter(ForceFieldVariant, isNotEmpty());
374	>	CheckParameter(ForceFieldFileName, isNotEmpty());
375	>	CheckParameter(ThermIntDistSpringConst, isPositive());
376	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
377	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
378	>	CheckParameter(SurfaceTension, isPositive());
379	>	CheckParameter(ElectrostaticSummationMethod,
380	>	isEqualIgnoreCase(std::string("NONE")) ||
381	>	isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
382	>	isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
383	>	isEqualIgnoreCase(std::string("REACTION_FIELD")));
384	>	CheckParameter(ElectrostaticScreeningMethod,
385	>	isEqualIgnoreCase(std::string("UNDAMPED")) ||
386	>	isEqualIgnoreCase(std::string("DAMPED")));
387	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
388	>	isEqualIgnoreCase(std::string("MAX")) ||
389	>	isEqualIgnoreCase(std::string("TRADITIONAL")));
390	>	CheckParameter(SwitchingFunctionType,
391	>	isEqualIgnoreCase(std::string("CUBIC")) ||
392	>	isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
393	>	//CheckParameter(StatFileFormat,);
394	>	//CheckParameter(MixingRule,);
395	>	CheckParameter(OrthoBoxTolerance, isPositive());
396	>	CheckParameter(ThermIntDistSpringConst, isPositive());
397	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
398	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
399	>	CheckParameter(DampingAlpha,isNonNegative());
400	>	CheckParameter(SkinThickness, isPositive());
401	>
402	>	//@todo memory leak
403	>	if( have_err )
404	>	return strdup( err.c_str() );
405	>
406	>	return NULL;
407	>
408	>
409	>	}
410	>
411	>	int Globals::globalEnd( event* the_event ){
412	>
413	>	the_event->err_msg = checkMe();
414	>	if( the_event->err_msg != NULL ) return 0;
415	>
416	>	return 1;
417	>	}

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