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root/group/trunk/OOPSE-3.0/src/io/Globals.cpp

Comparing trunk/OOPSE-3.0/src/io/Globals.cpp (file contents):
Revision 2328 by chuckv, Mon Sep 26 15:58:17 2005 UTC vs.
Revision 2464 by gezelter, Mon Nov 21 22:59:36 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	<	#define G_SKINTHICKNESS     62
125	<
126	<	Globals::Globals(){
127	<	initalize();
128	<	}
129	<
130	<	Globals::~Globals(){
131	<	int i;
132	<	if( components != NULL ){
133	<	for( i=0; i<n_components; i++ ) delete components[i];
134	<	delete[] components;
135	<	}
136	<	}
137	<
138	<	void Globals::initalize(){
139	<	int i;
140	<
141	<	components = NULL;
142	<
143	<	command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
144	<	command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
145	<	command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
146	<	command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
147	<	command_table.insert(CommandMapType::value_type("dt", G_DT));
148	<	command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
149	<	command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
150	<	command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
151	<	command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
152	<	command_table.insert(CommandMapType::value_type("density", G_DENSITY));
153	<	command_table.insert(CommandMapType::value_type("box", G_BOX));
154	<	command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
155	<	command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
156	<	command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
157	<	command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
158	<	command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
159	<	command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
160	<	command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
161	<	command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
162	<	command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
163	<	command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
164	<	command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
165	<	command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
166	<	command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
167	<	command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
168	<	command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
169	<	command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
170	<	command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
171	<	command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
172	<	command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
173	<	command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
174	<	command_table.insert(CommandMapType::value_type("seed", G_SEED));
175	<	command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
176	<	command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
177	<	command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
178	<	command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
179	<	command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
180	<	command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
181	<	command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
182	<	command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
183	<	command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
184	<	command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
185	<	command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
186	<	command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
187	<	command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
188	<	command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
189	<	command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
190	<	command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
191	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
192	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
193	<	command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
194	<	command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
195	<	command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
196	<	command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
197	<	command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
198	<	command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
199	<	command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR));
200	<	command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD));
201	<	command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
202	<	command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
203	<	command_table.insert(CommandMapType::value_type("compressDumpFile", G_COMPRESSDUMPFILE));
204	<	command_table.insert(CommandMapType::value_type("skinThickness", G_SKINTHICKNESS));
205	<
206	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
207	<	usePBC = 1; //default  periodic boundry conditions to on
208	<	useInitTime = 0; // default to pull init time from the init file
209	<	useInitXSstate = 0; // default to pull the extended state from the init file
210	<	orthoBoxTolerance = 1E-6;
211	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
212	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
213	<	dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
214	<	compressDumpFile = 0; // default compressDumpFile set to off
215	<	skinThickness = 1.0; // default neighborlist skin thickness is one angstrom
216	<
217	<	have_force_field =  0;
218	<	have_n_components = 0;
219	<	have_target_temp =  0;
220	<	have_ensemble =     0;
221	<	have_dt =           0;
222	<	have_run_time =     0;
223	<
224	<	have_skin_thickness = 0;
225	<	have_initial_config = 0;
226	<	have_final_config =   0;
227	<	have_n_mol =          0;
228	<	have_density =        0;
229	<	have_box =            0;
230	<	have_box_x =          0;
231	<	have_box_y =          0;
232	<	have_box_y =          0;
233	<	have_box_z =          0;
234	<	have_sample_time =    0;
235	<	have_status_time =    0;
236	<	have_reset_time =     0;
237	<	have_thermal_time =   0;
238	<	have_rcut =           0;
239	<	have_rsw =            0;
240	<	have_dielectric =     0;
241	<	have_tempSet =        0;
242	<	have_target_pressure =0;
243	<	have_q_mass =         0;
244	<	have_tau_thermostat = 0;
245	<	have_tau_barostat   = 0;
246	<	have_zcons_time     = 0;
247	<	have_n_zConstraints = 0;
248	<	have_zConstraints   = 0;
249	<	have_zcons_tol = 0;
250	<	have_zcons_gap = 0;
251	<	have_zcons_fixtime = 0;
252	<	have_zcons_using_smd = 0;
253	<	have_seed = 0;
254	<	have_minimizer = 0;
255	<	have_minimizer_maxiteration = 0;
256	<	have_minimizer_writefrq = 0;
257	<	have_minimizer_stepsize = 0;
258	<	have_minimizer_ftol = 0;
259	<	have_minimizer_gtol = 0;
260	<	have_minimizer_ls_tol = 0;
261	<	have_minimizer_ls_maxiteration = 0;
262	<	have_thermodynamic_integration_lambda = 0;
263	<	have_thermodynamic_integration_k = 0;
264	<	have_forcefield_variant = 0;
265	<	have_forcefield_filename = 0;
266	<	have_dist_spring_constant =  0;
267	<	have_theta_spring_constant = 0;
268	<	have_omega_spring_constant = 0;
269	<	have_surface_tension = 0;
270	<	have_print_pressure_tensor = 0;
271	<	have_electro_sum_method = 0;
272	<	have_damping_alpha = 0;
273	<	have_cutoff_policy = 0;
274	<	have_compress_dumpfile = 0;
275	<	}
276	<
277	<	int Globals::newComponent( event* the_event ){
278	<
279	<	current_component = new Component;
280	<	int index = the_event->evt.blk_index;
281	<	char err[200];
282	<
283	<	if( have_n_components && index < n_components )
284	<	components[index] = current_component;
285	<	else{
286	<	if( have_n_components ){
287	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
288	<	index );
289	<	the_event->err_msg = strdup( err );
290	<	return 0;
291	<	}
292	<	else{
293	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
294	<	" first component declaration." );
295	<	return 0;
296	<	}
297	<	}
298	<
299	<	return 1;
300	<	}
301	<
302	<
303	<
304	<	int Globals::componentAssign( event* the_event ){
305	<
306	<	switch( the_event->evt.asmt.asmt_type ){
307	<
308	<	case STRING:
309	<	return current_component->assignString( the_event->evt.asmt.lhs,
310	<	the_event->evt.asmt.rhs.sval,
311	<	&(the_event->err_msg));
312	<	break;
313	<
314	<	case DOUBLE:
315	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
316	<	the_event->evt.asmt.rhs.dval,
317	<	&(the_event->err_msg));
318	<	break;
319	<
320	<	case INT:
321	<	return current_component->assignInt( the_event->evt.asmt.lhs,
322	<	the_event->evt.asmt.rhs.ival,
323	<	&(the_event->err_msg));
324	<	break;
325	<
326	<	default:
327	<	the_event->err_msg = strdup( "Globals error. Invalid component"
328	<	" assignment type" );
329	<	return 0;
330	<	break;
331	<	}
332	<	return 0;
333	<	}
334	<
335	<	int Globals::componentEnd( event* the_event ){
336	<
337	<	the_event->err_msg = current_component->checkMe();
338	<	if( the_event->err_msg != NULL ) return 0;
339	<
340	<	return 1;
341	<	}
342	<
343	<	int Globals::newZconstraint( event* the_event ){
344	<
345	<
346	<	int index = the_event->evt.blk_index;
347	<	char err[200];
348	<	current_zConstraint = new ZconStamp( index );
349	<
350	<	have_zConstraints = 1;
351	<
352	<	if( have_n_zConstraints && index < n_zConstraints )
353	<	zConstraints[index] = current_zConstraint;
354	<	else{
355	<	if( have_n_zConstraints ){
356	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
357	<	index );
358	<	the_event->err_msg = strdup( err );
359	<	return 0;
360	<	}
361	<	else{
362	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
363	<	" not given before"
364	<	" first zConstraint declaration." );
365	<	return 0;
366	<	}
367	<	}
368	<
369	<	return 1;
370	<	}
371	<
372	<
373	<
374	<	int Globals::zConstraintAssign( event* the_event ){
375	<
376	<	switch( the_event->evt.asmt.asmt_type ){
377	<
378	<	case STRING:
379	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
380	<	the_event->evt.asmt.rhs.sval,
381	<	&(the_event->err_msg));
382	<	break;
383	<
384	<	case DOUBLE:
385	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
386	<	the_event->evt.asmt.rhs.dval,
387	<	&(the_event->err_msg));
388	<	break;
389	<
390	<	case INT:
391	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
392	<	the_event->evt.asmt.rhs.ival,
393	<	&(the_event->err_msg));
394	<	break;
395	<
396	<	default:
397	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
398	<	" assignment type" );
399	<	return 0;
400	<	break;
401	<	}
402	<	return 0;
403	<	}
404	<
405	<	int Globals::zConstraintEnd( event* the_event ){
406	<
407	<	the_event->err_msg = current_zConstraint->checkMe();
408	<	if( the_event->err_msg != NULL ) return 0;
409	<
410	<	return 1;
411	<	}
412	<
413	<	int Globals::globalAssign( event* the_event ){
414	<
415	<	int key;
416	<	int token;
417	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
418	<	char* lhs = the_event->evt.asmt.lhs;
419	<	char err[300];
420	<
421	<	token = 0;
422	<
423	<	CommandMapType::iterator iter;
424	<	std::string keyword(lhs);
425	<	iter = command_table.find(keyword);
426	<	if (iter != command_table.end()) {
427	<	token = iter->second;
428	<	}
429	<
430	<	if( token ){
431	<
432	<	switch( token ){
433	<
434	<	case G_FORCEFIELD:
435	<	if( the_type == STRING ){
436	<	strcpy( force_field, the_event->evt.asmt.rhs.sval );
437	<	have_force_field = 1;
438	<	return 1;
439	<	}
440	<
441	<	the_event->err_msg =
442	<	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
443	<	return 0;
444	<	break;
445	<
446	<	case G_NCOMPONENTS:
447	<	if( the_type == STRING ){
448	<	the_event->err_msg =
449	<	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
450	<	return 0;
451	<	}
452	<
453	<	else if( the_type == DOUBLE ){
454	<	n_components = (int)the_event->evt.asmt.rhs.dval;
455	<	components = new Component*[n_components];
456	<	have_n_components = 1;
457	<	return 1;
458	<	}
459	<
460	<	else{
461	<	n_components = the_event->evt.asmt.rhs.ival;
462	<	components = new Component*[n_components];
463	<	have_n_components = 1;
464	<	return 1;
465	<	}
466	<	break;
467	<
468	<	case G_NZCONSTRAINTS:
469	<	if( the_type == STRING ){
470	<	the_event->err_msg =
471	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
472	<	return 0;
473	<	}
474	<
475	<	else if( the_type == DOUBLE ){
476	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
477	<	zConstraints = new ZconStamp*[n_zConstraints];
478	<	have_n_zConstraints = 1;
479	<	return 1;
480	<	}
481	<
482	<	else{
483	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
484	<	zConstraints = new ZconStamp*[n_zConstraints];
485	<	have_n_zConstraints = 1;
486	<	return 1;
487	<	}
488	<	break;
489	<
490	<	case G_TARGETTEMP:
491	<	switch( the_type ){
492	<
493	<	case STRING:
494	<	the_event->err_msg =
495	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
496	<	return 0;
497	<	break;
498	<
499	<	case DOUBLE:
500	<	target_temp = the_event->evt.asmt.rhs.dval;
501	<	have_target_temp = 1;
502	<	return 1;
503	<	break;
504	<
505	<	case INT:
506	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
507	<	have_target_temp = 1;
508	<	return 1;
509	<	break;
510	<
511	<	default:
512	<	the_event->err_msg =
513	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
514	<	return 0;
515	<	break;
516	<	}
517	<	break;
518	<
519	<	case G_ORTHOBOXTOLERANCE:
520	<	switch( the_type ){
521	<
522	<	case STRING:
523	<	the_event->err_msg =
524	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
525	<	return 0;
526	<	break;
527	<
528	<	case DOUBLE:
529	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
530	<	have_target_temp = 1;
531	<	return 1;
532	<	break;
533	<
534	<	case INT:
535	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
536	<	have_target_temp = 1;
537	<	return 1;
538	<	break;
539	<
540	<	default:
541	<	the_event->err_msg =
542	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
543	<	return 0;
544	<	break;
545	<	}
546	<	break;
547	<
548	<	case G_ENSEMBLE:
549	<	if( the_type == STRING ){
550	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
551	<	have_ensemble = 1;
552	<	return 1;
553	<	}
554	<
555	<	the_event->err_msg =
556	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
557	<	return 0;
558	<	break;
559	<
560	<	case G_MIXINGRULE:
561	<	if( the_type == STRING ){
562	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
563	<	return 1;
564	<	}
565	<
566	<	the_event->err_msg =
567	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
568	<	return 0;
569	<	break;
570	<
571	<	case G_DT:
572	<	switch( the_type ){
573	<
574	<	case STRING:
575	<	the_event->err_msg =
576	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
577	<	return 0;
578	<	break;
579	<
580	<	case DOUBLE:
581	<	dt = the_event->evt.asmt.rhs.dval;
582	<	have_dt = 1;
583	<	return 1;
584	<	break;
585	<
586	<	case INT:
587	<	dt = (double)the_event->evt.asmt.rhs.ival;
588	<	have_dt = 1;
589	<	return 1;
590	<	break;
591	<
592	<	default:
593	<	the_event->err_msg =
594	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
595	<	return 0;
596	<	break;
597	<	}
598	<	break;
599	<
600	<	case G_RUNTIME:
601	<	switch( the_type ){
602	<
603	<	case STRING:
604	<	the_event->err_msg =
605	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
606	<	return 0;
607	<	break;
608	<
609	<	case DOUBLE:
610	<	run_time = the_event->evt.asmt.rhs.dval;
611	<	have_run_time = 1;
612	<	return 1;
613	<	break;
614	<
615	<	case INT:
616	<	run_time = (double)the_event->evt.asmt.rhs.ival;
617	<	have_run_time = 1;
618	<	return 1;
619	<	break;
620	<
621	<	default:
622	<	the_event->err_msg =
623	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
624	<	return 0;
625	<	break;
626	<	}
627	<	break;
628	<
629	<	case G_INITIALCONFIG:
630	<	if( the_type == STRING ){
631	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
632	<	have_initial_config = 1;
633	<	return 1;
634	<	}
635	<
636	<	the_event->err_msg =
637	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
638	<	return 0;
639	<	break;
640	<
641	<	case G_FINALCONFIG:
642	<	if( the_type == STRING ){
643	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
644	<	have_final_config = 1;
645	<	return 1;
646	<	}
647	<
648	<	the_event->err_msg =
649	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
650	<	return 0;
651	<	break;
652	<
653	<	case G_NMOL:
654	<	switch( the_type ){
655	<
656	<	case STRING:
657	<	the_event->err_msg =
658	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
659	<	return 0;
660	<	break;
661	<
662	<	case DOUBLE:
663	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
664	<	have_n_mol = 1;
665	<	return 1;
666	<	break;
667	<
668	<	case INT:
669	<	n_mol = the_event->evt.asmt.rhs.ival;
670	<	have_n_mol = 1;
671	<	return 1;
672	<	break;
673	<
674	<	default:
675	<	the_event->err_msg =
676	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
677	<	return 0;
678	<	break;
679	<	}
680	<	break;
681	<
682	<	case G_DENSITY:
683	<	switch( the_type ){
684	<
685	<	case STRING:
686	<	the_event->err_msg =
687	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
688	<	return 0;
689	<	break;
690	<
691	<	case DOUBLE:
692	<	density = the_event->evt.asmt.rhs.dval;
693	<	have_density = 1;
694	<	return 1;
695	<	break;
696	<
697	<	case INT:
698	<	density = (double)the_event->evt.asmt.rhs.ival;
699	<	have_density = 1;
700	<	return 1;
701	<	break;
702	<
703	<	default:
704	<	the_event->err_msg =
705	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
706	<	return 0;
707	<	break;
708	<	}
709	<	break;
710	<
711	<	case G_BOX:
712	<	switch( the_type ){
713	<
714	<	case STRING:
715	<	the_event->err_msg =
716	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
717	<	return 0;
718	<	break;
719	<
720	<	case DOUBLE:
721	<	box = the_event->evt.asmt.rhs.dval;
722	<	have_box = 1;
723	<	return 1;
724	<	break;
725	<
726	<	case INT:
727	<	box = (double)the_event->evt.asmt.rhs.ival;
728	<	have_box = 1;
729	<	return 1;
730	<	break;
731	<
732	<	default:
733	<	the_event->err_msg =
734	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
735	<	return 0;
736	<	break;
737	<	}
738	<	break;
739	<
740	<	case G_BOXX:
741	<	switch( the_type ){
742	<
743	<	case STRING:
744	<	the_event->err_msg =
745	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
746	<	return 0;
747	<	break;
748	<
749	<	case DOUBLE:
750	<	box_x = the_event->evt.asmt.rhs.dval;
751	<	have_box_x = 1;
752	<	return 1;
753	<	break;
754	<
755	<	case INT:
756	<	box_x = (double)the_event->evt.asmt.rhs.ival;
757	<	have_box_x = 1;
758	<	return 1;
759	<	break;
760	<
761	<	default:
762	<	the_event->err_msg =
763	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
764	<	return 0;
765	<	break;
766	<	}
767	<	break;
768	<
769	<	case G_BOXY:
770	<	switch( the_type ){
771	<
772	<	case STRING:
773	<	the_event->err_msg =
774	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
775	<	return 0;
776	<	break;
777	<
778	<	case DOUBLE:
779	<	box_y = the_event->evt.asmt.rhs.dval;
780	<	have_box_y = 1;
781	<	return 1;
782	<	break;
783	<
784	<	case INT:
785	<	box_y = (double)the_event->evt.asmt.rhs.ival;
786	<	have_box_y = 1;
787	<	return 1;
788	<	break;
789	<
790	<	default:
791	<	the_event->err_msg =
792	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
793	<	return 0;
794	<	break;
795	<	}
796	<	break;
797	<
798	<	case G_BOXZ:
799	<	switch( the_type ){
800	<
801	<	case STRING:
802	<	the_event->err_msg =
803	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
804	<	return 0;
805	<	break;
806	<
807	<	case DOUBLE:
808	<	box_z = the_event->evt.asmt.rhs.dval;
809	<	have_box_z = 1;
810	<	return 1;
811	<	break;
812	<
813	<	case INT:
814	<	box_z = (double)the_event->evt.asmt.rhs.ival;
815	<	have_box_z = 1;
816	<	return 1;
817	<	break;
818	<
819	<	default:
820	<	the_event->err_msg =
821	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
822	<	return 0;
823	<	break;
824	<	}
825	<	break;
826	<
827	<	case G_SAMPLETIME:
828	<	switch( the_type ){
829	<
830	<	case STRING:
831	<	the_event->err_msg =
832	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
833	<	return 0;
834	<	break;
835	<
836	<	case DOUBLE:
837	<	sample_time = the_event->evt.asmt.rhs.dval;
838	<	have_sample_time = 1;
839	<	return 1;
840	<	break;
841	<
842	<	case INT:
843	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
844	<	have_sample_time = 1;
845	<	return 1;
846	<	break;
847	<
848	<	default:
849	<	the_event->err_msg =
850	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
851	<	return 0;
852	<	break;
853	<	}
854	<	break;
855	<
856	<	case G_STATUSTIME:
857	<	switch( the_type ){
858	<
859	<	case STRING:
860	<	the_event->err_msg =
861	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
862	<	return 0;
863	<	break;
864	<
865	<	case DOUBLE:
866	<	status_time = the_event->evt.asmt.rhs.dval;
867	<	have_status_time = 1;
868	<	return 1;
869	<	break;
870	<
871	<	case INT:
872	<	status_time = (double)the_event->evt.asmt.rhs.ival;
873	<	have_status_time = 1;
874	<	return 1;
875	<	break;
876	<
877	<	default:
878	<	the_event->err_msg =
879	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
880	<	return 0;
881	<	break;
882	<	}
883	<	break;
884	<
885	<	case G_RESETTIME:
886	<	switch( the_type ){
887	<
888	<	case STRING:
889	<	the_event->err_msg =
890	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
891	<	return 0;
892	<	break;
893	<
894	<	case DOUBLE:
895	<	resetTime = the_event->evt.asmt.rhs.dval;
896	<	have_reset_time = 1;
897	<	return 1;
898	<	break;
899	<
900	<	case INT:
901	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
902	<	have_reset_time = 1;
903	<	return 1;
904	<	break;
905	<
906	<	default:
907	<	the_event->err_msg =
908	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
909	<	return 0;
910	<	break;
911	<	}
912	<	break;
913	<
914	<	case G_THERMALTIME:
915	<	switch( the_type ){
916	<
917	<	case STRING:
918	<	the_event->err_msg =
919	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
920	<	return 0;
921	<	break;
922	<
923	<	case DOUBLE:
924	<	thermal_time = the_event->evt.asmt.rhs.dval;
925	<	have_thermal_time = 1;
926	<	return 1;
927	<	break;
928	<
929	<	case INT:
930	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
931	<	have_thermal_time = 1;
932	<	return 1;
933	<	break;
934	<
935	<	default:
936	<	the_event->err_msg =
937	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
938	<	return 0;
939	<	break;
940	<	}
941	<	break;
942	<
943	<	case G_RCUT:
944	<	switch( the_type ){
945	<
946	<	case STRING:
947	<	the_event->err_msg =
948	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
949	<	return 0;
950	<	break;
951	<
952	<	case DOUBLE:
953	<	rcut = the_event->evt.asmt.rhs.dval;
954	<	have_rcut = 1;
955	<	return 1;
956	<	break;
957	<
958	<	case INT:
959	<	rcut = (double)the_event->evt.asmt.rhs.ival;
960	<	have_rcut = 1;
961	<	return 1;
962	<	break;
963	<
964	<	default:
965	<	the_event->err_msg =
966	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
967	<	return 0;
968	<	break;
969	<	}
970	<	break;
971	<
972	<	case G_RSW:
973	<	switch( the_type ){
974	<
975	<	case STRING:
976	<	the_event->err_msg =
977	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
978	<	return 0;
979	<	break;
980	<
981	<	case DOUBLE:
982	<	rsw = the_event->evt.asmt.rhs.dval;
983	<	have_rsw = 1;
984	<	return 1;
985	<	break;
986	<
987	<	case INT:
988	<	rsw = (double)the_event->evt.asmt.rhs.ival;
989	<	have_rsw = 1;
990	<	return 1;
991	<	break;
992	<
993	<	default:
994	<	the_event->err_msg =
995	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
996	<	return 0;
997	<	break;
998	<	}
999	<	break;
1000	<
1001	<
1002	<	case G_SKINTHICKNESS:
1003	<	switch( the_type ){
1004	<
1005	<	case STRING:
1006	<	the_event->err_msg =
1007	<	strdup( "Error in parsing meta-data file!\n\tskinThickness is not a double or int.\n" );
1008	<	return 0;
1009	<	break;
1010	<
1011	<	case DOUBLE:
1012	<	skinThickness = the_event->evt.asmt.rhs.dval;
1013	<	have_skin_thickness = 1;
1014	<	return 1;
1015	<	break;
1016	<
1017	<	case INT:
1018	<	skinThickness = (double)the_event->evt.asmt.rhs.ival;
1019	<	have_skin_thickness = 1;
1020	<	return 1;
1021	<	break;
1022	<
1023	<	default:
1024	<	the_event->err_msg =
1025	<	strdup( "Error in parsing meta-data file!\n\tskinThickness unrecognized.\n" );
1026	<	return 0;
1027	<	break;
1028	<	}
1029	<	break;
1030	<
1031	<
1032	<
1033	<	case G_DIELECTRIC:
1034	<	switch( the_type ){
1035	<
1036	<	case STRING:
1037	<	the_event->err_msg =
1038	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
1039	<	return 0;
1040	<	break;
1041	<
1042	<	case DOUBLE:
1043	<	dielectric = the_event->evt.asmt.rhs.dval;
1044	<	have_dielectric = 1;
1045	<	return 1;
1046	<	break;
1047	<
1048	<	case INT:
1049	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1050	<	have_dielectric = 1;
1051	<	return 1;
1052	<	break;
1053	<
1054	<	default:
1055	<	the_event->err_msg =
1056	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1057	<	return 0;
1058	<	break;
1059	<	}
1060	<	break;
1061	<
1062	<	case G_TEMPSET:
1063	<	if( the_type == STRING ){
1064	<
1065	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1066	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1067	<	else{
1068	<	the_event->err_msg =
1069	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1070	<	return 0;
1071	<	}
1072	<	have_tempSet = 1;
1073	<	return 1;
1074	<	}
1075	<
1076	<	the_event->err_msg =
1077	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1078	<	return 0;
1079	<	break;
1080	<
1081	<	case G_USEINITTIME:
1082	<	if( the_type == STRING ){
1083	<
1084	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1085	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1086	<	else{
1087	<	the_event->err_msg =
1088	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1089	<	return 0;
1090	<	}
1091	<	return 1;
1092	<	}
1093	<
1094	<	the_event->err_msg =
1095	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1096	<	return 0;
1097	<	break;
1098	<
1099	<	case G_USEINIT_XS_STATE:
1100	<	if( the_type == STRING ){
1101	<
1102	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1103	<	useInitXSstate = 1;
1104	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1105	<	useInitXSstate = 0;
1106	<	else{
1107	<	the_event->err_msg =
1108	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1109	<	return 0;
1110	<	}
1111	<	return 1;
1112	<	}
1113	<
1114	<	the_event->err_msg =
1115	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1116	<	return 0;
1117	<	break;
1118	<
1119	<	case G_USEPBC:
1120	<	if( the_type == STRING ){
1121	<
1122	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1123	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1124	<	else{
1125	<	the_event->err_msg =
1126	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1127	<	return 0;
1128	<	}
1129	<	return 1;
1130	<	}
1131	<
1132	<	the_event->err_msg =
1133	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1134	<	return 0;
1135	<	break;
1136	<
1137	<	case G_TARGETPRESSURE:
1138	<	switch( the_type ){
1139	<
1140	<	case STRING:
1141	<	the_event->err_msg =
1142	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1143	<	return 0;
1144	<	break;
1145	<
1146	<	case DOUBLE:
1147	<	target_pressure = the_event->evt.asmt.rhs.dval;
1148	<	have_target_pressure = 1;
1149	<	return 1;
1150	<	break;
1151	<
1152	<	case INT:
1153	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1154	<	have_target_pressure = 1;
1155	<	return 1;
1156	<	break;
1157	<
1158	<	default:
1159	<	the_event->err_msg =
1160	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1161	<	return 0;
1162	<	break;
1163	<	}
1164	<	break;
1165	<
1166	<	case G_TAUTHERMOSTAT:
1167	<	switch( the_type ){
1168	<
1169	<	case STRING:
1170	<	the_event->err_msg =
1171	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1172	<	return 0;
1173	<	break;
1174	<
1175	<	case DOUBLE:
1176	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1177	<	have_tau_thermostat = 1;
1178	<	return 1;
1179	<	break;
1180	<
1181	<	case INT:
1182	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1183	<	have_tau_thermostat = 1;
1184	<	return 1;
1185	<	break;
1186	<
1187	<	default:
1188	<	the_event->err_msg =
1189	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1190	<	return 0;
1191	<	break;
1192	<	}
1193	<	break;
1194	<
1195	<	case G_TAUBAROSTAT:
1196	<	switch( the_type ){
1197	<
1198	<	case STRING:
1199	<	the_event->err_msg =
1200	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1201	<	return 0;
1202	<	break;
1203	<
1204	<	case DOUBLE:
1205	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1206	<	have_tau_barostat = 1;
1207	<	return 1;
1208	<	break;
1209	<
1210	<	case INT:
1211	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1212	<	have_tau_barostat = 1;
1213	<	return 1;
1214	<	break;
1215	<
1216	<	default:
1217	<	the_event->err_msg =
1218	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1219	<	return 0;
1220	<	break;
1221	<	}
1222	<	break;
1223	<
1224	<	case G_ZCONSTIME:
1225	<	switch( the_type ){
1226	<
1227	<	case STRING:
1228	<	the_event->err_msg =
1229	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1230	<	return 0;
1231	<	break;
1232	<
1233	<	case DOUBLE:
1234	<	zcons_time = the_event->evt.asmt.rhs.dval;
1235	<	have_zcons_time = 1;
1236	<	return 1;
1237	<	break;
1238	<
1239	<	case INT:
1240	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1241	<	have_zcons_time = 1;
1242	<	return 1;
1243	<	break;
1244	<
1245	<	default:
1246	<	the_event->err_msg =
1247	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1248	<	return 0;
1249	<	break;
1250	<	}
1251	<	break;
1252	<
1253	<	case G_ZCONSTOL:
1254	<	switch( the_type ){
1255	<
1256	<	case STRING:
1257	<	the_event->err_msg =
1258	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1259	<	return 0;
1260	<	break;
1261	<
1262	<	case DOUBLE:
1263	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1264	<	have_zcons_tol = 1;
1265	<	return 1;
1266	<	break;
1267	<
1268	<	case INT:
1269	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1270	<	have_zcons_tol = 1;
1271	<	return 1;
1272	<	break;
1273	<
1274	<	default:
1275	<	the_event->err_msg =
1276	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1277	<	return 0;
1278	<	break;
1279	<	}
1280	<	break;
1281	<
1282	<	case G_ZCONSFORCEPOLICY:
1283	<	switch( the_type ){
1284	<
1285	<	case STRING:
1286	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1287	<
1288	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1289	<	{
1290	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1291	<	}
1292	<	have_zcons_force_policy = 1;
1293	<	return 1;
1294	<	break;
1295	<
1296	<	case DOUBLE:
1297	<	the_event->err_msg =
1298	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1299	<	return 0;
1300	<	break;
1301	<
1302	<	case INT:
1303	<	the_event->err_msg =
1304	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1305	<	return 0;
1306	<	break;
1307	<
1308	<	default:
1309	<	the_event->err_msg =
1310	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1311	<	return 0;
1312	<	break;
1313	<	}
1314	<	break;
1315	<
1316	<	case G_ZCONSGAP:
1317	<	switch( the_type ){
1318	<
1319	<	case STRING:
1320	<	the_event->err_msg =
1321	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1322	<	return 0;
1323	<	break;
1324	<
1325	<	case DOUBLE:
1326	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1327	<	have_zcons_gap= 1;
1328	<	return 1;
1329	<	break;
1330	<
1331	<	case INT:
1332	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1333	<	have_zcons_gap= 1;
1334	<	return 1;
1335	<	break;
1336	<
1337	<	default:
1338	<	the_event->err_msg =
1339	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1340	<	return 0;
1341	<	break;
1342	<	}
1343	<	break;
1344	<
1345	<	case G_ZCONSFIXTIME:
1346	<	switch( the_type ){
1347	<
1348	<	case STRING:
1349	<	the_event->err_msg =
1350	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1351	<	return 0;
1352	<	break;
1353	<
1354	<	case DOUBLE:
1355	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1356	<	have_zcons_fixtime= 1;
1357	<	return 1;
1358	<	break;
1359	<
1360	<	case INT:
1361	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1362	<	have_zcons_fixtime= 1;
1363	<	return 1;
1364	<	break;
1365	<
1366	<	default:
1367	<	the_event->err_msg =
1368	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1369	<	return 0;
1370	<	break;
1371	<	}
1372	<	break;
1373	<
1374	<	case G_ZCONSUSINGSMD:
1375	<	switch( the_type ){
1376	<
1377	<	case STRING:
1378	<	the_event->err_msg =
1379	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1380	<	return 0;
1381	<	break;
1382	<
1383	<	case DOUBLE:
1384	<	the_event->err_msg =
1385	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1386	<	return 0;
1387	<	break;
1388	<
1389	<	case INT:
1390	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1391	<	have_zcons_using_smd= 1;
1392	<	return 1;
1393	<	break;
1394	<
1395	<	default:
1396	<	the_event->err_msg =
1397	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1398	<	return 0;
1399	<	break;
1400	<	}
1401	<	break;
1402	<
1403	<	case G_MINIMIZER:
1404	<	switch( the_type ){
1405	<
1406	<	case STRING:
1407	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1408	<
1409	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1410	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1411	<	}
1412	<	have_minimizer= 1;
1413	<	return 1;
1414	<	break;
1415	<
1416	<	case DOUBLE:
1417	<	the_event->err_msg =
1418	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1419	<	return 0;
1420	<	break;
1421	<
1422	<	case INT:
1423	<	the_event->err_msg =
1424	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1425	<	return 0;
1426	<	break;
1427	<
1428	<	default:
1429	<	the_event->err_msg =
1430	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1431	<	return 0;
1432	<	break;
1433	<	}
1434	<	break;
1435	<
1436	<	case G_MIN_MAXITER:
1437	<	switch( the_type ){
1438	<
1439	<	case STRING:
1440	<	the_event->err_msg =
1441	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1442	<	return 1;
1443	<	break;
1444	<
1445	<	case DOUBLE:
1446	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1447	<	have_minimizer_maxiteration = 1;
1448	<	return 1;
1449	<	break;
1450	<
1451	<	case INT:
1452	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1453	<	have_minimizer_maxiteration = 1;
1454	<	return 1;
1455	<	break;
1456	<
1457	<	default:
1458	<	the_event->err_msg =
1459	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1460	<	return 0;
1461	<	break;
1462	<	}
1463	<	break;
1464	<
1465	<	case G_MIN_WRITEFRQ:
1466	<	switch( the_type ){
1467	<
1468	<	case STRING:
1469	<	the_event->err_msg =
1470	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1471	<	return 1;
1472	<	break;
1473	<
1474	<	case DOUBLE:
1475	<	the_event->err_msg =
1476	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1477	<	return 1;
1478	<	break;
1479	<
1480	<	case INT:
1481	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1482	<	have_minimizer_writefrq = 1;
1483	<	return 1;
1484	<	break;
1485	<
1486	<	default:
1487	<	the_event->err_msg =
1488	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1489	<	return 0;
1490	<	break;
1491	<	}
1492	<	break;
1493	<
1494	<	case G_MIN_STEPSIZE:
1495	<	switch( the_type ){
1496	<
1497	<	case STRING:
1498	<	the_event->err_msg =
1499	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1500	<	return 1;
1501	<	break;
1502	<
1503	<	case DOUBLE:
1504	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1505	<	have_minimizer_stepsize = 1;
1506	<	return 1;
1507	<	break;
1508	<
1509	<	case INT:
1510	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1511	<	have_minimizer_stepsize = 1;
1512	<	return 1;
1513	<	break;
1514	<
1515	<	default:
1516	<	the_event->err_msg =
1517	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1518	<	return 0;
1519	<	break;
1520	<	}
1521	<	break;
1522	<
1523	<	case G_MIN_FTOL:
1524	<	switch( the_type ){
1525	<
1526	<	case STRING:
1527	<	the_event->err_msg =
1528	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1529	<	return 1;
1530	<	break;
1531	<
1532	<	case DOUBLE:
1533	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1534	<	have_minimizer_ftol = 1;
1535	<	return 1;
1536	<	break;
1537	<
1538	<	case INT:
1539	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1540	<	have_minimizer_ftol = 1;
1541	<	return 1;
1542	<	break;
1543	<
1544	<	default:
1545	<	the_event->err_msg =
1546	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1547	<	return 0;
1548	<	break;
1549	<	}
1550	<	break;
1551	<
1552	<	case G_MIN_GTOL:
1553	<	switch( the_type ){
1554	<
1555	<	case STRING:
1556	<	the_event->err_msg =
1557	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1558	<	return 1;
1559	<	break;
1560	<
1561	<	case DOUBLE:
1562	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1563	<	have_minimizer_gtol = 1;
1564	<	return 1;
1565	<	break;
1566	<
1567	<	case INT:
1568	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1569	<	have_minimizer_gtol = 1;
1570	<	return 1;
1571	<	break;
1572	<
1573	<	default:
1574	<	the_event->err_msg =
1575	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1576	<	return 0;
1577	<	break;
1578	<	}
1579	<	break;
1580	<
1581	<	case G_MIN_LSMAXITER:
1582	<	switch( the_type ){
1583	<
1584	<	case STRING:
1585	<	the_event->err_msg =
1586	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1587	<	return 1;
1588	<	break;
1589	<
1590	<	case DOUBLE:
1591	<	the_event->err_msg =
1592	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1593	<	return 1;
1594	<	break;
1595	<
1596	<	case INT:
1597	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1598	<	have_minimizer_ls_maxiteration = 1;
1599	<	return 1;
1600	<	break;
1601	<
1602	<	default:
1603	<	the_event->err_msg =
1604	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1605	<	return 0;
1606	<	break;
1607	<	}
1608	<	break;
1609	<
1610	<	case G_MIN_LSTOL:
1611	<	switch( the_type ){
1612	<
1613	<	case STRING:
1614	<	the_event->err_msg =
1615	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1616	<	return 1;
1617	<	break;
1618	<
1619	<	case DOUBLE:
1620	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1621	<	have_minimizer_ls_tol = 1;
1622	<	return 1;
1623	<	break;
1624	<
1625	<	case INT:
1626	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1627	<	have_minimizer_ls_tol = 1;
1628	<	return 1;
1629	<	break;
1630	<
1631	<	default:
1632	<	the_event->err_msg =
1633	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1634	<	return 0;
1635	<	break;
1636	<	}
1637	<	break;
1638	<
1639	<	// add more token cases here.
1640	<	case G_SEED:
1641	<	switch( the_type ){
1642	<
1643	<	case STRING:
1644	<	the_event->err_msg =
1645	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1646	<	return 0;
1647	<	return 0;
1648	<	break;
1649	<
1650	<	case DOUBLE:
1651	<	have_seed = 1;
1652	<	seed = (int)the_event->evt.asmt.rhs.dval;
1653	<	return 1;
1654	<	break;
1655	<
1656	<	case INT:
1657	<	have_seed = 1;
1658	<	seed =  the_event->evt.asmt.rhs.ival ;
1659	<	return 1;
1660	<	break;
1661	<
1662	<	default:
1663	<	the_event->err_msg =
1664	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1665	<	return 0;
1666	<	break;
1667	<	}
1668	<	break;
1669	<
1670	<	case G_USE_SOLID_THERM_INT:
1671	<	if( the_type == STRING ){
1672	<
1673	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1674	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1675	<	else{
1676	<	the_event->err_msg =
1677	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1678	<	return 0;
1679	<	}
1680	<	return 1;
1681	<	}
1682	<
1683	<	the_event->err_msg =
1684	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1685	<	return 0;
1686	<	break;
1687	<
1688	<	case G_USE_LIQUID_THERM_INT:
1689	<	if( the_type == STRING ){
1690	<
1691	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1692	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1693	<	else{
1694	<	the_event->err_msg =
1695	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1696	<	return 0;
1697	<	}
1698	<	return 1;
1699	<	}
1700	<
1701	<	the_event->err_msg =
1702	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1703	<	return 0;
1704	<	break;
1705	<
1706	<	case G_THERM_INT_LAMBDA:
1707	<	switch( the_type ){
1708	<
1709	<	case STRING:
1710	<	the_event->err_msg =
1711	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1712	<	return 1;
1713	<	break;
1714	<
1715	<	case DOUBLE:
1716	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1717	<	have_thermodynamic_integration_lambda = 1;
1718	<	return 1;
1719	<	break;
1720	<
1721	<	case INT:
1722	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1723	<	have_thermodynamic_integration_lambda = 1;
1724	<	return 1;
1725	<	break;
1726	<
1727	<	default:
1728	<	the_event->err_msg =
1729	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1730	<	return 0;
1731	<	break;
1732	<	}
1733	<	break;
1734	<
1735	<	case G_THERM_INT_K:
1736	<	switch( the_type ){
1737	<
1738	<	case STRING:
1739	<	the_event->err_msg =
1740	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1741	<	return 1;
1742	<	break;
1743	<
1744	<	case DOUBLE:
1745	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1746	<	have_thermodynamic_integration_k = 1;
1747	<	return 1;
1748	<	break;
1749	<
1750	<	case INT:
1751	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1752	<	have_thermodynamic_integration_k = 1;
1753	<	return 1;
1754	<	break;
1755	<
1756	<	default:
1757	<	the_event->err_msg =
1758	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1759	<	return 0;
1760	<	break;
1761	<	}
1762	<	break;
1763	<
1764	<	case G_FORCEFIELD_VARIANT:
1765	<	if( the_type == STRING ){
1766	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1767	<	have_forcefield_variant = 1;
1768	<	return 1;
1769	<	}
1770	<
1771	<	the_event->err_msg =
1772	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1773	<	return 0;
1774	<	break;
1775	<	// add more token cases here.
1776	<
1777	<	case G_FORCEFIELD_FILENAME:
1778	<	if( the_type == STRING ){
1779	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1780	<	have_forcefield_filename = 1;
1781	<	return 1;
1782	<	}
1783	<
1784	<	the_event->err_msg =
1785	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1786	<	return 0;
1787	<	break;
1788	<
1789	<	case G_THERM_INT_DIST_SPRING:
1790	<	switch( the_type ){
1791	<
1792	<	case STRING:
1793	<	the_event->err_msg =
1794	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1795	<	return 1;
1796	<	break;
1797	<
1798	<	case DOUBLE:
1799	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1800	<	have_dist_spring_constant = 1;
1801	<	return 1;
1802	<	break;
1803	<
1804	<	case INT:
1805	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1806	<	have_dist_spring_constant = 1;
1807	<	return 1;
1808	<	break;
1809	<
1810	<	default:
1811	<	the_event->err_msg =
1812	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1813	<	return 0;
1814	<	break;
1815	<	}
1816	<	break;
1817	<
1818	<	case G_THERM_INT_THETA_SPRING:
1819	<	switch( the_type ){
1820	<
1821	<	case STRING:
1822	<	the_event->err_msg =
1823	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1824	<	return 1;
1825	<	break;
1826	<
1827	<	case DOUBLE:
1828	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1829	<	have_theta_spring_constant = 1;
1830	<	return 1;
1831	<	break;
1832	<
1833	<	case INT:
1834	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1835	<	have_theta_spring_constant = 1;
1836	<	return 1;
1837	<	break;
1838	<
1839	<	default:
1840	<	the_event->err_msg =
1841	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1842	<	return 0;
1843	<	break;
1844	<	}
1845	<	break;
1846	<
1847	<	case G_THERM_INT_OMEGA_SPRING:
1848	<	switch( the_type ){
1849	<
1850	<	case STRING:
1851	<	the_event->err_msg =
1852	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1853	<	return 1;
1854	<	break;
1855	<
1856	<	case DOUBLE:
1857	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1858	<	have_omega_spring_constant = 1;
1859	<	return 1;
1860	<	break;
1861	<
1862	<	case INT:
1863	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1864	<	have_omega_spring_constant = 1;
1865	<	return 1;
1866	<	break;
1867	<
1868	<	default:
1869	<	the_event->err_msg =
1870	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1871	<	return 0;
1872	<	break;
1873	<	}
1874	<	break;
1875	<
1876	<	case G_SURFACETENSION:
1877	<	switch( the_type ){
1878	<
1879	<	case STRING:
1880	<	the_event->err_msg =
1881	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1882	<	return 1;
1883	<	break;
1884	<
1885	<	case DOUBLE:
1886	<	surface_tension= the_event->evt.asmt.rhs.dval;
1887	<	have_surface_tension = 1;
1888	<	return 1;
1889	<	break;
1890	<
1891	<	case INT:
1892	<	surface_tension = (double)the_event->evt.asmt.rhs.dval;
1893	<	have_surface_tension = 1;
1894	<	return 1;
1895	<	break;
1896	<
1897	<	default:
1898	<	the_event->err_msg =
1899	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1900	<	return 0;
1901	<	break;
1902	<	}
1903	<	break;
1904	<
1905	<	case G_PRINTPRESSURETENSOR:
1906	<	if( the_type == STRING ){
1907	<
1908	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1909	<	have_print_pressure_tensor= 1;
1910	<	print_pressure_tensor = 1;
1911	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1912	<	have_print_pressure_tensor= 1;
1913	<	print_pressure_tensor = 0;
1914	<	} else{
1915	<	the_event->err_msg =
1916	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1917	<	return 0;
1918	<	}
1919	<	return 1;
1920	<	}
1921	<
1922	<	the_event->err_msg =
1923	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1924	<	return 0;
1925	<	break;
1926	<
1927	<	case G_COMPRESSDUMPFILE:
1928	<	if( the_type == STRING ){
1929	<
1930	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1931	<	have_compress_dumpfile = 1;
1932	<	compressDumpFile = 1;
1933	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1934	<	have_compress_dumpfile= 1;
1935	<	compressDumpFile = 0;
1936	<	} else{
1937	<	the_event->err_msg =
1938	<	strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" );
1939	<	return 0;
1940	<	}
1941	<	return 1;
1942	<	}
1943	<
1944	<	the_event->err_msg =
1945	<	strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" );
1946	<	return 0;
1947	<	break;
1948	<
1949	<
1950	<	case G_ELECTRO_SUM_METHOD:
1951	<	switch( the_type ){
1952	<
1953	<	case STRING:
1954	<	strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval);
1955	<
1956	<	for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++)
1957	<	{
1958	<	electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]);
1959	<	}
1960	<	have_electro_sum_method = 1;
1961	<	return 1;
1962	<	break;
1963	<
1964	<	case DOUBLE:
1965	<	the_event->err_msg =
1966	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1967	<	return 0;
1968	<	break;
1969	<
1970	<	case INT:
1971	<	the_event->err_msg =
1972	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1973	<	return 0;
1974	<	break;
1975	<
1976	<	default:
1977	<	the_event->err_msg =
1978	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" );
1979	<	return 0;
1980	<	break;
1981	<	}
1982	<	break;
1983	<
1984	<	case G_DAMPING_ALPHA:
1985	<	switch( the_type ){
1986	<
1987	<	case STRING:
1988	<	the_event->err_msg =
1989	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1990	<	return 1;
1991	<	break;
1992	<
1993	<	case DOUBLE:
1994	<	dampingAlpha = the_event->evt.asmt.rhs.dval;
1995	<	have_damping_alpha = 1;
1996	<	return 1;
1997	<	break;
1998	<
1999	<	case INT:
2000	<	dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
2001	<	have_damping_alpha = 1;
2002	<	return 1;
2003	<	break;
2004	<
2005	<	default:
2006	<	the_event->err_msg =
2007	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
2008	<	return 0;
2009	<	break;
2010	<	}
2011	<	break;
2012	<
2013	<	case G_CUTOFFPOLICY:
2014	<	switch( the_type ){
2015	<
2016	<	case STRING:
2017	<	strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval);
2018	<
2019	<	for(int i = 0; cutoffPolicy[i] != '\0'; i++)
2020	<	{
2021	<	cutoffPolicy[i] = toupper(cutoffPolicy[i]);
2022	<	}
2023	<	have_cutoff_policy = 1;
2024	<	return 1;
2025	<	break;
2026	<
2027	<	case DOUBLE:
2028	<	the_event->err_msg =
2029	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
2030	<	return 0;
2031	<	break;
2032	<
2033	<	case INT:
2034	<	the_event->err_msg =
2035	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
2036	<	return 0;
2037	<	break;
2038	<
2039	<	default:
2040	<	the_event->err_msg =
2041	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" );
2042	<	return 0;
2043	<	break;
2044	<	}
2045	<	break;
2046	<
2047	<
2048	<	// add more token cases here.
2049	<	}
2050	<	}
2051	<
2052	<	switch( the_type ){
2053	<
2054	<	case STRING:
2055	<	sprintf( err,
2056	<	"\tUnrecognized assignment:\n"
2057	<	"\t\t-> %s = %s\n",
2058	<	lhs, the_event->evt.asmt.rhs.sval );
2059	<	break;
2060	<
2061	<	case DOUBLE:
2062	<	sprintf( err,
2063	<	"\tUnrecognized assignment:\n"
2064	<	"\t\t-> %s = %lf\n",
2065	<	lhs, the_event->evt.asmt.rhs.dval );
2066	<	break;
2067	<
2068	<	case INT:
2069	<	sprintf( err,
2070	<	"\tUnrecognized assignment:\n"
2071	<	"\t\t-> %s = %d\n",
2072	<	lhs, the_event->evt.asmt.rhs.ival );
2073	<	break;
2074	<
2075	<	default:
2076	<	sprintf( err,
2077	<	"\tUnrecognized assignment:\n"
2078	<	"\t\t-> %s = ?\n",
2079	<	lhs );
2080	<	break;
2081	<	}
2082	<
2083	<	the_event->err_msg = strdup( err );
2084	<	return 0;
2085	<	}
2086	<
2087	<	char* Globals::checkMe( void ){
2088	<
2089	<	char err[300];
2090	<	short int have_err = 0;
2091	<
2092	<	strcpy( err, "The following required keywords are missing:\n" );
2093	<
2094	<	if( !have_force_field ){
2095	<	strcat( err, "\t\t->forceField\n" );
2096	<	have_err= 1;
2097	<	}
2098	<
2099	<	if( !have_n_components ){
2100	<	strcat( err, "\t\t->nComponents\n" );
2101	<	have_err= 1;
2102	<	}
2103	<
2104	<
2105	<	if ( !have_ensemble ) {
2106	<	// I'm not doing MD:
2107	<	if ( !have_minimizer ) {
2108	<	// I'm not doing MD or minimization:
2109	<	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
2110	<	have_err = 1;
2111	<	} else {
2112	<	// I'm a minimizer:
2113	<	}
2114	<	} else {
2115	<	// I *am* doing MD:
2116	<	if( !have_dt ){
2117	<	strcat( err, "\t\t->dt (timestep in fs)\n" );
2118	<	have_err= 1;
2119	<	}
2120	<	if( !have_run_time ){
2121	<	strcat( err, "\t\t->runTime (total run time in fs)\n" );
2122	<	have_err= 1;
2123	<	}
2124	<	}
2125	<
2126	<	if( have_err ) return strdup( err );
2127	<
2128	<	return NULL;
2129	<	}
2130	<
2131	<	int Globals::globalEnd( event* the_event ){
2132	<
2133	<	the_event->err_msg = checkMe();
2134	<	if( the_event->err_msg != NULL ) return 0;
2135	<
2136	<	return 1;
2137	<	}
2138	<
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	>	using namespace oopse;
56	>
57	>	Globals::Globals(){
58	>
59	>	DefineParameter(ForceField, "forceField")
60	>	DefineParameter(NComponents, "nComponents")
61	>
62	>	DefineOptionalParameter(TargetTemp, "targetTemp");
63	>	DefineOptionalParameter(Ensemble, "ensemble");
64	>	DefineOptionalParameter(Dt, "dt");
65	>	DefineOptionalParameter(RunTime, "runTime");
66	>	DefineOptionalParameter(InitialConfig, "initialConfig");
67	>	DefineOptionalParameter(FinalConfig, "finalConfig");
68	>	DefineOptionalParameter(NMol, "nMol");
69	>	DefineOptionalParameter(Density, "density");
70	>	DefineOptionalParameter(Box, "box");
71	>	DefineOptionalParameter(BoxX, "boxX");
72	>	DefineOptionalParameter(BoxY, "boxY");
73	>	DefineOptionalParameter(BoxZ, "boxZ");
74	>	DefineOptionalParameter(SampleTime, "sampleTime");
75	>	DefineOptionalParameter(ResetTime, "resetTime");
76	>	DefineOptionalParameter(StatusTime, "statusTime");
77	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
78	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
79	>	DefineOptionalParameter(Dielectric, "dielectric");
80	>	DefineOptionalParameter(TempSet, "tempSet");
81	>	DefineOptionalParameter(ThermalTime, "thermalTime");
82	>	DefineOptionalParameter(TargetPressure, "targetPressure");
83	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
84	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
85	>	DefineOptionalParameter(ZconsTime, "zconsTime");
86	>	DefineOptionalParameter(NZconstraints, "nZconstraints");
87	>	DefineOptionalParameter(ZconsTol, "zconsTol");
88	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
89	>	DefineOptionalParameter(Seed, "seed");
90	>	DefineOptionalParameter(Minimizer, "minimizer");
91	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
92	>	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
93	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
94	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
95	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
96	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
97	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
98	>	DefineOptionalParameter(ZconsGap, "zconsGap");
99	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
100	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
101	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
102	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
103	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
104	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
105	>	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
106	>	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
107	>	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
108	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
109	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
110	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
111	>	DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
112	>	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
113	>	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
114	>	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
115	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
117	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
118	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
119	>	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
120	>	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
121	>	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
122	>	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
123	>	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
124	>	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
125	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
126	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
127	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
128	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
129	>
130	>
131	>	}
132	>
133	>	Globals::~Globals(){
134	>	int i;
135	>	if( components != NULL ){
136	>	for( i=0; i< getNComponents(); i++ ) delete components[i];
137	>	delete[] components;
138	>	}
139	>
140	>	if( zConstraints != NULL ){
141	>	for( i=0; i< getNZconstraints(); i++ ) delete zConstraints[i];
142	>	delete[] zConstraints;
143	>	}
144	>
145	>	}
146	>
147	>	int Globals::globalAssign( event* the_event ){
148	>	char errorMessage[65535];
149	>	int key;
150	>	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
151	>	char* lhs = the_event->evt.asmt.lhs;
152	>	std::string keyword(lhs);
153	>
154	>	bool result = false;
155	>
156	>	/**@todo fix memory leak */
157	>	ParamMap::iterator i =parameters_.find(keyword);
158	>	if (i != parameters_.end()) {
159	>	if( the_type == STRING ){
160	>	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
161	>	if (!result ) {
162	>	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);
163	>	the_event->err_msg = strdup(errorMessage);
164	>	}
165	>	} else if( the_type == DOUBLE ){
166	>	result = i->second->setData(the_event->evt.asmt.rhs.dval);
167	>	if (!result )
168	>	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 );
169	>	the_event->err_msg = strdup(errorMessage);
170	>	}
171	>	else if (the_type == INT ){
172	>	result = i->second->setData(the_event->evt.asmt.rhs.ival);
173	>	if (!result )
174	>	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 );
175	>	the_event->err_msg = strdup(errorMessage);
176	>
177	>	} else {
178	>	sprintf(errorMessage,  "Internal error of parser\n");
179	>	the_event->err_msg = strdup(errorMessage);
180	>	}
181	>	} else {
182	>	sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
183	>	the_event->err_msg = strdup(errorMessage);
184	>	}
185	>
186	>	if (keyword == "nComponents" && getNComponents() > 0) {
187	>	components = new Component*[getNComponents()];
188	>	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
189	>	zConstraints = new ZconStamp*[getNZconstraints()];
190	>	}
191	>
192	>	return result;
193	>	}
194	>
195	>	int Globals::newComponent( event* the_event ){
196	>
197	>	current_component = new Component;
198	>	int index = the_event->evt.blk_index;
199	>	char err[200];
200	>
201	>	if( haveNComponents() && index < getNComponents() )
202	>	components[index] = current_component;
203	>	else{
204	>	if( haveNComponents()  ){
205	>	sprintf( err, "meta-data parsing error: %d out of nComponents range",
206	>	index );
207	>	the_event->err_msg = strdup( err );
208	>	return 0;
209	>	}
210	>	else{
211	>	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
212	>	" first component declaration." );
213	>	return 0;
214	>	}
215	>	}
216	>
217	>	return 1;
218	>	}
219	>
220	>
221	>
222	>	int Globals::componentAssign( event* the_event ){
223	>
224	>	switch( the_event->evt.asmt.asmt_type ){
225	>
226	>	case STRING:
227	>	return current_component->assignString( the_event->evt.asmt.lhs,
228	>	the_event->evt.asmt.rhs.sval,
229	>	&(the_event->err_msg));
230	>	break;
231	>
232	>	case DOUBLE:
233	>	return current_component->assignDouble( the_event->evt.asmt.lhs,
234	>	the_event->evt.asmt.rhs.dval,
235	>	&(the_event->err_msg));
236	>	break;
237	>
238	>	case INT:
239	>	return current_component->assignInt( the_event->evt.asmt.lhs,
240	>	the_event->evt.asmt.rhs.ival,
241	>	&(the_event->err_msg));
242	>	break;
243	>
244	>	default:
245	>	the_event->err_msg = strdup( "Globals error. Invalid component"
246	>	" assignment type" );
247	>	return 0;
248	>	break;
249	>	}
250	>	return 0;
251	>	}
252	>
253	>	int Globals::componentEnd( event* the_event ){
254	>
255	>	the_event->err_msg = current_component->checkMe();
256	>	if( the_event->err_msg != NULL ) return 0;
257	>
258	>	return 1;
259	>	}
260	>
261	>	int Globals::newZconstraint( event* the_event ){
262	>
263	>
264	>	int index = the_event->evt.blk_index;
265	>	char err[200];
266	>	current_zConstraint = new ZconStamp( index );
267	>
268	>	if( haveNZconstraints() && index < getNZconstraints() )
269	>	zConstraints[index] = current_zConstraint;
270	>	else{
271	>	if( haveNZconstraints() ){
272	>	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
273	>	index );
274	>	the_event->err_msg = strdup( err );
275	>	return 0;
276	>	}
277	>	else{
278	>	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
279	>	" not given before"
280	>	" first zConstraint declaration." );
281	>	return 0;
282	>	}
283	>	}
284	>
285	>	return 1;
286	>	}
287	>
288	>
289	>
290	>	int Globals::zConstraintAssign( event* the_event ){
291	>
292	>	switch( the_event->evt.asmt.asmt_type ){
293	>
294	>	case STRING:
295	>	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
296	>	the_event->evt.asmt.rhs.sval,
297	>	&(the_event->err_msg));
298	>	break;
299	>
300	>	case DOUBLE:
301	>	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
302	>	the_event->evt.asmt.rhs.dval,
303	>	&(the_event->err_msg));
304	>	break;
305	>
306	>	case INT:
307	>	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
308	>	the_event->evt.asmt.rhs.ival,
309	>	&(the_event->err_msg));
310	>	break;
311	>
312	>	default:
313	>	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
314	>	" assignment type" );
315	>	return 0;
316	>	break;
317	>	}
318	>	return 0;
319	>	}
320	>
321	>	int Globals::zConstraintEnd( event* the_event ){
322	>
323	>	the_event->err_msg = current_zConstraint->checkMe();
324	>	if( the_event->err_msg != NULL ) return 0;
325	>
326	>	return 1;
327	>	}
328	>
329	>	char* Globals::checkMe( void ){
330	>
331	>
332	>	std::string err("The following required keywords are missing:\n");
333	>	short int have_err = 0;
334	>
335	>	ParamMap::iterator i;
336	>	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
337	>	if (!i->second->isOptional() && i->second->empty()) {
338	>	err +=  i->second->getKeyword() + "\n";
339	>	}
340	>	}
341	>
342	>	CheckParameter(ForceField, isNotEmpty());
343	>	CheckParameter(NComponents,isPositive());
344	>	CheckParameter(TargetTemp, isPositive());
345	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
346	>	CheckParameter(Dt, isPositive());
347	>	CheckParameter(RunTime, isPositive());
348	>	CheckParameter(InitialConfig, isNotEmpty());
349	>	CheckParameter(FinalConfig, isNotEmpty());
350	>	CheckParameter(NMol, isPositive());
351	>	CheckParameter(Density, isPositive());
352	>	CheckParameter(Box, isPositive());
353	>	CheckParameter(BoxX, isPositive());
354	>	CheckParameter(BoxY, isPositive());
355	>	CheckParameter(BoxZ, isPositive());
356	>	CheckParameter(SampleTime, isNonNegative());
357	>	CheckParameter(ResetTime, isNonNegative());
358	>	CheckParameter(StatusTime, isNonNegative());
359	>	CheckParameter(CutoffRadius, isPositive());
360	>	CheckParameter(SwitchingRadius, isNonNegative());
361	>	CheckParameter(Dielectric, isPositive());
362	>	CheckParameter(ThermalTime,  isNonNegative());
363	>	CheckParameter(TargetPressure,  isPositive());
364	>	CheckParameter(TauThermostat, isPositive());
365	>	CheckParameter(TauBarostat, isPositive());
366	>	CheckParameter(ZconsTime, isPositive());
367	>	CheckParameter(NZconstraints, isPositive());
368	>	CheckParameter(ZconsTol, isPositive());
369	>	//CheckParameter(ZconsForcePolicy,);
370	>	CheckParameter(Seed, isPositive());
371	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
372	>	CheckParameter(MinimizerMaxIter, isPositive());
373	>	CheckParameter(MinimizerWriteFrq, isPositive());
374	>	CheckParameter(MinimizerStepSize, isPositive());
375	>	CheckParameter(MinimizerFTol, isPositive());
376	>	CheckParameter(MinimizerGTol, isPositive());
377	>	CheckParameter(MinimizerLSTol, isPositive());
378	>	CheckParameter(MinimizerLSMaxIter, isPositive());
379	>	CheckParameter(ZconsGap, isPositive());
380	>	CheckParameter(ZconsFixtime, isPositive());
381	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
382	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
383	>	CheckParameter(ForceFieldVariant, isNotEmpty());
384	>	CheckParameter(ForceFieldFileName, isNotEmpty());
385	>	CheckParameter(ThermIntDistSpringConst, isPositive());
386	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
387	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
388	>	CheckParameter(SurfaceTension, isPositive());
389	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
390	>	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
391	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
392	>	CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || 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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