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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 2297 by chrisfen, Thu Sep 15 00:14:35 2005 UTC vs.
Revision 2373 by tim, Mon Oct 17 03:06:29 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_USERF             24
87	<	#define G_TARGETPRESSURE    25
88	<	#define G_TAUTHERMOSTAT     26
89	<	#define G_TAUBAROSTAT       27
90	<	#define G_ZCONSTIME         28
91	<	#define G_NZCONSTRAINTS     29
92	<	#define G_ZCONSTOL          30
93	<	#define G_ZCONSFORCEPOLICY  31
94	<	#define G_SEED              32
95	<	#define G_RESETTIME         33
96	<	#define G_USEINITTIME       34
97	<	#define G_USEINIT_XS_STATE  35
98	<	#define G_ORTHOBOXTOLERANCE 36
99	<	#define G_MINIMIZER         37
100	<	#define G_MIN_MAXITER       38
101	<	#define G_MIN_WRITEFRQ      39
102	<	#define G_MIN_STEPSIZE      40
103	<	#define G_MIN_FTOL          41
104	<	#define G_MIN_GTOL          42
105	<	#define G_MIN_LSTOL         43
106	<	#define G_MIN_LSMAXITER     44
107	<	#define G_ZCONSGAP          45
108	<	#define G_ZCONSFIXTIME      46
109	<	#define G_ZCONSUSINGSMD     47
110	<	#define G_USE_SOLID_THERM_INT     48
111	<	#define G_USE_LIQUID_THERM_INT    49
112	<	#define G_THERM_INT_LAMBDA  50
113	<	#define G_THERM_INT_K       51
114	<	#define G_FORCEFIELD_VARIANT 52
115	<	#define G_FORCEFIELD_FILENAME 53
116	<	#define G_THERM_INT_DIST_SPRING  54
117	<	#define G_THERM_INT_THETA_SPRING 55
118	<	#define G_THERM_INT_OMEGA_SPRING 56
119	<	#define G_SURFACETENSION 57
120	<	#define G_PRINTPRESSURETENSOR   58
121	<	#define G_COULOMBIC_CORRECTION  59
122	<	#define G_DAMPING_ALPHA     60
123	<	#define G_CUTOFFPOLICY      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("useReactionField", G_USERF));
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("coulombicCorrection", G_COULOMBIC_CORRECTION));
201	<	command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
202	<	command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
203	<
204	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
205	<	usePBC = 1; //default  periodic boundry conditions to on
206	<	useRF  = 0;
207	<	useInitTime = 0; // default to pull init time from the init file
208	<	useInitXSstate = 0; // default to pull the extended state from the init file
209	<	orthoBoxTolerance = 1E-6;
210	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
211	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
212	<	dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
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_coulombic_correction = 0;
268	<	have_damping_alpha = 0;
269	<	have_cutoff_policy = 0;
270	<	}
271	<
272	<	int Globals::newComponent( event* the_event ){
273	<
274	<	current_component = new Component;
275	<	int index = the_event->evt.blk_index;
276	<	char err[200];
277	<
278	<	if( have_n_components && index < n_components )
279	<	components[index] = current_component;
280	<	else{
281	<	if( have_n_components ){
282	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
283	<	index );
284	<	the_event->err_msg = strdup( err );
285	<	return 0;
286	<	}
287	<	else{
288	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
289	<	" first component declaration." );
290	<	return 0;
291	<	}
292	<	}
293	<
294	<	return 1;
295	<	}
296	<
297	<
298	<
299	<	int Globals::componentAssign( event* the_event ){
300	<
301	<	switch( the_event->evt.asmt.asmt_type ){
302	<
303	<	case STRING:
304	<	return current_component->assignString( the_event->evt.asmt.lhs,
305	<	the_event->evt.asmt.rhs.sval,
306	<	&(the_event->err_msg));
307	<	break;
308	<
309	<	case DOUBLE:
310	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
311	<	the_event->evt.asmt.rhs.dval,
312	<	&(the_event->err_msg));
313	<	break;
314	<
315	<	case INT:
316	<	return current_component->assignInt( the_event->evt.asmt.lhs,
317	<	the_event->evt.asmt.rhs.ival,
318	<	&(the_event->err_msg));
319	<	break;
320	<
321	<	default:
322	<	the_event->err_msg = strdup( "Globals error. Invalid component"
323	<	" assignment type" );
324	<	return 0;
325	<	break;
326	<	}
327	<	return 0;
328	<	}
329	<
330	<	int Globals::componentEnd( event* the_event ){
331	<
332	<	the_event->err_msg = current_component->checkMe();
333	<	if( the_event->err_msg != NULL ) return 0;
334	<
335	<	return 1;
336	<	}
337	<
338	<	int Globals::newZconstraint( event* the_event ){
339	<
340	<
341	<	int index = the_event->evt.blk_index;
342	<	char err[200];
343	<	current_zConstraint = new ZconStamp( index );
344	<
345	<	have_zConstraints = 1;
346	<
347	<	if( have_n_zConstraints && index < n_zConstraints )
348	<	zConstraints[index] = current_zConstraint;
349	<	else{
350	<	if( have_n_zConstraints ){
351	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
352	<	index );
353	<	the_event->err_msg = strdup( err );
354	<	return 0;
355	<	}
356	<	else{
357	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
358	<	" not given before"
359	<	" first zConstraint declaration." );
360	<	return 0;
361	<	}
362	<	}
363	<
364	<	return 1;
365	<	}
366	<
367	<
368	<
369	<	int Globals::zConstraintAssign( event* the_event ){
370	<
371	<	switch( the_event->evt.asmt.asmt_type ){
372	<
373	<	case STRING:
374	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
375	<	the_event->evt.asmt.rhs.sval,
376	<	&(the_event->err_msg));
377	<	break;
378	<
379	<	case DOUBLE:
380	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
381	<	the_event->evt.asmt.rhs.dval,
382	<	&(the_event->err_msg));
383	<	break;
384	<
385	<	case INT:
386	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
387	<	the_event->evt.asmt.rhs.ival,
388	<	&(the_event->err_msg));
389	<	break;
390	<
391	<	default:
392	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
393	<	" assignment type" );
394	<	return 0;
395	<	break;
396	<	}
397	<	return 0;
398	<	}
399	<
400	<	int Globals::zConstraintEnd( event* the_event ){
401	<
402	<	the_event->err_msg = current_zConstraint->checkMe();
403	<	if( the_event->err_msg != NULL ) return 0;
404	<
405	<	return 1;
406	<	}
407	<
408	<	int Globals::globalAssign( event* the_event ){
409	<
410	<	int key;
411	<	int token;
412	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
413	<	char* lhs = the_event->evt.asmt.lhs;
414	<	char err[300];
415	<
416	<	token = 0;
417	<
418	<	CommandMapType::iterator iter;
419	<	std::string keyword(lhs);
420	<	iter = command_table.find(keyword);
421	<	if (iter != command_table.end()) {
422	<	token = iter->second;
423	<	}
424	<
425	<	if( token ){
426	<
427	<	switch( token ){
428	<
429	<	case G_FORCEFIELD:
430	<	if( the_type == STRING ){
431	<	strcpy( force_field, the_event->evt.asmt.rhs.sval );
432	<	have_force_field = 1;
433	<	return 1;
434	<	}
435	<
436	<	the_event->err_msg =
437	<	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
438	<	return 0;
439	<	break;
440	<
441	<	case G_NCOMPONENTS:
442	<	if( the_type == STRING ){
443	<	the_event->err_msg =
444	<	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
445	<	return 0;
446	<	}
447	<
448	<	else if( the_type == DOUBLE ){
449	<	n_components = (int)the_event->evt.asmt.rhs.dval;
450	<	components = new Component*[n_components];
451	<	have_n_components = 1;
452	<	return 1;
453	<	}
454	<
455	<	else{
456	<	n_components = the_event->evt.asmt.rhs.ival;
457	<	components = new Component*[n_components];
458	<	have_n_components = 1;
459	<	return 1;
460	<	}
461	<	break;
462	<
463	<	case G_NZCONSTRAINTS:
464	<	if( the_type == STRING ){
465	<	the_event->err_msg =
466	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
467	<	return 0;
468	<	}
469	<
470	<	else if( the_type == DOUBLE ){
471	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
472	<	zConstraints = new ZconStamp*[n_zConstraints];
473	<	have_n_zConstraints = 1;
474	<	return 1;
475	<	}
476	<
477	<	else{
478	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
479	<	zConstraints = new ZconStamp*[n_zConstraints];
480	<	have_n_zConstraints = 1;
481	<	return 1;
482	<	}
483	<	break;
484	<
485	<	case G_TARGETTEMP:
486	<	switch( the_type ){
487	<
488	<	case STRING:
489	<	the_event->err_msg =
490	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
491	<	return 0;
492	<	break;
493	<
494	<	case DOUBLE:
495	<	target_temp = the_event->evt.asmt.rhs.dval;
496	<	have_target_temp = 1;
497	<	return 1;
498	<	break;
499	<
500	<	case INT:
501	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
502	<	have_target_temp = 1;
503	<	return 1;
504	<	break;
505	<
506	<	default:
507	<	the_event->err_msg =
508	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
509	<	return 0;
510	<	break;
511	<	}
512	<	break;
513	<
514	<	case G_ORTHOBOXTOLERANCE:
515	<	switch( the_type ){
516	<
517	<	case STRING:
518	<	the_event->err_msg =
519	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
520	<	return 0;
521	<	break;
522	<
523	<	case DOUBLE:
524	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
525	<	have_target_temp = 1;
526	<	return 1;
527	<	break;
528	<
529	<	case INT:
530	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
531	<	have_target_temp = 1;
532	<	return 1;
533	<	break;
534	<
535	<	default:
536	<	the_event->err_msg =
537	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
538	<	return 0;
539	<	break;
540	<	}
541	<	break;
542	<
543	<	case G_ENSEMBLE:
544	<	if( the_type == STRING ){
545	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
546	<	have_ensemble = 1;
547	<	return 1;
548	<	}
549	<
550	<	the_event->err_msg =
551	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
552	<	return 0;
553	<	break;
554	<
555	<	case G_MIXINGRULE:
556	<	if( the_type == STRING ){
557	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
558	<	return 1;
559	<	}
560	<
561	<	the_event->err_msg =
562	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
563	<	return 0;
564	<	break;
565	<
566	<	case G_DT:
567	<	switch( the_type ){
568	<
569	<	case STRING:
570	<	the_event->err_msg =
571	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
572	<	return 0;
573	<	break;
574	<
575	<	case DOUBLE:
576	<	dt = the_event->evt.asmt.rhs.dval;
577	<	have_dt = 1;
578	<	return 1;
579	<	break;
580	<
581	<	case INT:
582	<	dt = (double)the_event->evt.asmt.rhs.ival;
583	<	have_dt = 1;
584	<	return 1;
585	<	break;
586	<
587	<	default:
588	<	the_event->err_msg =
589	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
590	<	return 0;
591	<	break;
592	<	}
593	<	break;
594	<
595	<	case G_RUNTIME:
596	<	switch( the_type ){
597	<
598	<	case STRING:
599	<	the_event->err_msg =
600	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
601	<	return 0;
602	<	break;
603	<
604	<	case DOUBLE:
605	<	run_time = the_event->evt.asmt.rhs.dval;
606	<	have_run_time = 1;
607	<	return 1;
608	<	break;
609	<
610	<	case INT:
611	<	run_time = (double)the_event->evt.asmt.rhs.ival;
612	<	have_run_time = 1;
613	<	return 1;
614	<	break;
615	<
616	<	default:
617	<	the_event->err_msg =
618	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
619	<	return 0;
620	<	break;
621	<	}
622	<	break;
623	<
624	<	case G_INITIALCONFIG:
625	<	if( the_type == STRING ){
626	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
627	<	have_initial_config = 1;
628	<	return 1;
629	<	}
630	<
631	<	the_event->err_msg =
632	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
633	<	return 0;
634	<	break;
635	<
636	<	case G_FINALCONFIG:
637	<	if( the_type == STRING ){
638	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
639	<	have_final_config = 1;
640	<	return 1;
641	<	}
642	<
643	<	the_event->err_msg =
644	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
645	<	return 0;
646	<	break;
647	<
648	<	case G_NMOL:
649	<	switch( the_type ){
650	<
651	<	case STRING:
652	<	the_event->err_msg =
653	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
654	<	return 0;
655	<	break;
656	<
657	<	case DOUBLE:
658	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
659	<	have_n_mol = 1;
660	<	return 1;
661	<	break;
662	<
663	<	case INT:
664	<	n_mol = the_event->evt.asmt.rhs.ival;
665	<	have_n_mol = 1;
666	<	return 1;
667	<	break;
668	<
669	<	default:
670	<	the_event->err_msg =
671	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
672	<	return 0;
673	<	break;
674	<	}
675	<	break;
676	<
677	<	case G_DENSITY:
678	<	switch( the_type ){
679	<
680	<	case STRING:
681	<	the_event->err_msg =
682	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
683	<	return 0;
684	<	break;
685	<
686	<	case DOUBLE:
687	<	density = the_event->evt.asmt.rhs.dval;
688	<	have_density = 1;
689	<	return 1;
690	<	break;
691	<
692	<	case INT:
693	<	density = (double)the_event->evt.asmt.rhs.ival;
694	<	have_density = 1;
695	<	return 1;
696	<	break;
697	<
698	<	default:
699	<	the_event->err_msg =
700	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
701	<	return 0;
702	<	break;
703	<	}
704	<	break;
705	<
706	<	case G_BOX:
707	<	switch( the_type ){
708	<
709	<	case STRING:
710	<	the_event->err_msg =
711	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
712	<	return 0;
713	<	break;
714	<
715	<	case DOUBLE:
716	<	box = the_event->evt.asmt.rhs.dval;
717	<	have_box = 1;
718	<	return 1;
719	<	break;
720	<
721	<	case INT:
722	<	box = (double)the_event->evt.asmt.rhs.ival;
723	<	have_box = 1;
724	<	return 1;
725	<	break;
726	<
727	<	default:
728	<	the_event->err_msg =
729	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
730	<	return 0;
731	<	break;
732	<	}
733	<	break;
734	<
735	<	case G_BOXX:
736	<	switch( the_type ){
737	<
738	<	case STRING:
739	<	the_event->err_msg =
740	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
741	<	return 0;
742	<	break;
743	<
744	<	case DOUBLE:
745	<	box_x = the_event->evt.asmt.rhs.dval;
746	<	have_box_x = 1;
747	<	return 1;
748	<	break;
749	<
750	<	case INT:
751	<	box_x = (double)the_event->evt.asmt.rhs.ival;
752	<	have_box_x = 1;
753	<	return 1;
754	<	break;
755	<
756	<	default:
757	<	the_event->err_msg =
758	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
759	<	return 0;
760	<	break;
761	<	}
762	<	break;
763	<
764	<	case G_BOXY:
765	<	switch( the_type ){
766	<
767	<	case STRING:
768	<	the_event->err_msg =
769	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
770	<	return 0;
771	<	break;
772	<
773	<	case DOUBLE:
774	<	box_y = the_event->evt.asmt.rhs.dval;
775	<	have_box_y = 1;
776	<	return 1;
777	<	break;
778	<
779	<	case INT:
780	<	box_y = (double)the_event->evt.asmt.rhs.ival;
781	<	have_box_y = 1;
782	<	return 1;
783	<	break;
784	<
785	<	default:
786	<	the_event->err_msg =
787	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
788	<	return 0;
789	<	break;
790	<	}
791	<	break;
792	<
793	<	case G_BOXZ:
794	<	switch( the_type ){
795	<
796	<	case STRING:
797	<	the_event->err_msg =
798	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
799	<	return 0;
800	<	break;
801	<
802	<	case DOUBLE:
803	<	box_z = the_event->evt.asmt.rhs.dval;
804	<	have_box_z = 1;
805	<	return 1;
806	<	break;
807	<
808	<	case INT:
809	<	box_z = (double)the_event->evt.asmt.rhs.ival;
810	<	have_box_z = 1;
811	<	return 1;
812	<	break;
813	<
814	<	default:
815	<	the_event->err_msg =
816	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
817	<	return 0;
818	<	break;
819	<	}
820	<	break;
821	<
822	<	case G_SAMPLETIME:
823	<	switch( the_type ){
824	<
825	<	case STRING:
826	<	the_event->err_msg =
827	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
828	<	return 0;
829	<	break;
830	<
831	<	case DOUBLE:
832	<	sample_time = the_event->evt.asmt.rhs.dval;
833	<	have_sample_time = 1;
834	<	return 1;
835	<	break;
836	<
837	<	case INT:
838	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
839	<	have_sample_time = 1;
840	<	return 1;
841	<	break;
842	<
843	<	default:
844	<	the_event->err_msg =
845	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
846	<	return 0;
847	<	break;
848	<	}
849	<	break;
850	<
851	<	case G_STATUSTIME:
852	<	switch( the_type ){
853	<
854	<	case STRING:
855	<	the_event->err_msg =
856	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
857	<	return 0;
858	<	break;
859	<
860	<	case DOUBLE:
861	<	status_time = the_event->evt.asmt.rhs.dval;
862	<	have_status_time = 1;
863	<	return 1;
864	<	break;
865	<
866	<	case INT:
867	<	status_time = (double)the_event->evt.asmt.rhs.ival;
868	<	have_status_time = 1;
869	<	return 1;
870	<	break;
871	<
872	<	default:
873	<	the_event->err_msg =
874	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
875	<	return 0;
876	<	break;
877	<	}
878	<	break;
879	<
880	<	case G_RESETTIME:
881	<	switch( the_type ){
882	<
883	<	case STRING:
884	<	the_event->err_msg =
885	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
886	<	return 0;
887	<	break;
888	<
889	<	case DOUBLE:
890	<	resetTime = the_event->evt.asmt.rhs.dval;
891	<	have_reset_time = 1;
892	<	return 1;
893	<	break;
894	<
895	<	case INT:
896	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
897	<	have_reset_time = 1;
898	<	return 1;
899	<	break;
900	<
901	<	default:
902	<	the_event->err_msg =
903	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
904	<	return 0;
905	<	break;
906	<	}
907	<	break;
908	<
909	<	case G_THERMALTIME:
910	<	switch( the_type ){
911	<
912	<	case STRING:
913	<	the_event->err_msg =
914	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
915	<	return 0;
916	<	break;
917	<
918	<	case DOUBLE:
919	<	thermal_time = the_event->evt.asmt.rhs.dval;
920	<	have_thermal_time = 1;
921	<	return 1;
922	<	break;
923	<
924	<	case INT:
925	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
926	<	have_thermal_time = 1;
927	<	return 1;
928	<	break;
929	<
930	<	default:
931	<	the_event->err_msg =
932	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
933	<	return 0;
934	<	break;
935	<	}
936	<	break;
937	<
938	<	case G_RCUT:
939	<	switch( the_type ){
940	<
941	<	case STRING:
942	<	the_event->err_msg =
943	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
944	<	return 0;
945	<	break;
946	<
947	<	case DOUBLE:
948	<	rcut = the_event->evt.asmt.rhs.dval;
949	<	have_rcut = 1;
950	<	return 1;
951	<	break;
952	<
953	<	case INT:
954	<	rcut = (double)the_event->evt.asmt.rhs.ival;
955	<	have_rcut = 1;
956	<	return 1;
957	<	break;
958	<
959	<	default:
960	<	the_event->err_msg =
961	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
962	<	return 0;
963	<	break;
964	<	}
965	<	break;
966	<
967	<	case G_RSW:
968	<	switch( the_type ){
969	<
970	<	case STRING:
971	<	the_event->err_msg =
972	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
973	<	return 0;
974	<	break;
975	<
976	<	case DOUBLE:
977	<	rsw = the_event->evt.asmt.rhs.dval;
978	<	have_rsw = 1;
979	<	return 1;
980	<	break;
981	<
982	<	case INT:
983	<	rsw = (double)the_event->evt.asmt.rhs.ival;
984	<	have_rsw = 1;
985	<	return 1;
986	<	break;
987	<
988	<	default:
989	<	the_event->err_msg =
990	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
991	<	return 0;
992	<	break;
993	<	}
994	<	break;
995	<
996	<	case G_DIELECTRIC:
997	<	switch( the_type ){
998	<
999	<	case STRING:
1000	<	the_event->err_msg =
1001	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
1002	<	return 0;
1003	<	break;
1004	<
1005	<	case DOUBLE:
1006	<	dielectric = the_event->evt.asmt.rhs.dval;
1007	<	have_dielectric = 1;
1008	<	return 1;
1009	<	break;
1010	<
1011	<	case INT:
1012	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1013	<	have_dielectric = 1;
1014	<	return 1;
1015	<	break;
1016	<
1017	<	default:
1018	<	the_event->err_msg =
1019	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1020	<	return 0;
1021	<	break;
1022	<	}
1023	<	break;
1024	<
1025	<	case G_TEMPSET:
1026	<	if( the_type == STRING ){
1027	<
1028	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1029	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1030	<	else{
1031	<	the_event->err_msg =
1032	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1033	<	return 0;
1034	<	}
1035	<	have_tempSet = 1;
1036	<	return 1;
1037	<	}
1038	<
1039	<	the_event->err_msg =
1040	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1041	<	return 0;
1042	<	break;
1043	<
1044	<	case G_USEINITTIME:
1045	<	if( the_type == STRING ){
1046	<
1047	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1048	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1049	<	else{
1050	<	the_event->err_msg =
1051	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1052	<	return 0;
1053	<	}
1054	<	return 1;
1055	<	}
1056	<
1057	<	the_event->err_msg =
1058	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1059	<	return 0;
1060	<	break;
1061	<
1062	<	case G_USEINIT_XS_STATE:
1063	<	if( the_type == STRING ){
1064	<
1065	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1066	<	useInitXSstate = 1;
1067	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1068	<	useInitXSstate = 0;
1069	<	else{
1070	<	the_event->err_msg =
1071	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1072	<	return 0;
1073	<	}
1074	<	return 1;
1075	<	}
1076	<
1077	<	the_event->err_msg =
1078	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1079	<	return 0;
1080	<	break;
1081	<
1082	<	case G_USEPBC:
1083	<	if( the_type == STRING ){
1084	<
1085	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1086	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1087	<	else{
1088	<	the_event->err_msg =
1089	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1090	<	return 0;
1091	<	}
1092	<	return 1;
1093	<	}
1094	<
1095	<	the_event->err_msg =
1096	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1097	<	return 0;
1098	<	break;
1099	<
1100	<	case G_USERF:
1101	<	if( the_type == STRING ){
1102	<
1103	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1104	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1105	<	else{
1106	<	the_event->err_msg =
1107	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1108	<	return 0;
1109	<	}
1110	<	return 1;
1111	<	}
1112	<
1113	<	the_event->err_msg =
1114	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1115	<	return 0;
1116	<	break;
1117	<
1118	<	case G_TARGETPRESSURE:
1119	<	switch( the_type ){
1120	<
1121	<	case STRING:
1122	<	the_event->err_msg =
1123	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1124	<	return 0;
1125	<	break;
1126	<
1127	<	case DOUBLE:
1128	<	target_pressure = the_event->evt.asmt.rhs.dval;
1129	<	have_target_pressure = 1;
1130	<	return 1;
1131	<	break;
1132	<
1133	<	case INT:
1134	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1135	<	have_target_pressure = 1;
1136	<	return 1;
1137	<	break;
1138	<
1139	<	default:
1140	<	the_event->err_msg =
1141	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1142	<	return 0;
1143	<	break;
1144	<	}
1145	<	break;
1146	<
1147	<	case G_TAUTHERMOSTAT:
1148	<	switch( the_type ){
1149	<
1150	<	case STRING:
1151	<	the_event->err_msg =
1152	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1153	<	return 0;
1154	<	break;
1155	<
1156	<	case DOUBLE:
1157	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1158	<	have_tau_thermostat = 1;
1159	<	return 1;
1160	<	break;
1161	<
1162	<	case INT:
1163	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1164	<	have_tau_thermostat = 1;
1165	<	return 1;
1166	<	break;
1167	<
1168	<	default:
1169	<	the_event->err_msg =
1170	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1171	<	return 0;
1172	<	break;
1173	<	}
1174	<	break;
1175	<
1176	<	case G_TAUBAROSTAT:
1177	<	switch( the_type ){
1178	<
1179	<	case STRING:
1180	<	the_event->err_msg =
1181	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1182	<	return 0;
1183	<	break;
1184	<
1185	<	case DOUBLE:
1186	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1187	<	have_tau_barostat = 1;
1188	<	return 1;
1189	<	break;
1190	<
1191	<	case INT:
1192	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1193	<	have_tau_barostat = 1;
1194	<	return 1;
1195	<	break;
1196	<
1197	<	default:
1198	<	the_event->err_msg =
1199	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1200	<	return 0;
1201	<	break;
1202	<	}
1203	<	break;
1204	<
1205	<	case G_ZCONSTIME:
1206	<	switch( the_type ){
1207	<
1208	<	case STRING:
1209	<	the_event->err_msg =
1210	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1211	<	return 0;
1212	<	break;
1213	<
1214	<	case DOUBLE:
1215	<	zcons_time = the_event->evt.asmt.rhs.dval;
1216	<	have_zcons_time = 1;
1217	<	return 1;
1218	<	break;
1219	<
1220	<	case INT:
1221	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1222	<	have_zcons_time = 1;
1223	<	return 1;
1224	<	break;
1225	<
1226	<	default:
1227	<	the_event->err_msg =
1228	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1229	<	return 0;
1230	<	break;
1231	<	}
1232	<	break;
1233	<
1234	<	case G_ZCONSTOL:
1235	<	switch( the_type ){
1236	<
1237	<	case STRING:
1238	<	the_event->err_msg =
1239	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1240	<	return 0;
1241	<	break;
1242	<
1243	<	case DOUBLE:
1244	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1245	<	have_zcons_tol = 1;
1246	<	return 1;
1247	<	break;
1248	<
1249	<	case INT:
1250	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1251	<	have_zcons_tol = 1;
1252	<	return 1;
1253	<	break;
1254	<
1255	<	default:
1256	<	the_event->err_msg =
1257	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1258	<	return 0;
1259	<	break;
1260	<	}
1261	<	break;
1262	<
1263	<	case G_ZCONSFORCEPOLICY:
1264	<	switch( the_type ){
1265	<
1266	<	case STRING:
1267	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1268	<
1269	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1270	<	{
1271	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1272	<	}
1273	<	have_zcons_force_policy = 1;
1274	<	return 1;
1275	<	break;
1276	<
1277	<	case DOUBLE:
1278	<	the_event->err_msg =
1279	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1280	<	return 0;
1281	<	break;
1282	<
1283	<	case INT:
1284	<	the_event->err_msg =
1285	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1286	<	return 0;
1287	<	break;
1288	<
1289	<	default:
1290	<	the_event->err_msg =
1291	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1292	<	return 0;
1293	<	break;
1294	<	}
1295	<	break;
1296	<
1297	<	case G_ZCONSGAP:
1298	<	switch( the_type ){
1299	<
1300	<	case STRING:
1301	<	the_event->err_msg =
1302	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1303	<	return 0;
1304	<	break;
1305	<
1306	<	case DOUBLE:
1307	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1308	<	have_zcons_gap= 1;
1309	<	return 1;
1310	<	break;
1311	<
1312	<	case INT:
1313	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1314	<	have_zcons_gap= 1;
1315	<	return 1;
1316	<	break;
1317	<
1318	<	default:
1319	<	the_event->err_msg =
1320	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1321	<	return 0;
1322	<	break;
1323	<	}
1324	<	break;
1325	<
1326	<	case G_ZCONSFIXTIME:
1327	<	switch( the_type ){
1328	<
1329	<	case STRING:
1330	<	the_event->err_msg =
1331	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1332	<	return 0;
1333	<	break;
1334	<
1335	<	case DOUBLE:
1336	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1337	<	have_zcons_fixtime= 1;
1338	<	return 1;
1339	<	break;
1340	<
1341	<	case INT:
1342	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1343	<	have_zcons_fixtime= 1;
1344	<	return 1;
1345	<	break;
1346	<
1347	<	default:
1348	<	the_event->err_msg =
1349	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1350	<	return 0;
1351	<	break;
1352	<	}
1353	<	break;
1354	<
1355	<	case G_ZCONSUSINGSMD:
1356	<	switch( the_type ){
1357	<
1358	<	case STRING:
1359	<	the_event->err_msg =
1360	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1361	<	return 0;
1362	<	break;
1363	<
1364	<	case DOUBLE:
1365	<	the_event->err_msg =
1366	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1367	<	return 0;
1368	<	break;
1369	<
1370	<	case INT:
1371	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1372	<	have_zcons_using_smd= 1;
1373	<	return 1;
1374	<	break;
1375	<
1376	<	default:
1377	<	the_event->err_msg =
1378	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1379	<	return 0;
1380	<	break;
1381	<	}
1382	<	break;
1383	<
1384	<	case G_MINIMIZER:
1385	<	switch( the_type ){
1386	<
1387	<	case STRING:
1388	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1389	<
1390	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1391	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1392	<	}
1393	<	have_minimizer= 1;
1394	<	return 1;
1395	<	break;
1396	<
1397	<	case DOUBLE:
1398	<	the_event->err_msg =
1399	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1400	<	return 0;
1401	<	break;
1402	<
1403	<	case INT:
1404	<	the_event->err_msg =
1405	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1406	<	return 0;
1407	<	break;
1408	<
1409	<	default:
1410	<	the_event->err_msg =
1411	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1412	<	return 0;
1413	<	break;
1414	<	}
1415	<	break;
1416	<
1417	<	case G_MIN_MAXITER:
1418	<	switch( the_type ){
1419	<
1420	<	case STRING:
1421	<	the_event->err_msg =
1422	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1423	<	return 1;
1424	<	break;
1425	<
1426	<	case DOUBLE:
1427	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1428	<	have_minimizer_maxiteration = 1;
1429	<	return 1;
1430	<	break;
1431	<
1432	<	case INT:
1433	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1434	<	have_minimizer_maxiteration = 1;
1435	<	return 1;
1436	<	break;
1437	<
1438	<	default:
1439	<	the_event->err_msg =
1440	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1441	<	return 0;
1442	<	break;
1443	<	}
1444	<	break;
1445	<
1446	<	case G_MIN_WRITEFRQ:
1447	<	switch( the_type ){
1448	<
1449	<	case STRING:
1450	<	the_event->err_msg =
1451	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1452	<	return 1;
1453	<	break;
1454	<
1455	<	case DOUBLE:
1456	<	the_event->err_msg =
1457	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1458	<	return 1;
1459	<	break;
1460	<
1461	<	case INT:
1462	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1463	<	have_minimizer_writefrq = 1;
1464	<	return 1;
1465	<	break;
1466	<
1467	<	default:
1468	<	the_event->err_msg =
1469	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1470	<	return 0;
1471	<	break;
1472	<	}
1473	<	break;
1474	<
1475	<	case G_MIN_STEPSIZE:
1476	<	switch( the_type ){
1477	<
1478	<	case STRING:
1479	<	the_event->err_msg =
1480	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1481	<	return 1;
1482	<	break;
1483	<
1484	<	case DOUBLE:
1485	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1486	<	have_minimizer_stepsize = 1;
1487	<	return 1;
1488	<	break;
1489	<
1490	<	case INT:
1491	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1492	<	have_minimizer_stepsize = 1;
1493	<	return 1;
1494	<	break;
1495	<
1496	<	default:
1497	<	the_event->err_msg =
1498	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1499	<	return 0;
1500	<	break;
1501	<	}
1502	<	break;
1503	<
1504	<	case G_MIN_FTOL:
1505	<	switch( the_type ){
1506	<
1507	<	case STRING:
1508	<	the_event->err_msg =
1509	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1510	<	return 1;
1511	<	break;
1512	<
1513	<	case DOUBLE:
1514	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1515	<	have_minimizer_ftol = 1;
1516	<	return 1;
1517	<	break;
1518	<
1519	<	case INT:
1520	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1521	<	have_minimizer_ftol = 1;
1522	<	return 1;
1523	<	break;
1524	<
1525	<	default:
1526	<	the_event->err_msg =
1527	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1528	<	return 0;
1529	<	break;
1530	<	}
1531	<	break;
1532	<
1533	<	case G_MIN_GTOL:
1534	<	switch( the_type ){
1535	<
1536	<	case STRING:
1537	<	the_event->err_msg =
1538	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1539	<	return 1;
1540	<	break;
1541	<
1542	<	case DOUBLE:
1543	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1544	<	have_minimizer_gtol = 1;
1545	<	return 1;
1546	<	break;
1547	<
1548	<	case INT:
1549	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1550	<	have_minimizer_gtol = 1;
1551	<	return 1;
1552	<	break;
1553	<
1554	<	default:
1555	<	the_event->err_msg =
1556	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1557	<	return 0;
1558	<	break;
1559	<	}
1560	<	break;
1561	<
1562	<	case G_MIN_LSMAXITER:
1563	<	switch( the_type ){
1564	<
1565	<	case STRING:
1566	<	the_event->err_msg =
1567	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1568	<	return 1;
1569	<	break;
1570	<
1571	<	case DOUBLE:
1572	<	the_event->err_msg =
1573	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1574	<	return 1;
1575	<	break;
1576	<
1577	<	case INT:
1578	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1579	<	have_minimizer_ls_maxiteration = 1;
1580	<	return 1;
1581	<	break;
1582	<
1583	<	default:
1584	<	the_event->err_msg =
1585	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1586	<	return 0;
1587	<	break;
1588	<	}
1589	<	break;
1590	<
1591	<	case G_MIN_LSTOL:
1592	<	switch( the_type ){
1593	<
1594	<	case STRING:
1595	<	the_event->err_msg =
1596	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1597	<	return 1;
1598	<	break;
1599	<
1600	<	case DOUBLE:
1601	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1602	<	have_minimizer_ls_tol = 1;
1603	<	return 1;
1604	<	break;
1605	<
1606	<	case INT:
1607	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1608	<	have_minimizer_ls_tol = 1;
1609	<	return 1;
1610	<	break;
1611	<
1612	<	default:
1613	<	the_event->err_msg =
1614	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1615	<	return 0;
1616	<	break;
1617	<	}
1618	<	break;
1619	<
1620	<	// add more token cases here.
1621	<	case G_SEED:
1622	<	switch( the_type ){
1623	<
1624	<	case STRING:
1625	<	the_event->err_msg =
1626	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1627	<	return 0;
1628	<	return 0;
1629	<	break;
1630	<
1631	<	case DOUBLE:
1632	<	have_seed = 1;
1633	<	seed = (int)the_event->evt.asmt.rhs.dval;
1634	<	return 1;
1635	<	break;
1636	<
1637	<	case INT:
1638	<	have_seed = 1;
1639	<	seed =  the_event->evt.asmt.rhs.ival ;
1640	<	return 1;
1641	<	break;
1642	<
1643	<	default:
1644	<	the_event->err_msg =
1645	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1646	<	return 0;
1647	<	break;
1648	<	}
1649	<	break;
1650	<
1651	<	case G_USE_SOLID_THERM_INT:
1652	<	if( the_type == STRING ){
1653	<
1654	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1655	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1656	<	else{
1657	<	the_event->err_msg =
1658	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1659	<	return 0;
1660	<	}
1661	<	return 1;
1662	<	}
1663	<
1664	<	the_event->err_msg =
1665	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1666	<	return 0;
1667	<	break;
1668	<
1669	<	case G_USE_LIQUID_THERM_INT:
1670	<	if( the_type == STRING ){
1671	<
1672	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1673	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1674	<	else{
1675	<	the_event->err_msg =
1676	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1677	<	return 0;
1678	<	}
1679	<	return 1;
1680	<	}
1681	<
1682	<	the_event->err_msg =
1683	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1684	<	return 0;
1685	<	break;
1686	<
1687	<	case G_THERM_INT_LAMBDA:
1688	<	switch( the_type ){
1689	<
1690	<	case STRING:
1691	<	the_event->err_msg =
1692	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1693	<	return 1;
1694	<	break;
1695	<
1696	<	case DOUBLE:
1697	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1698	<	have_thermodynamic_integration_lambda = 1;
1699	<	return 1;
1700	<	break;
1701	<
1702	<	case INT:
1703	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1704	<	have_thermodynamic_integration_lambda = 1;
1705	<	return 1;
1706	<	break;
1707	<
1708	<	default:
1709	<	the_event->err_msg =
1710	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1711	<	return 0;
1712	<	break;
1713	<	}
1714	<	break;
1715	<
1716	<	case G_THERM_INT_K:
1717	<	switch( the_type ){
1718	<
1719	<	case STRING:
1720	<	the_event->err_msg =
1721	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1722	<	return 1;
1723	<	break;
1724	<
1725	<	case DOUBLE:
1726	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1727	<	have_thermodynamic_integration_k = 1;
1728	<	return 1;
1729	<	break;
1730	<
1731	<	case INT:
1732	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1733	<	have_thermodynamic_integration_k = 1;
1734	<	return 1;
1735	<	break;
1736	<
1737	<	default:
1738	<	the_event->err_msg =
1739	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1740	<	return 0;
1741	<	break;
1742	<	}
1743	<	break;
1744	<
1745	<	case G_FORCEFIELD_VARIANT:
1746	<	if( the_type == STRING ){
1747	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1748	<	have_forcefield_variant = 1;
1749	<	return 1;
1750	<	}
1751	<
1752	<	the_event->err_msg =
1753	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1754	<	return 0;
1755	<	break;
1756	<	// add more token cases here.
1757	<
1758	<	case G_FORCEFIELD_FILENAME:
1759	<	if( the_type == STRING ){
1760	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1761	<	have_forcefield_filename = 1;
1762	<	return 1;
1763	<	}
1764	<
1765	<	the_event->err_msg =
1766	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1767	<	return 0;
1768	<	break;
1769	<
1770	<	case G_THERM_INT_DIST_SPRING:
1771	<	switch( the_type ){
1772	<
1773	<	case STRING:
1774	<	the_event->err_msg =
1775	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1776	<	return 1;
1777	<	break;
1778	<
1779	<	case DOUBLE:
1780	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1781	<	have_dist_spring_constant = 1;
1782	<	return 1;
1783	<	break;
1784	<
1785	<	case INT:
1786	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1787	<	have_dist_spring_constant = 1;
1788	<	return 1;
1789	<	break;
1790	<
1791	<	default:
1792	<	the_event->err_msg =
1793	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1794	<	return 0;
1795	<	break;
1796	<	}
1797	<	break;
1798	<
1799	<	case G_THERM_INT_THETA_SPRING:
1800	<	switch( the_type ){
1801	<
1802	<	case STRING:
1803	<	the_event->err_msg =
1804	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1805	<	return 1;
1806	<	break;
1807	<
1808	<	case DOUBLE:
1809	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1810	<	have_theta_spring_constant = 1;
1811	<	return 1;
1812	<	break;
1813	<
1814	<	case INT:
1815	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1816	<	have_theta_spring_constant = 1;
1817	<	return 1;
1818	<	break;
1819	<
1820	<	default:
1821	<	the_event->err_msg =
1822	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1823	<	return 0;
1824	<	break;
1825	<	}
1826	<	break;
1827	<
1828	<	case G_THERM_INT_OMEGA_SPRING:
1829	<	switch( the_type ){
1830	<
1831	<	case STRING:
1832	<	the_event->err_msg =
1833	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1834	<	return 1;
1835	<	break;
1836	<
1837	<	case DOUBLE:
1838	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1839	<	have_omega_spring_constant = 1;
1840	<	return 1;
1841	<	break;
1842	<
1843	<	case INT:
1844	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1845	<	have_omega_spring_constant = 1;
1846	<	return 1;
1847	<	break;
1848	<
1849	<	default:
1850	<	the_event->err_msg =
1851	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1852	<	return 0;
1853	<	break;
1854	<	}
1855	<	break;
1856	<
1857	<	case G_SURFACETENSION:
1858	<	switch( the_type ){
1859	<
1860	<	case STRING:
1861	<	the_event->err_msg =
1862	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1863	<	return 1;
1864	<	break;
1865	<
1866	<	case DOUBLE:
1867	<	surface_tension= the_event->evt.asmt.rhs.dval;
1868	<	have_surface_tension = 1;
1869	<	return 1;
1870	<	break;
1871	<
1872	<	case INT:
1873	<	surface_tension = (double)the_event->evt.asmt.rhs.dval;
1874	<	have_surface_tension = 1;
1875	<	return 1;
1876	<	break;
1877	<
1878	<	default:
1879	<	the_event->err_msg =
1880	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1881	<	return 0;
1882	<	break;
1883	<	}
1884	<	break;
1885	<
1886	<	case G_PRINTPRESSURETENSOR:
1887	<	if( the_type == STRING ){
1888	<
1889	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1890	<	have_print_pressure_tensor= 1;
1891	<	print_pressure_tensor = 1;
1892	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1893	<	have_print_pressure_tensor= 1;
1894	<	print_pressure_tensor = 0;
1895	<	} else{
1896	<	the_event->err_msg =
1897	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1898	<	return 0;
1899	<	}
1900	<	return 1;
1901	<	}
1902	<
1903	<	the_event->err_msg =
1904	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1905	<	return 0;
1906	<	break;
1907	<
1908	<	case G_COULOMBIC_CORRECTION:
1909	<	switch( the_type ){
1910	<
1911	<	case STRING:
1912	<	strcpy(coulombicCorrection, the_event->evt.asmt.rhs.sval);
1913	<
1914	<	for(int i = 0; coulombicCorrection[i] != '\0'; i++)
1915	<	{
1916	<	coulombicCorrection[i] = toupper(coulombicCorrection[i]);
1917	<	}
1918	<	have_coulombic_correction = 1;
1919	<	return 1;
1920	<	break;
1921	<
1922	<	case DOUBLE:
1923	<	the_event->err_msg =
1924	<	strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" );
1925	<	return 0;
1926	<	break;
1927	<
1928	<	case INT:
1929	<	the_event->err_msg =
1930	<	strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" );
1931	<	return 0;
1932	<	break;
1933	<
1934	<	default:
1935	<	the_event->err_msg =
1936	<	strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection unrecognized.\n" );
1937	<	return 0;
1938	<	break;
1939	<	}
1940	<	break;
1941	<
1942	<	case G_DAMPING_ALPHA:
1943	<	switch( the_type ){
1944	<
1945	<	case STRING:
1946	<	the_event->err_msg =
1947	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1948	<	return 1;
1949	<	break;
1950	<
1951	<	case DOUBLE:
1952	<	dampingAlpha = the_event->evt.asmt.rhs.dval;
1953	<	have_damping_alpha = 1;
1954	<	return 1;
1955	<	break;
1956	<
1957	<	case INT:
1958	<	dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
1959	<	have_damping_alpha = 1;
1960	<	return 1;
1961	<	break;
1962	<
1963	<	default:
1964	<	the_event->err_msg =
1965	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
1966	<	return 0;
1967	<	break;
1968	<	}
1969	<	break;
1970	<
1971	<	case G_CUTOFFPOLICY:
1972	<	switch( the_type ){
1973	<
1974	<	case STRING:
1975	<	strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval);
1976	<
1977	<	for(int i = 0; cutoffPolicy[i] != '\0'; i++)
1978	<	{
1979	<	cutoffPolicy[i] = toupper(cutoffPolicy[i]);
1980	<	}
1981	<	have_cutoff_policy = 1;
1982	<	return 1;
1983	<	break;
1984	<
1985	<	case DOUBLE:
1986	<	the_event->err_msg =
1987	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
1988	<	return 0;
1989	<	break;
1990	<
1991	<	case INT:
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	<	default:
1998	<	the_event->err_msg =
1999	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" );
2000	<	return 0;
2001	<	break;
2002	<	}
2003	<	break;
2004	<
2005	<
2006	<	// add more token cases here.
2007	<	}
2008	<	}
2009	<
2010	<	switch( the_type ){
2011	<
2012	<	case STRING:
2013	<	sprintf( err,
2014	<	"\tUnrecognized assignment:\n"
2015	<	"\t\t-> %s = %s\n",
2016	<	lhs, the_event->evt.asmt.rhs.sval );
2017	<	break;
2018	<
2019	<	case DOUBLE:
2020	<	sprintf( err,
2021	<	"\tUnrecognized assignment:\n"
2022	<	"\t\t-> %s = %lf\n",
2023	<	lhs, the_event->evt.asmt.rhs.dval );
2024	<	break;
2025	<
2026	<	case INT:
2027	<	sprintf( err,
2028	<	"\tUnrecognized assignment:\n"
2029	<	"\t\t-> %s = %d\n",
2030	<	lhs, the_event->evt.asmt.rhs.ival );
2031	<	break;
2032	<
2033	<	default:
2034	<	sprintf( err,
2035	<	"\tUnrecognized assignment:\n"
2036	<	"\t\t-> %s = ?\n",
2037	<	lhs );
2038	<	break;
2039	<	}
2040	<
2041	<	the_event->err_msg = strdup( err );
2042	<	return 0;
2043	<	}
2044	<
2045	<	char* Globals::checkMe( void ){
2046	<
2047	<	char err[300];
2048	<	short int have_err = 0;
2049	<
2050	<	strcpy( err, "The following required keywords are missing:\n" );
2051	<
2052	<	if( !have_force_field ){
2053	<	strcat( err, "\t\t->forceField\n" );
2054	<	have_err= 1;
2055	<	}
2056	<
2057	<	if( !have_n_components ){
2058	<	strcat( err, "\t\t->nComponents\n" );
2059	<	have_err= 1;
2060	<	}
2061	<
2062	<
2063	<	if ( !have_ensemble ) {
2064	<	// I'm not doing MD:
2065	<	if ( !have_minimizer ) {
2066	<	// I'm not doing MD or minimization:
2067	<	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
2068	<	have_err = 1;
2069	<	} else {
2070	<	// I'm a minimizer:
2071	<	}
2072	<	} else {
2073	<	// I *am* doing MD:
2074	<	if( !have_dt ){
2075	<	strcat( err, "\t\t->dt (timestep in fs)\n" );
2076	<	have_err= 1;
2077	<	}
2078	<	if( !have_run_time ){
2079	<	strcat( err, "\t\t->runTime (total run time in fs)\n" );
2080	<	have_err= 1;
2081	<	}
2082	<	}
2083	<
2084	<	if( have_err ) return strdup( err );
2085	<
2086	<	return NULL;
2087	<	}
2088	<
2089	<	int Globals::globalEnd( event* the_event ){
2090	<
2091	<	the_event->err_msg = checkMe();
2092	<	if( the_event->err_msg != NULL ) return 0;
2093	<
2094	<	return 1;
2095	<	}
2096	<
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	>	#define DefineParameter(NAME,KEYWORD)                              \
56	>	NAME.setKeyword(KEYWORD);                  \
57	>	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
58	>
59	>	#define DefineOptionalParameter(NAME,KEYWORD)                              \
60	>	NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
61	>	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
62	>
63	>	#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
64	>	NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
65	>	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
66	>
67	>	#define CheckParameter(NAME, CONSTRAINT)                              \
68	>	if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} }
69	>
70	>	Globals::Globals(){
71	>
72	>	DefineParameter(ForceField, "forceField")
73	>	DefineParameter(NComponents, "nComponents")
74	>
75	>	DefineOptionalParameter(TargetTemp, "targetTemp");
76	>	DefineOptionalParameter(Ensemble, "ensemble");
77	>	DefineOptionalParameter(Dt, "dt");
78	>	DefineOptionalParameter(RunTime, "runTime");
79	>	DefineOptionalParameter(InitialConfig, "initialConfig");
80	>	DefineOptionalParameter(FinalConfig, "finalConfig");
81	>	DefineOptionalParameter(NMol, "nMol");
82	>	DefineOptionalParameter(Density, "density");
83	>	DefineOptionalParameter(Box, "box");
84	>	DefineOptionalParameter(BoxX, "boxX");
85	>	DefineOptionalParameter(BoxY, "boxY");
86	>	DefineOptionalParameter(BoxZ, "boxZ");
87	>	DefineOptionalParameter(SampleTime, "sampleTime");
88	>	DefineOptionalParameter(ResetTime, "resetTime");
89	>	DefineOptionalParameter(StatusTime, "statusTime");
90	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
91	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
92	>	DefineOptionalParameter(Dielectric, "dielectric");
93	>	DefineOptionalParameter(TempSet, "tempSet");
94	>	DefineOptionalParameter(ThermalTime, "thermalTime");
95	>	DefineOptionalParameter(TargetPressure, "targetPressure");
96	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
97	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
98	>	DefineOptionalParameter(ZconsTime, "zconsTime");
99	>	DefineOptionalParameter(NZconstraints, "nZconstraints");
100	>	DefineOptionalParameter(ZconsTol, "zconsTol");
101	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
102	>	DefineOptionalParameter(Seed, "seed");
103	>	DefineOptionalParameter(Minimizer, "minimizer");
104	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
105	>	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
106	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
107	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
108	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
109	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
110	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
111	>	DefineOptionalParameter(ZconsGap, "zconsGap");
112	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
113	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
114	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
115	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
116	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
117	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
118	>	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
119	>	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
120	>	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
121	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
122	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
123	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
124	>	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
125	>	DefineOptionalParameter(StatFileFormat, "statFileFormat");
126	>
127	>	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
128	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
129	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
130	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
131	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
132	>	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
133	>	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
134	>	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
135	>	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
136	>	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
137	>	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
138	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
139	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
140	>
141	>	}
142	>
143	>	int Globals::globalAssign( event* the_event ){
144	>	char errorMessage[65535];
145	>	int key;
146	>	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
147	>	char* lhs = the_event->evt.asmt.lhs;
148	>	std::string keyword(lhs);
149	>
150	>	bool result = false;
151	>
152	>	/**@todo fix memory leak */
153	>	ParamMap::iterator i =parameters_.find(keyword);
154	>	if (i != parameters_.end()) {
155	>	if( the_type == STRING ){
156	>	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
157	>	if (!result ) {
158	>	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);
159	>	the_event->err_msg = strdup(errorMessage);
160	>	}
161	>	} else if( the_type == DOUBLE ){
162	>	result = i->second->setData(the_event->evt.asmt.rhs.dval);
163	>	if (!result )
164	>	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 );
165	>	the_event->err_msg = strdup(errorMessage);
166	>	}
167	>	else if (the_type == INT ){
168	>	result = i->second->setData(the_event->evt.asmt.rhs.ival);
169	>	if (!result )
170	>	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 );
171	>	the_event->err_msg = strdup(errorMessage);
172	>
173	>	} else {
174	>	sprintf(errorMessage,  "Internal error of parser\n");
175	>	the_event->err_msg = strdup(errorMessage);
176	>	}
177	>	} else {
178	>	sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
179	>	the_event->err_msg = strdup(errorMessage);
180	>	}
181	>
182	>	if (keyword == "nComponents" && getNComponents() > 0) {
183	>	components = new Component*[getNComponents()];
184	>	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
185	>	zConstraints = new ZconStamp*[getNZconstraints()];
186	>	}
187	>
188	>	return result;
189	>	}
190	>
191	>	int Globals::newComponent( event* the_event ){
192	>
193	>	current_component = new Component;
194	>	int index = the_event->evt.blk_index;
195	>	char err[200];
196	>
197	>	if( haveNComponents() && index < getNComponents() )
198	>	components[index] = current_component;
199	>	else{
200	>	if( haveNComponents()  ){
201	>	sprintf( err, "meta-data parsing error: %d out of nComponents range",
202	>	index );
203	>	the_event->err_msg = strdup( err );
204	>	return 0;
205	>	}
206	>	else{
207	>	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
208	>	" first component declaration." );
209	>	return 0;
210	>	}
211	>	}
212	>
213	>	return 1;
214	>	}
215	>
216	>
217	>
218	>	int Globals::componentAssign( event* the_event ){
219	>
220	>	switch( the_event->evt.asmt.asmt_type ){
221	>
222	>	case STRING:
223	>	return current_component->assignString( the_event->evt.asmt.lhs,
224	>	the_event->evt.asmt.rhs.sval,
225	>	&(the_event->err_msg));
226	>	break;
227	>
228	>	case DOUBLE:
229	>	return current_component->assignDouble( the_event->evt.asmt.lhs,
230	>	the_event->evt.asmt.rhs.dval,
231	>	&(the_event->err_msg));
232	>	break;
233	>
234	>	case INT:
235	>	return current_component->assignInt( the_event->evt.asmt.lhs,
236	>	the_event->evt.asmt.rhs.ival,
237	>	&(the_event->err_msg));
238	>	break;
239	>
240	>	default:
241	>	the_event->err_msg = strdup( "Globals error. Invalid component"
242	>	" assignment type" );
243	>	return 0;
244	>	break;
245	>	}
246	>	return 0;
247	>	}
248	>
249	>	int Globals::componentEnd( event* the_event ){
250	>
251	>	the_event->err_msg = current_component->checkMe();
252	>	if( the_event->err_msg != NULL ) return 0;
253	>
254	>	return 1;
255	>	}
256	>
257	>	int Globals::newZconstraint( event* the_event ){
258	>
259	>
260	>	int index = the_event->evt.blk_index;
261	>	char err[200];
262	>	current_zConstraint = new ZconStamp( index );
263	>
264	>	if( haveNZconstraints() && index < getNZconstraints() )
265	>	zConstraints[index] = current_zConstraint;
266	>	else{
267	>	if( haveNZconstraints() ){
268	>	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
269	>	index );
270	>	the_event->err_msg = strdup( err );
271	>	return 0;
272	>	}
273	>	else{
274	>	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
275	>	" not given before"
276	>	" first zConstraint declaration." );
277	>	return 0;
278	>	}
279	>	}
280	>
281	>	return 1;
282	>	}
283	>
284	>
285	>
286	>	int Globals::zConstraintAssign( event* the_event ){
287	>
288	>	switch( the_event->evt.asmt.asmt_type ){
289	>
290	>	case STRING:
291	>	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
292	>	the_event->evt.asmt.rhs.sval,
293	>	&(the_event->err_msg));
294	>	break;
295	>
296	>	case DOUBLE:
297	>	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
298	>	the_event->evt.asmt.rhs.dval,
299	>	&(the_event->err_msg));
300	>	break;
301	>
302	>	case INT:
303	>	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
304	>	the_event->evt.asmt.rhs.ival,
305	>	&(the_event->err_msg));
306	>	break;
307	>
308	>	default:
309	>	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
310	>	" assignment type" );
311	>	return 0;
312	>	break;
313	>	}
314	>	return 0;
315	>	}
316	>
317	>	int Globals::zConstraintEnd( event* the_event ){
318	>
319	>	the_event->err_msg = current_zConstraint->checkMe();
320	>	if( the_event->err_msg != NULL ) return 0;
321	>
322	>	return 1;
323	>	}
324	>
325	>	char* Globals::checkMe( void ){
326	>
327	>
328	>	std::string err("The following required keywords are missing:\n");
329	>	short int have_err = 0;
330	>
331	>	ParamMap::iterator i;
332	>	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
333	>	if (!i->second->isOptional() && i->second->empty()) {
334	>	err +=  i->second->getKeyword() + "\n";
335	>	}
336	>	}
337	>
338	>	CheckParameter(ForceField, isNotEmpty());
339	>	CheckParameter(NComponents,isPositive());
340	>	CheckParameter(TargetTemp, isPositive());
341	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
342	>	isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
343	>	isEqualIgnoreCase(std::string("NPTxyz")) );
344	>
345	>	CheckParameter(Dt, isPositive());
346	>	CheckParameter(RunTime, isPositive());
347	>	CheckParameter(InitialConfig, isNotEmpty());
348	>	CheckParameter(FinalConfig, isNotEmpty());
349	>	CheckParameter(NMol, isPositive());
350	>	CheckParameter(Density, isPositive());
351	>	CheckParameter(Box, isPositive());
352	>	CheckParameter(BoxX, isPositive());
353	>	CheckParameter(BoxY, isPositive());
354	>	CheckParameter(BoxZ, isPositive());
355	>	CheckParameter(SampleTime, isNonNegative());
356	>	CheckParameter(ResetTime, isNonNegative());
357	>	CheckParameter(StatusTime, isNonNegative());
358	>	CheckParameter(CutoffRadius, isPositive());
359	>	CheckParameter(SwitchingRadius, isNonNegative());
360	>	CheckParameter(Dielectric, isPositive());
361	>	CheckParameter(ThermalTime,  isNonNegative());
362	>	CheckParameter(TargetPressure,  isPositive());
363	>	CheckParameter(TauThermostat, isPositive());
364	>	CheckParameter(TauBarostat, isPositive());
365	>	CheckParameter(ZconsTime, isPositive());
366	>	CheckParameter(NZconstraints, isPositive());
367	>	CheckParameter(ZconsTol, isPositive());
368	>	//CheckParameter(ZconsForcePolicy,);
369	>	CheckParameter(Seed, isPositive());
370	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
371	>	CheckParameter(MinimizerMaxIter, isPositive());
372	>	CheckParameter(MinimizerWriteFrq, isPositive());
373	>	CheckParameter(MinimizerStepSize, isPositive());
374	>	CheckParameter(MinimizerFTol, isPositive());
375	>	CheckParameter(MinimizerGTol, isPositive());
376	>	CheckParameter(MinimizerLSTol, isPositive());
377	>	CheckParameter(MinimizerLSMaxIter, isPositive());
378	>	CheckParameter(ZconsGap, isPositive());
379	>	CheckParameter(ZconsFixtime, isPositive());
380	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
381	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
382	>	CheckParameter(ForceFieldVariant, isNotEmpty());
383	>	CheckParameter(ForceFieldFileName, isNotEmpty());
384	>	CheckParameter(ThermIntDistSpringConst, isPositive());
385	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
386	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
387	>	CheckParameter(SurfaceTension, isPositive());
388	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
389	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
390	>	//CheckParameter(StatFileFormat,);
391	>	//CheckParameter(MixingRule,);
392	>	CheckParameter(OrthoBoxTolerance, isPositive());
393	>	CheckParameter(ThermIntDistSpringConst, isPositive());
394	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
395	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
396	>	CheckParameter(DampingAlpha,isPositive());
397	>	CheckParameter(SkinThickness, isPositive());
398	>
399	>	//@todo memory leak
400	>	if( have_err )
401	>	return strdup( err.c_str() );
402	>
403	>	return NULL;
404	>
405	>
406	>	}
407	>
408	>	int Globals::globalEnd( event* the_event ){
409	>
410	>	the_event->err_msg = checkMe();
411	>	if( the_event->err_msg != NULL ) return 0;
412	>
413	>	return 1;
414	>	}

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