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root/OpenMD/branches/development/src/io/Globals.cpp

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 603 by chrisfen, Fri Sep 16 16:07:39 2005 UTC vs.
Revision 672 by tim, Fri Oct 14 21:43:13 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	<
124	<	Globals::Globals(){
125	<	initalize();
126	<	}
127	<
128	<	Globals::~Globals(){
129	<	int i;
130	<	if( components != NULL ){
131	<	for( i=0; i<n_components; i++ ) delete components[i];
132	<	delete[] components;
133	<	}
134	<	}
135	<
136	<	void Globals::initalize(){
137	<	int i;
138	<
139	<	components = NULL;
140	<
141	<	command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
142	<	command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
143	<	command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
144	<	command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
145	<	command_table.insert(CommandMapType::value_type("dt", G_DT));
146	<	command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
147	<	command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
148	<	command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
149	<	command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
150	<	command_table.insert(CommandMapType::value_type("density", G_DENSITY));
151	<	command_table.insert(CommandMapType::value_type("box", G_BOX));
152	<	command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
153	<	command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
154	<	command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
155	<	command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
156	<	command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
157	<	command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
158	<	command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
159	<	command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
160	<	command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
161	<	command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
162	<	command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
163	<	command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
164	<	command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
165	<	command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
166	<	command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
167	<	command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
168	<	command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
169	<	command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
170	<	command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
171	<	command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
172	<	command_table.insert(CommandMapType::value_type("seed", G_SEED));
173	<	command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
174	<	command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
175	<	command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
176	<	command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
177	<	command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
178	<	command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
179	<	command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
180	<	command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
181	<	command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
182	<	command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
183	<	command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
184	<	command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
185	<	command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
186	<	command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
187	<	command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
188	<	command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
189	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
190	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
191	<	command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
192	<	command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
193	<	command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
194	<	command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
195	<	command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
196	<	command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
197	<	command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR));
198	<	command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD));
199	<	command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
200	<	command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
201	<
202	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
203	<	usePBC = 1; //default  periodic boundry conditions to on
204	<	useInitTime = 0; // default to pull init time from the init file
205	<	useInitXSstate = 0; // default to pull the extended state from the init file
206	<	orthoBoxTolerance = 1E-6;
207	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
208	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
209	<	dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
210	<
211	<	have_force_field =  0;
212	<	have_n_components = 0;
213	<	have_target_temp =  0;
214	<	have_ensemble =     0;
215	<	have_dt =           0;
216	<	have_run_time =     0;
217	<
218	<	have_initial_config = 0;
219	<	have_final_config =   0;
220	<	have_n_mol =          0;
221	<	have_density =        0;
222	<	have_box =            0;
223	<	have_box_x =          0;
224	<	have_box_y =          0;
225	<	have_box_y =          0;
226	<	have_box_z =          0;
227	<	have_sample_time =    0;
228	<	have_status_time =    0;
229	<	have_reset_time =     0;
230	<	have_thermal_time =   0;
231	<	have_rcut =           0;
232	<	have_rsw =            0;
233	<	have_dielectric =     0;
234	<	have_tempSet =        0;
235	<	have_target_pressure =0;
236	<	have_q_mass =         0;
237	<	have_tau_thermostat = 0;
238	<	have_tau_barostat   = 0;
239	<	have_zcons_time     = 0;
240	<	have_n_zConstraints = 0;
241	<	have_zConstraints   = 0;
242	<	have_zcons_tol = 0;
243	<	have_zcons_gap = 0;
244	<	have_zcons_fixtime = 0;
245	<	have_zcons_using_smd = 0;
246	<	have_seed = 0;
247	<	have_minimizer = 0;
248	<	have_minimizer_maxiteration = 0;
249	<	have_minimizer_writefrq = 0;
250	<	have_minimizer_stepsize = 0;
251	<	have_minimizer_ftol = 0;
252	<	have_minimizer_gtol = 0;
253	<	have_minimizer_ls_tol = 0;
254	<	have_minimizer_ls_maxiteration = 0;
255	<	have_thermodynamic_integration_lambda = 0;
256	<	have_thermodynamic_integration_k = 0;
257	<	have_forcefield_variant = 0;
258	<	have_forcefield_filename = 0;
259	<	have_dist_spring_constant =  0;
260	<	have_theta_spring_constant = 0;
261	<	have_omega_spring_constant = 0;
262	<	have_surface_tension = 0;
263	<	have_print_pressure_tensor = 0;
264	<	have_electro_sum_method = 0;
265	<	have_damping_alpha = 0;
266	<	have_cutoff_policy = 0;
267	<	}
268	<
269	<	int Globals::newComponent( event* the_event ){
270	<
271	<	current_component = new Component;
272	<	int index = the_event->evt.blk_index;
273	<	char err[200];
274	<
275	<	if( have_n_components && index < n_components )
276	<	components[index] = current_component;
277	<	else{
278	<	if( have_n_components ){
279	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
280	<	index );
281	<	the_event->err_msg = strdup( err );
282	<	return 0;
283	<	}
284	<	else{
285	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
286	<	" first component declaration." );
287	<	return 0;
288	<	}
289	<	}
290	<
291	<	return 1;
292	<	}
293	<
294	<
295	<
296	<	int Globals::componentAssign( event* the_event ){
297	<
298	<	switch( the_event->evt.asmt.asmt_type ){
299	<
300	<	case STRING:
301	<	return current_component->assignString( the_event->evt.asmt.lhs,
302	<	the_event->evt.asmt.rhs.sval,
303	<	&(the_event->err_msg));
304	<	break;
305	<
306	<	case DOUBLE:
307	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
308	<	the_event->evt.asmt.rhs.dval,
309	<	&(the_event->err_msg));
310	<	break;
311	<
312	<	case INT:
313	<	return current_component->assignInt( the_event->evt.asmt.lhs,
314	<	the_event->evt.asmt.rhs.ival,
315	<	&(the_event->err_msg));
316	<	break;
317	<
318	<	default:
319	<	the_event->err_msg = strdup( "Globals error. Invalid component"
320	<	" assignment type" );
321	<	return 0;
322	<	break;
323	<	}
324	<	return 0;
325	<	}
326	<
327	<	int Globals::componentEnd( event* the_event ){
328	<
329	<	the_event->err_msg = current_component->checkMe();
330	<	if( the_event->err_msg != NULL ) return 0;
331	<
332	<	return 1;
333	<	}
334	<
335	<	int Globals::newZconstraint( event* the_event ){
336	<
337	<
338	<	int index = the_event->evt.blk_index;
339	<	char err[200];
340	<	current_zConstraint = new ZconStamp( index );
341	<
342	<	have_zConstraints = 1;
343	<
344	<	if( have_n_zConstraints && index < n_zConstraints )
345	<	zConstraints[index] = current_zConstraint;
346	<	else{
347	<	if( have_n_zConstraints ){
348	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
349	<	index );
350	<	the_event->err_msg = strdup( err );
351	<	return 0;
352	<	}
353	<	else{
354	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
355	<	" not given before"
356	<	" first zConstraint declaration." );
357	<	return 0;
358	<	}
359	<	}
360	<
361	<	return 1;
362	<	}
363	<
364	<
365	<
366	<	int Globals::zConstraintAssign( event* the_event ){
367	<
368	<	switch( the_event->evt.asmt.asmt_type ){
369	<
370	<	case STRING:
371	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
372	<	the_event->evt.asmt.rhs.sval,
373	<	&(the_event->err_msg));
374	<	break;
375	<
376	<	case DOUBLE:
377	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
378	<	the_event->evt.asmt.rhs.dval,
379	<	&(the_event->err_msg));
380	<	break;
381	<
382	<	case INT:
383	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
384	<	the_event->evt.asmt.rhs.ival,
385	<	&(the_event->err_msg));
386	<	break;
387	<
388	<	default:
389	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
390	<	" assignment type" );
391	<	return 0;
392	<	break;
393	<	}
394	<	return 0;
395	<	}
396	<
397	<	int Globals::zConstraintEnd( event* the_event ){
398	<
399	<	the_event->err_msg = current_zConstraint->checkMe();
400	<	if( the_event->err_msg != NULL ) return 0;
401	<
402	<	return 1;
403	<	}
404	<
405	<	int Globals::globalAssign( event* the_event ){
406	<
407	<	int key;
408	<	int token;
409	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
410	<	char* lhs = the_event->evt.asmt.lhs;
411	<	char err[300];
412	<
413	<	token = 0;
414	<
415	<	CommandMapType::iterator iter;
416	<	std::string keyword(lhs);
417	<	iter = command_table.find(keyword);
418	<	if (iter != command_table.end()) {
419	<	token = iter->second;
420	<	}
421	<
422	<	if( token ){
423	<
424	<	switch( token ){
425	<
426	<	case G_FORCEFIELD:
427	<	if( the_type == STRING ){
428	<	strcpy( force_field, the_event->evt.asmt.rhs.sval );
429	<	have_force_field = 1;
430	<	return 1;
431	<	}
432	<
433	<	the_event->err_msg =
434	<	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
435	<	return 0;
436	<	break;
437	<
438	<	case G_NCOMPONENTS:
439	<	if( the_type == STRING ){
440	<	the_event->err_msg =
441	<	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
442	<	return 0;
443	<	}
444	<
445	<	else if( the_type == DOUBLE ){
446	<	n_components = (int)the_event->evt.asmt.rhs.dval;
447	<	components = new Component*[n_components];
448	<	have_n_components = 1;
449	<	return 1;
450	<	}
451	<
452	<	else{
453	<	n_components = the_event->evt.asmt.rhs.ival;
454	<	components = new Component*[n_components];
455	<	have_n_components = 1;
456	<	return 1;
457	<	}
458	<	break;
459	<
460	<	case G_NZCONSTRAINTS:
461	<	if( the_type == STRING ){
462	<	the_event->err_msg =
463	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
464	<	return 0;
465	<	}
466	<
467	<	else if( the_type == DOUBLE ){
468	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
469	<	zConstraints = new ZconStamp*[n_zConstraints];
470	<	have_n_zConstraints = 1;
471	<	return 1;
472	<	}
473	<
474	<	else{
475	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
476	<	zConstraints = new ZconStamp*[n_zConstraints];
477	<	have_n_zConstraints = 1;
478	<	return 1;
479	<	}
480	<	break;
481	<
482	<	case G_TARGETTEMP:
483	<	switch( the_type ){
484	<
485	<	case STRING:
486	<	the_event->err_msg =
487	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
488	<	return 0;
489	<	break;
490	<
491	<	case DOUBLE:
492	<	target_temp = the_event->evt.asmt.rhs.dval;
493	<	have_target_temp = 1;
494	<	return 1;
495	<	break;
496	<
497	<	case INT:
498	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
499	<	have_target_temp = 1;
500	<	return 1;
501	<	break;
502	<
503	<	default:
504	<	the_event->err_msg =
505	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
506	<	return 0;
507	<	break;
508	<	}
509	<	break;
510	<
511	<	case G_ORTHOBOXTOLERANCE:
512	<	switch( the_type ){
513	<
514	<	case STRING:
515	<	the_event->err_msg =
516	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
517	<	return 0;
518	<	break;
519	<
520	<	case DOUBLE:
521	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
522	<	have_target_temp = 1;
523	<	return 1;
524	<	break;
525	<
526	<	case INT:
527	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
528	<	have_target_temp = 1;
529	<	return 1;
530	<	break;
531	<
532	<	default:
533	<	the_event->err_msg =
534	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
535	<	return 0;
536	<	break;
537	<	}
538	<	break;
539	<
540	<	case G_ENSEMBLE:
541	<	if( the_type == STRING ){
542	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
543	<	have_ensemble = 1;
544	<	return 1;
545	<	}
546	<
547	<	the_event->err_msg =
548	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
549	<	return 0;
550	<	break;
551	<
552	<	case G_MIXINGRULE:
553	<	if( the_type == STRING ){
554	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
555	<	return 1;
556	<	}
557	<
558	<	the_event->err_msg =
559	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
560	<	return 0;
561	<	break;
562	<
563	<	case G_DT:
564	<	switch( the_type ){
565	<
566	<	case STRING:
567	<	the_event->err_msg =
568	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
569	<	return 0;
570	<	break;
571	<
572	<	case DOUBLE:
573	<	dt = the_event->evt.asmt.rhs.dval;
574	<	have_dt = 1;
575	<	return 1;
576	<	break;
577	<
578	<	case INT:
579	<	dt = (double)the_event->evt.asmt.rhs.ival;
580	<	have_dt = 1;
581	<	return 1;
582	<	break;
583	<
584	<	default:
585	<	the_event->err_msg =
586	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
587	<	return 0;
588	<	break;
589	<	}
590	<	break;
591	<
592	<	case G_RUNTIME:
593	<	switch( the_type ){
594	<
595	<	case STRING:
596	<	the_event->err_msg =
597	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
598	<	return 0;
599	<	break;
600	<
601	<	case DOUBLE:
602	<	run_time = the_event->evt.asmt.rhs.dval;
603	<	have_run_time = 1;
604	<	return 1;
605	<	break;
606	<
607	<	case INT:
608	<	run_time = (double)the_event->evt.asmt.rhs.ival;
609	<	have_run_time = 1;
610	<	return 1;
611	<	break;
612	<
613	<	default:
614	<	the_event->err_msg =
615	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
616	<	return 0;
617	<	break;
618	<	}
619	<	break;
620	<
621	<	case G_INITIALCONFIG:
622	<	if( the_type == STRING ){
623	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
624	<	have_initial_config = 1;
625	<	return 1;
626	<	}
627	<
628	<	the_event->err_msg =
629	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
630	<	return 0;
631	<	break;
632	<
633	<	case G_FINALCONFIG:
634	<	if( the_type == STRING ){
635	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
636	<	have_final_config = 1;
637	<	return 1;
638	<	}
639	<
640	<	the_event->err_msg =
641	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
642	<	return 0;
643	<	break;
644	<
645	<	case G_NMOL:
646	<	switch( the_type ){
647	<
648	<	case STRING:
649	<	the_event->err_msg =
650	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
651	<	return 0;
652	<	break;
653	<
654	<	case DOUBLE:
655	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
656	<	have_n_mol = 1;
657	<	return 1;
658	<	break;
659	<
660	<	case INT:
661	<	n_mol = the_event->evt.asmt.rhs.ival;
662	<	have_n_mol = 1;
663	<	return 1;
664	<	break;
665	<
666	<	default:
667	<	the_event->err_msg =
668	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
669	<	return 0;
670	<	break;
671	<	}
672	<	break;
673	<
674	<	case G_DENSITY:
675	<	switch( the_type ){
676	<
677	<	case STRING:
678	<	the_event->err_msg =
679	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
680	<	return 0;
681	<	break;
682	<
683	<	case DOUBLE:
684	<	density = the_event->evt.asmt.rhs.dval;
685	<	have_density = 1;
686	<	return 1;
687	<	break;
688	<
689	<	case INT:
690	<	density = (double)the_event->evt.asmt.rhs.ival;
691	<	have_density = 1;
692	<	return 1;
693	<	break;
694	<
695	<	default:
696	<	the_event->err_msg =
697	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
698	<	return 0;
699	<	break;
700	<	}
701	<	break;
702	<
703	<	case G_BOX:
704	<	switch( the_type ){
705	<
706	<	case STRING:
707	<	the_event->err_msg =
708	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
709	<	return 0;
710	<	break;
711	<
712	<	case DOUBLE:
713	<	box = the_event->evt.asmt.rhs.dval;
714	<	have_box = 1;
715	<	return 1;
716	<	break;
717	<
718	<	case INT:
719	<	box = (double)the_event->evt.asmt.rhs.ival;
720	<	have_box = 1;
721	<	return 1;
722	<	break;
723	<
724	<	default:
725	<	the_event->err_msg =
726	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
727	<	return 0;
728	<	break;
729	<	}
730	<	break;
731	<
732	<	case G_BOXX:
733	<	switch( the_type ){
734	<
735	<	case STRING:
736	<	the_event->err_msg =
737	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
738	<	return 0;
739	<	break;
740	<
741	<	case DOUBLE:
742	<	box_x = the_event->evt.asmt.rhs.dval;
743	<	have_box_x = 1;
744	<	return 1;
745	<	break;
746	<
747	<	case INT:
748	<	box_x = (double)the_event->evt.asmt.rhs.ival;
749	<	have_box_x = 1;
750	<	return 1;
751	<	break;
752	<
753	<	default:
754	<	the_event->err_msg =
755	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
756	<	return 0;
757	<	break;
758	<	}
759	<	break;
760	<
761	<	case G_BOXY:
762	<	switch( the_type ){
763	<
764	<	case STRING:
765	<	the_event->err_msg =
766	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
767	<	return 0;
768	<	break;
769	<
770	<	case DOUBLE:
771	<	box_y = the_event->evt.asmt.rhs.dval;
772	<	have_box_y = 1;
773	<	return 1;
774	<	break;
775	<
776	<	case INT:
777	<	box_y = (double)the_event->evt.asmt.rhs.ival;
778	<	have_box_y = 1;
779	<	return 1;
780	<	break;
781	<
782	<	default:
783	<	the_event->err_msg =
784	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
785	<	return 0;
786	<	break;
787	<	}
788	<	break;
789	<
790	<	case G_BOXZ:
791	<	switch( the_type ){
792	<
793	<	case STRING:
794	<	the_event->err_msg =
795	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
796	<	return 0;
797	<	break;
798	<
799	<	case DOUBLE:
800	<	box_z = the_event->evt.asmt.rhs.dval;
801	<	have_box_z = 1;
802	<	return 1;
803	<	break;
804	<
805	<	case INT:
806	<	box_z = (double)the_event->evt.asmt.rhs.ival;
807	<	have_box_z = 1;
808	<	return 1;
809	<	break;
810	<
811	<	default:
812	<	the_event->err_msg =
813	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
814	<	return 0;
815	<	break;
816	<	}
817	<	break;
818	<
819	<	case G_SAMPLETIME:
820	<	switch( the_type ){
821	<
822	<	case STRING:
823	<	the_event->err_msg =
824	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
825	<	return 0;
826	<	break;
827	<
828	<	case DOUBLE:
829	<	sample_time = the_event->evt.asmt.rhs.dval;
830	<	have_sample_time = 1;
831	<	return 1;
832	<	break;
833	<
834	<	case INT:
835	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
836	<	have_sample_time = 1;
837	<	return 1;
838	<	break;
839	<
840	<	default:
841	<	the_event->err_msg =
842	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
843	<	return 0;
844	<	break;
845	<	}
846	<	break;
847	<
848	<	case G_STATUSTIME:
849	<	switch( the_type ){
850	<
851	<	case STRING:
852	<	the_event->err_msg =
853	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
854	<	return 0;
855	<	break;
856	<
857	<	case DOUBLE:
858	<	status_time = the_event->evt.asmt.rhs.dval;
859	<	have_status_time = 1;
860	<	return 1;
861	<	break;
862	<
863	<	case INT:
864	<	status_time = (double)the_event->evt.asmt.rhs.ival;
865	<	have_status_time = 1;
866	<	return 1;
867	<	break;
868	<
869	<	default:
870	<	the_event->err_msg =
871	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
872	<	return 0;
873	<	break;
874	<	}
875	<	break;
876	<
877	<	case G_RESETTIME:
878	<	switch( the_type ){
879	<
880	<	case STRING:
881	<	the_event->err_msg =
882	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
883	<	return 0;
884	<	break;
885	<
886	<	case DOUBLE:
887	<	resetTime = the_event->evt.asmt.rhs.dval;
888	<	have_reset_time = 1;
889	<	return 1;
890	<	break;
891	<
892	<	case INT:
893	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
894	<	have_reset_time = 1;
895	<	return 1;
896	<	break;
897	<
898	<	default:
899	<	the_event->err_msg =
900	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
901	<	return 0;
902	<	break;
903	<	}
904	<	break;
905	<
906	<	case G_THERMALTIME:
907	<	switch( the_type ){
908	<
909	<	case STRING:
910	<	the_event->err_msg =
911	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
912	<	return 0;
913	<	break;
914	<
915	<	case DOUBLE:
916	<	thermal_time = the_event->evt.asmt.rhs.dval;
917	<	have_thermal_time = 1;
918	<	return 1;
919	<	break;
920	<
921	<	case INT:
922	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
923	<	have_thermal_time = 1;
924	<	return 1;
925	<	break;
926	<
927	<	default:
928	<	the_event->err_msg =
929	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
930	<	return 0;
931	<	break;
932	<	}
933	<	break;
934	<
935	<	case G_RCUT:
936	<	switch( the_type ){
937	<
938	<	case STRING:
939	<	the_event->err_msg =
940	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
941	<	return 0;
942	<	break;
943	<
944	<	case DOUBLE:
945	<	rcut = the_event->evt.asmt.rhs.dval;
946	<	have_rcut = 1;
947	<	return 1;
948	<	break;
949	<
950	<	case INT:
951	<	rcut = (double)the_event->evt.asmt.rhs.ival;
952	<	have_rcut = 1;
953	<	return 1;
954	<	break;
955	<
956	<	default:
957	<	the_event->err_msg =
958	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
959	<	return 0;
960	<	break;
961	<	}
962	<	break;
963	<
964	<	case G_RSW:
965	<	switch( the_type ){
966	<
967	<	case STRING:
968	<	the_event->err_msg =
969	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
970	<	return 0;
971	<	break;
972	<
973	<	case DOUBLE:
974	<	rsw = the_event->evt.asmt.rhs.dval;
975	<	have_rsw = 1;
976	<	return 1;
977	<	break;
978	<
979	<	case INT:
980	<	rsw = (double)the_event->evt.asmt.rhs.ival;
981	<	have_rsw = 1;
982	<	return 1;
983	<	break;
984	<
985	<	default:
986	<	the_event->err_msg =
987	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
988	<	return 0;
989	<	break;
990	<	}
991	<	break;
992	<
993	<	case G_DIELECTRIC:
994	<	switch( the_type ){
995	<
996	<	case STRING:
997	<	the_event->err_msg =
998	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
999	<	return 0;
1000	<	break;
1001	<
1002	<	case DOUBLE:
1003	<	dielectric = the_event->evt.asmt.rhs.dval;
1004	<	have_dielectric = 1;
1005	<	return 1;
1006	<	break;
1007	<
1008	<	case INT:
1009	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1010	<	have_dielectric = 1;
1011	<	return 1;
1012	<	break;
1013	<
1014	<	default:
1015	<	the_event->err_msg =
1016	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1017	<	return 0;
1018	<	break;
1019	<	}
1020	<	break;
1021	<
1022	<	case G_TEMPSET:
1023	<	if( the_type == STRING ){
1024	<
1025	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1026	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1027	<	else{
1028	<	the_event->err_msg =
1029	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1030	<	return 0;
1031	<	}
1032	<	have_tempSet = 1;
1033	<	return 1;
1034	<	}
1035	<
1036	<	the_event->err_msg =
1037	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1038	<	return 0;
1039	<	break;
1040	<
1041	<	case G_USEINITTIME:
1042	<	if( the_type == STRING ){
1043	<
1044	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1045	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1046	<	else{
1047	<	the_event->err_msg =
1048	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1049	<	return 0;
1050	<	}
1051	<	return 1;
1052	<	}
1053	<
1054	<	the_event->err_msg =
1055	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1056	<	return 0;
1057	<	break;
1058	<
1059	<	case G_USEINIT_XS_STATE:
1060	<	if( the_type == STRING ){
1061	<
1062	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1063	<	useInitXSstate = 1;
1064	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1065	<	useInitXSstate = 0;
1066	<	else{
1067	<	the_event->err_msg =
1068	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1069	<	return 0;
1070	<	}
1071	<	return 1;
1072	<	}
1073	<
1074	<	the_event->err_msg =
1075	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1076	<	return 0;
1077	<	break;
1078	<
1079	<	case G_USEPBC:
1080	<	if( the_type == STRING ){
1081	<
1082	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1083	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1084	<	else{
1085	<	the_event->err_msg =
1086	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1087	<	return 0;
1088	<	}
1089	<	return 1;
1090	<	}
1091	<
1092	<	the_event->err_msg =
1093	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1094	<	return 0;
1095	<	break;
1096	<
1097	<	case G_TARGETPRESSURE:
1098	<	switch( the_type ){
1099	<
1100	<	case STRING:
1101	<	the_event->err_msg =
1102	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1103	<	return 0;
1104	<	break;
1105	<
1106	<	case DOUBLE:
1107	<	target_pressure = the_event->evt.asmt.rhs.dval;
1108	<	have_target_pressure = 1;
1109	<	return 1;
1110	<	break;
1111	<
1112	<	case INT:
1113	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1114	<	have_target_pressure = 1;
1115	<	return 1;
1116	<	break;
1117	<
1118	<	default:
1119	<	the_event->err_msg =
1120	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1121	<	return 0;
1122	<	break;
1123	<	}
1124	<	break;
1125	<
1126	<	case G_TAUTHERMOSTAT:
1127	<	switch( the_type ){
1128	<
1129	<	case STRING:
1130	<	the_event->err_msg =
1131	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1132	<	return 0;
1133	<	break;
1134	<
1135	<	case DOUBLE:
1136	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1137	<	have_tau_thermostat = 1;
1138	<	return 1;
1139	<	break;
1140	<
1141	<	case INT:
1142	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1143	<	have_tau_thermostat = 1;
1144	<	return 1;
1145	<	break;
1146	<
1147	<	default:
1148	<	the_event->err_msg =
1149	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1150	<	return 0;
1151	<	break;
1152	<	}
1153	<	break;
1154	<
1155	<	case G_TAUBAROSTAT:
1156	<	switch( the_type ){
1157	<
1158	<	case STRING:
1159	<	the_event->err_msg =
1160	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1161	<	return 0;
1162	<	break;
1163	<
1164	<	case DOUBLE:
1165	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1166	<	have_tau_barostat = 1;
1167	<	return 1;
1168	<	break;
1169	<
1170	<	case INT:
1171	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1172	<	have_tau_barostat = 1;
1173	<	return 1;
1174	<	break;
1175	<
1176	<	default:
1177	<	the_event->err_msg =
1178	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1179	<	return 0;
1180	<	break;
1181	<	}
1182	<	break;
1183	<
1184	<	case G_ZCONSTIME:
1185	<	switch( the_type ){
1186	<
1187	<	case STRING:
1188	<	the_event->err_msg =
1189	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1190	<	return 0;
1191	<	break;
1192	<
1193	<	case DOUBLE:
1194	<	zcons_time = the_event->evt.asmt.rhs.dval;
1195	<	have_zcons_time = 1;
1196	<	return 1;
1197	<	break;
1198	<
1199	<	case INT:
1200	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1201	<	have_zcons_time = 1;
1202	<	return 1;
1203	<	break;
1204	<
1205	<	default:
1206	<	the_event->err_msg =
1207	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1208	<	return 0;
1209	<	break;
1210	<	}
1211	<	break;
1212	<
1213	<	case G_ZCONSTOL:
1214	<	switch( the_type ){
1215	<
1216	<	case STRING:
1217	<	the_event->err_msg =
1218	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1219	<	return 0;
1220	<	break;
1221	<
1222	<	case DOUBLE:
1223	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1224	<	have_zcons_tol = 1;
1225	<	return 1;
1226	<	break;
1227	<
1228	<	case INT:
1229	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1230	<	have_zcons_tol = 1;
1231	<	return 1;
1232	<	break;
1233	<
1234	<	default:
1235	<	the_event->err_msg =
1236	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1237	<	return 0;
1238	<	break;
1239	<	}
1240	<	break;
1241	<
1242	<	case G_ZCONSFORCEPOLICY:
1243	<	switch( the_type ){
1244	<
1245	<	case STRING:
1246	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1247	<
1248	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1249	<	{
1250	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1251	<	}
1252	<	have_zcons_force_policy = 1;
1253	<	return 1;
1254	<	break;
1255	<
1256	<	case DOUBLE:
1257	<	the_event->err_msg =
1258	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1259	<	return 0;
1260	<	break;
1261	<
1262	<	case INT:
1263	<	the_event->err_msg =
1264	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1265	<	return 0;
1266	<	break;
1267	<
1268	<	default:
1269	<	the_event->err_msg =
1270	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1271	<	return 0;
1272	<	break;
1273	<	}
1274	<	break;
1275	<
1276	<	case G_ZCONSGAP:
1277	<	switch( the_type ){
1278	<
1279	<	case STRING:
1280	<	the_event->err_msg =
1281	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1282	<	return 0;
1283	<	break;
1284	<
1285	<	case DOUBLE:
1286	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1287	<	have_zcons_gap= 1;
1288	<	return 1;
1289	<	break;
1290	<
1291	<	case INT:
1292	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1293	<	have_zcons_gap= 1;
1294	<	return 1;
1295	<	break;
1296	<
1297	<	default:
1298	<	the_event->err_msg =
1299	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1300	<	return 0;
1301	<	break;
1302	<	}
1303	<	break;
1304	<
1305	<	case G_ZCONSFIXTIME:
1306	<	switch( the_type ){
1307	<
1308	<	case STRING:
1309	<	the_event->err_msg =
1310	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1311	<	return 0;
1312	<	break;
1313	<
1314	<	case DOUBLE:
1315	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1316	<	have_zcons_fixtime= 1;
1317	<	return 1;
1318	<	break;
1319	<
1320	<	case INT:
1321	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1322	<	have_zcons_fixtime= 1;
1323	<	return 1;
1324	<	break;
1325	<
1326	<	default:
1327	<	the_event->err_msg =
1328	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1329	<	return 0;
1330	<	break;
1331	<	}
1332	<	break;
1333	<
1334	<	case G_ZCONSUSINGSMD:
1335	<	switch( the_type ){
1336	<
1337	<	case STRING:
1338	<	the_event->err_msg =
1339	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1340	<	return 0;
1341	<	break;
1342	<
1343	<	case DOUBLE:
1344	<	the_event->err_msg =
1345	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1346	<	return 0;
1347	<	break;
1348	<
1349	<	case INT:
1350	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1351	<	have_zcons_using_smd= 1;
1352	<	return 1;
1353	<	break;
1354	<
1355	<	default:
1356	<	the_event->err_msg =
1357	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1358	<	return 0;
1359	<	break;
1360	<	}
1361	<	break;
1362	<
1363	<	case G_MINIMIZER:
1364	<	switch( the_type ){
1365	<
1366	<	case STRING:
1367	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1368	<
1369	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1370	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1371	<	}
1372	<	have_minimizer= 1;
1373	<	return 1;
1374	<	break;
1375	<
1376	<	case DOUBLE:
1377	<	the_event->err_msg =
1378	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1379	<	return 0;
1380	<	break;
1381	<
1382	<	case INT:
1383	<	the_event->err_msg =
1384	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1385	<	return 0;
1386	<	break;
1387	<
1388	<	default:
1389	<	the_event->err_msg =
1390	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1391	<	return 0;
1392	<	break;
1393	<	}
1394	<	break;
1395	<
1396	<	case G_MIN_MAXITER:
1397	<	switch( the_type ){
1398	<
1399	<	case STRING:
1400	<	the_event->err_msg =
1401	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1402	<	return 1;
1403	<	break;
1404	<
1405	<	case DOUBLE:
1406	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1407	<	have_minimizer_maxiteration = 1;
1408	<	return 1;
1409	<	break;
1410	<
1411	<	case INT:
1412	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1413	<	have_minimizer_maxiteration = 1;
1414	<	return 1;
1415	<	break;
1416	<
1417	<	default:
1418	<	the_event->err_msg =
1419	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1420	<	return 0;
1421	<	break;
1422	<	}
1423	<	break;
1424	<
1425	<	case G_MIN_WRITEFRQ:
1426	<	switch( the_type ){
1427	<
1428	<	case STRING:
1429	<	the_event->err_msg =
1430	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1431	<	return 1;
1432	<	break;
1433	<
1434	<	case DOUBLE:
1435	<	the_event->err_msg =
1436	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1437	<	return 1;
1438	<	break;
1439	<
1440	<	case INT:
1441	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1442	<	have_minimizer_writefrq = 1;
1443	<	return 1;
1444	<	break;
1445	<
1446	<	default:
1447	<	the_event->err_msg =
1448	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1449	<	return 0;
1450	<	break;
1451	<	}
1452	<	break;
1453	<
1454	<	case G_MIN_STEPSIZE:
1455	<	switch( the_type ){
1456	<
1457	<	case STRING:
1458	<	the_event->err_msg =
1459	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1460	<	return 1;
1461	<	break;
1462	<
1463	<	case DOUBLE:
1464	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1465	<	have_minimizer_stepsize = 1;
1466	<	return 1;
1467	<	break;
1468	<
1469	<	case INT:
1470	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1471	<	have_minimizer_stepsize = 1;
1472	<	return 1;
1473	<	break;
1474	<
1475	<	default:
1476	<	the_event->err_msg =
1477	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1478	<	return 0;
1479	<	break;
1480	<	}
1481	<	break;
1482	<
1483	<	case G_MIN_FTOL:
1484	<	switch( the_type ){
1485	<
1486	<	case STRING:
1487	<	the_event->err_msg =
1488	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1489	<	return 1;
1490	<	break;
1491	<
1492	<	case DOUBLE:
1493	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1494	<	have_minimizer_ftol = 1;
1495	<	return 1;
1496	<	break;
1497	<
1498	<	case INT:
1499	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1500	<	have_minimizer_ftol = 1;
1501	<	return 1;
1502	<	break;
1503	<
1504	<	default:
1505	<	the_event->err_msg =
1506	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1507	<	return 0;
1508	<	break;
1509	<	}
1510	<	break;
1511	<
1512	<	case G_MIN_GTOL:
1513	<	switch( the_type ){
1514	<
1515	<	case STRING:
1516	<	the_event->err_msg =
1517	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1518	<	return 1;
1519	<	break;
1520	<
1521	<	case DOUBLE:
1522	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1523	<	have_minimizer_gtol = 1;
1524	<	return 1;
1525	<	break;
1526	<
1527	<	case INT:
1528	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1529	<	have_minimizer_gtol = 1;
1530	<	return 1;
1531	<	break;
1532	<
1533	<	default:
1534	<	the_event->err_msg =
1535	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1536	<	return 0;
1537	<	break;
1538	<	}
1539	<	break;
1540	<
1541	<	case G_MIN_LSMAXITER:
1542	<	switch( the_type ){
1543	<
1544	<	case STRING:
1545	<	the_event->err_msg =
1546	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1547	<	return 1;
1548	<	break;
1549	<
1550	<	case DOUBLE:
1551	<	the_event->err_msg =
1552	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1553	<	return 1;
1554	<	break;
1555	<
1556	<	case INT:
1557	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1558	<	have_minimizer_ls_maxiteration = 1;
1559	<	return 1;
1560	<	break;
1561	<
1562	<	default:
1563	<	the_event->err_msg =
1564	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1565	<	return 0;
1566	<	break;
1567	<	}
1568	<	break;
1569	<
1570	<	case G_MIN_LSTOL:
1571	<	switch( the_type ){
1572	<
1573	<	case STRING:
1574	<	the_event->err_msg =
1575	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1576	<	return 1;
1577	<	break;
1578	<
1579	<	case DOUBLE:
1580	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1581	<	have_minimizer_ls_tol = 1;
1582	<	return 1;
1583	<	break;
1584	<
1585	<	case INT:
1586	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1587	<	have_minimizer_ls_tol = 1;
1588	<	return 1;
1589	<	break;
1590	<
1591	<	default:
1592	<	the_event->err_msg =
1593	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1594	<	return 0;
1595	<	break;
1596	<	}
1597	<	break;
1598	<
1599	<	// add more token cases here.
1600	<	case G_SEED:
1601	<	switch( the_type ){
1602	<
1603	<	case STRING:
1604	<	the_event->err_msg =
1605	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1606	<	return 0;
1607	<	return 0;
1608	<	break;
1609	<
1610	<	case DOUBLE:
1611	<	have_seed = 1;
1612	<	seed = (int)the_event->evt.asmt.rhs.dval;
1613	<	return 1;
1614	<	break;
1615	<
1616	<	case INT:
1617	<	have_seed = 1;
1618	<	seed =  the_event->evt.asmt.rhs.ival ;
1619	<	return 1;
1620	<	break;
1621	<
1622	<	default:
1623	<	the_event->err_msg =
1624	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1625	<	return 0;
1626	<	break;
1627	<	}
1628	<	break;
1629	<
1630	<	case G_USE_SOLID_THERM_INT:
1631	<	if( the_type == STRING ){
1632	<
1633	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1634	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1635	<	else{
1636	<	the_event->err_msg =
1637	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1638	<	return 0;
1639	<	}
1640	<	return 1;
1641	<	}
1642	<
1643	<	the_event->err_msg =
1644	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1645	<	return 0;
1646	<	break;
1647	<
1648	<	case G_USE_LIQUID_THERM_INT:
1649	<	if( the_type == STRING ){
1650	<
1651	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1652	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1653	<	else{
1654	<	the_event->err_msg =
1655	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1656	<	return 0;
1657	<	}
1658	<	return 1;
1659	<	}
1660	<
1661	<	the_event->err_msg =
1662	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1663	<	return 0;
1664	<	break;
1665	<
1666	<	case G_THERM_INT_LAMBDA:
1667	<	switch( the_type ){
1668	<
1669	<	case STRING:
1670	<	the_event->err_msg =
1671	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1672	<	return 1;
1673	<	break;
1674	<
1675	<	case DOUBLE:
1676	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1677	<	have_thermodynamic_integration_lambda = 1;
1678	<	return 1;
1679	<	break;
1680	<
1681	<	case INT:
1682	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1683	<	have_thermodynamic_integration_lambda = 1;
1684	<	return 1;
1685	<	break;
1686	<
1687	<	default:
1688	<	the_event->err_msg =
1689	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1690	<	return 0;
1691	<	break;
1692	<	}
1693	<	break;
1694	<
1695	<	case G_THERM_INT_K:
1696	<	switch( the_type ){
1697	<
1698	<	case STRING:
1699	<	the_event->err_msg =
1700	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1701	<	return 1;
1702	<	break;
1703	<
1704	<	case DOUBLE:
1705	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1706	<	have_thermodynamic_integration_k = 1;
1707	<	return 1;
1708	<	break;
1709	<
1710	<	case INT:
1711	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1712	<	have_thermodynamic_integration_k = 1;
1713	<	return 1;
1714	<	break;
1715	<
1716	<	default:
1717	<	the_event->err_msg =
1718	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1719	<	return 0;
1720	<	break;
1721	<	}
1722	<	break;
1723	<
1724	<	case G_FORCEFIELD_VARIANT:
1725	<	if( the_type == STRING ){
1726	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1727	<	have_forcefield_variant = 1;
1728	<	return 1;
1729	<	}
1730	<
1731	<	the_event->err_msg =
1732	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1733	<	return 0;
1734	<	break;
1735	<	// add more token cases here.
1736	<
1737	<	case G_FORCEFIELD_FILENAME:
1738	<	if( the_type == STRING ){
1739	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1740	<	have_forcefield_filename = 1;
1741	<	return 1;
1742	<	}
1743	<
1744	<	the_event->err_msg =
1745	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1746	<	return 0;
1747	<	break;
1748	<
1749	<	case G_THERM_INT_DIST_SPRING:
1750	<	switch( the_type ){
1751	<
1752	<	case STRING:
1753	<	the_event->err_msg =
1754	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1755	<	return 1;
1756	<	break;
1757	<
1758	<	case DOUBLE:
1759	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1760	<	have_dist_spring_constant = 1;
1761	<	return 1;
1762	<	break;
1763	<
1764	<	case INT:
1765	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1766	<	have_dist_spring_constant = 1;
1767	<	return 1;
1768	<	break;
1769	<
1770	<	default:
1771	<	the_event->err_msg =
1772	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1773	<	return 0;
1774	<	break;
1775	<	}
1776	<	break;
1777	<
1778	<	case G_THERM_INT_THETA_SPRING:
1779	<	switch( the_type ){
1780	<
1781	<	case STRING:
1782	<	the_event->err_msg =
1783	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1784	<	return 1;
1785	<	break;
1786	<
1787	<	case DOUBLE:
1788	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1789	<	have_theta_spring_constant = 1;
1790	<	return 1;
1791	<	break;
1792	<
1793	<	case INT:
1794	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1795	<	have_theta_spring_constant = 1;
1796	<	return 1;
1797	<	break;
1798	<
1799	<	default:
1800	<	the_event->err_msg =
1801	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1802	<	return 0;
1803	<	break;
1804	<	}
1805	<	break;
1806	<
1807	<	case G_THERM_INT_OMEGA_SPRING:
1808	<	switch( the_type ){
1809	<
1810	<	case STRING:
1811	<	the_event->err_msg =
1812	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1813	<	return 1;
1814	<	break;
1815	<
1816	<	case DOUBLE:
1817	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1818	<	have_omega_spring_constant = 1;
1819	<	return 1;
1820	<	break;
1821	<
1822	<	case INT:
1823	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1824	<	have_omega_spring_constant = 1;
1825	<	return 1;
1826	<	break;
1827	<
1828	<	default:
1829	<	the_event->err_msg =
1830	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1831	<	return 0;
1832	<	break;
1833	<	}
1834	<	break;
1835	<
1836	<	case G_SURFACETENSION:
1837	<	switch( the_type ){
1838	<
1839	<	case STRING:
1840	<	the_event->err_msg =
1841	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1842	<	return 1;
1843	<	break;
1844	<
1845	<	case DOUBLE:
1846	<	surface_tension= the_event->evt.asmt.rhs.dval;
1847	<	have_surface_tension = 1;
1848	<	return 1;
1849	<	break;
1850	<
1851	<	case INT:
1852	<	surface_tension = (double)the_event->evt.asmt.rhs.dval;
1853	<	have_surface_tension = 1;
1854	<	return 1;
1855	<	break;
1856	<
1857	<	default:
1858	<	the_event->err_msg =
1859	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1860	<	return 0;
1861	<	break;
1862	<	}
1863	<	break;
1864	<
1865	<	case G_PRINTPRESSURETENSOR:
1866	<	if( the_type == STRING ){
1867	<
1868	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1869	<	have_print_pressure_tensor= 1;
1870	<	print_pressure_tensor = 1;
1871	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1872	<	have_print_pressure_tensor= 1;
1873	<	print_pressure_tensor = 0;
1874	<	} else{
1875	<	the_event->err_msg =
1876	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1877	<	return 0;
1878	<	}
1879	<	return 1;
1880	<	}
1881	<
1882	<	the_event->err_msg =
1883	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1884	<	return 0;
1885	<	break;
1886	<
1887	<	case G_ELECTRO_SUM_METHOD:
1888	<	switch( the_type ){
1889	<
1890	<	case STRING:
1891	<	strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval);
1892	<
1893	<	for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++)
1894	<	{
1895	<	electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]);
1896	<	}
1897	<	have_electro_sum_method = 1;
1898	<	return 1;
1899	<	break;
1900	<
1901	<	case DOUBLE:
1902	<	the_event->err_msg =
1903	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1904	<	return 0;
1905	<	break;
1906	<
1907	<	case INT:
1908	<	the_event->err_msg =
1909	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1910	<	return 0;
1911	<	break;
1912	<
1913	<	default:
1914	<	the_event->err_msg =
1915	<	strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" );
1916	<	return 0;
1917	<	break;
1918	<	}
1919	<	break;
1920	<
1921	<	case G_DAMPING_ALPHA:
1922	<	switch( the_type ){
1923	<
1924	<	case STRING:
1925	<	the_event->err_msg =
1926	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1927	<	return 1;
1928	<	break;
1929	<
1930	<	case DOUBLE:
1931	<	dampingAlpha = the_event->evt.asmt.rhs.dval;
1932	<	have_damping_alpha = 1;
1933	<	return 1;
1934	<	break;
1935	<
1936	<	case INT:
1937	<	dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
1938	<	have_damping_alpha = 1;
1939	<	return 1;
1940	<	break;
1941	<
1942	<	default:
1943	<	the_event->err_msg =
1944	<	strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
1945	<	return 0;
1946	<	break;
1947	<	}
1948	<	break;
1949	<
1950	<	case G_CUTOFFPOLICY:
1951	<	switch( the_type ){
1952	<
1953	<	case STRING:
1954	<	strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval);
1955	<
1956	<	for(int i = 0; cutoffPolicy[i] != '\0'; i++)
1957	<	{
1958	<	cutoffPolicy[i] = toupper(cutoffPolicy[i]);
1959	<	}
1960	<	have_cutoff_policy = 1;
1961	<	return 1;
1962	<	break;
1963	<
1964	<	case DOUBLE:
1965	<	the_event->err_msg =
1966	<	strdup( "Error in parsing meta-data file!\n\tcutoffPolicy 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\tcutoffPolicy 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\tcutoffPolicy unrecognized.\n" );
1979	<	return 0;
1980	<	break;
1981	<	}
1982	<	break;
1983	<
1984	<
1985	<	// add more token cases here.
1986	<	}
1987	<	}
1988	<
1989	<	switch( the_type ){
1990	<
1991	<	case STRING:
1992	<	sprintf( err,
1993	<	"\tUnrecognized assignment:\n"
1994	<	"\t\t-> %s = %s\n",
1995	<	lhs, the_event->evt.asmt.rhs.sval );
1996	<	break;
1997	<
1998	<	case DOUBLE:
1999	<	sprintf( err,
2000	<	"\tUnrecognized assignment:\n"
2001	<	"\t\t-> %s = %lf\n",
2002	<	lhs, the_event->evt.asmt.rhs.dval );
2003	<	break;
2004	<
2005	<	case INT:
2006	<	sprintf( err,
2007	<	"\tUnrecognized assignment:\n"
2008	<	"\t\t-> %s = %d\n",
2009	<	lhs, the_event->evt.asmt.rhs.ival );
2010	<	break;
2011	<
2012	<	default:
2013	<	sprintf( err,
2014	<	"\tUnrecognized assignment:\n"
2015	<	"\t\t-> %s = ?\n",
2016	<	lhs );
2017	<	break;
2018	<	}
2019	<
2020	<	the_event->err_msg = strdup( err );
2021	<	return 0;
2022	<	}
2023	<
2024	<	char* Globals::checkMe( void ){
2025	<
2026	<	char err[300];
2027	<	short int have_err = 0;
2028	<
2029	<	strcpy( err, "The following required keywords are missing:\n" );
2030	<
2031	<	if( !have_force_field ){
2032	<	strcat( err, "\t\t->forceField\n" );
2033	<	have_err= 1;
2034	<	}
2035	<
2036	<	if( !have_n_components ){
2037	<	strcat( err, "\t\t->nComponents\n" );
2038	<	have_err= 1;
2039	<	}
2040	<
2041	<
2042	<	if ( !have_ensemble ) {
2043	<	// I'm not doing MD:
2044	<	if ( !have_minimizer ) {
2045	<	// I'm not doing MD or minimization:
2046	<	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
2047	<	have_err = 1;
2048	<	} else {
2049	<	// I'm a minimizer:
2050	<	}
2051	<	} else {
2052	<	// I *am* doing MD:
2053	<	if( !have_dt ){
2054	<	strcat( err, "\t\t->dt (timestep in fs)\n" );
2055	<	have_err= 1;
2056	<	}
2057	<	if( !have_run_time ){
2058	<	strcat( err, "\t\t->runTime (total run time in fs)\n" );
2059	<	have_err= 1;
2060	<	}
2061	<	}
2062	<
2063	<	if( have_err ) return strdup( err );
2064	<
2065	<	return NULL;
2066	<	}
2067	<
2068	<	int Globals::globalEnd( event* the_event ){
2069	<
2070	<	the_event->err_msg = checkMe();
2071	<	if( the_event->err_msg != NULL ) return 0;
2072	<
2073	<	return 1;
2074	<	}
2075	<
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())) std::cout <<"Error in parsing " << NAME.getKeyword() << " : "<< (CONSTRAINT).getConstraintDescription() << std::endl; }
69	>
70	>
71	>	Globals::Globals(){
72	>
73	>	DefineParameter(ForceField, "forceField")
74	>	DefineParameter(NComponents, "nComponents")
75	>
76	>	DefineOptionalParameter(TargetTemp, "targetTemp");
77	>	DefineOptionalParameter(Ensemble, "ensemble");
78	>	DefineOptionalParameter(Dt, "dt");
79	>	DefineOptionalParameter(RunTime, "runTime");
80	>	DefineOptionalParameter(InitialConfig, "initialConfig");
81	>	DefineOptionalParameter(FinalConfig, "finalConfig");
82	>	DefineOptionalParameter(NMol, "nMol");
83	>	DefineOptionalParameter(Density, "density");
84	>	DefineOptionalParameter(Box, "box");
85	>	DefineOptionalParameter(BoxX, "boxX");
86	>	DefineOptionalParameter(BoxY, "boxY");
87	>	DefineOptionalParameter(BoxZ, "boxZ");
88	>	DefineOptionalParameter(SampleTime, "sampleTime");
89	>	DefineOptionalParameter(ResetTime, "resetTime");
90	>	DefineOptionalParameter(StatusTime, "statusTime");
91	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
92	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
93	>	DefineOptionalParameter(Dielectric, "dielectric");
94	>	DefineOptionalParameter(TempSet, "tempSet");
95	>	DefineOptionalParameter(ThermalTime, "thermalTime");
96	>	DefineOptionalParameter(TargetPressure, "targetPressure");
97	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
98	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
99	>	DefineOptionalParameter(ZconsTime, "zconsTime");
100	>	DefineOptionalParameter(NZconstraints, "nZconstraints");
101	>	DefineOptionalParameter(ZconsTol, "zconsTol");
102	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
103	>	DefineOptionalParameter(Seed, "seed");
104	>	DefineOptionalParameter(Minimizer, "minimizer");
105	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
106	>	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
107	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
108	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
109	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
110	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
111	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
112	>	DefineOptionalParameter(ZconsGap, "zconsGap");
113	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
114	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
115	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
116	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
117	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
118	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
119	>	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
120	>	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
121	>	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
122	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
123	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
124	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
125	>	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
126	>	DefineOptionalParameter(StatFileFormat, "statFileFormat");
127	>
128	>	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
129	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
130	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
131	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
132	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
133	>	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
134	>	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
135	>	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
136	>	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
137	>	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
138	>	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
139	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
140	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
141	>
142	>	}
143	>
144	>	int Globals::globalAssign( event* the_event ){
145	>
146	>	int key;
147	>	int token;
148	>	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
149	>	char* lhs = the_event->evt.asmt.lhs;
150	>	std::string keyword(lhs);
151	>
152	>	bool result;
153	>
154	>
155	>	ParamMap::iterator i =parameters_.find(keyword);
156	>	if (i != parameters_.end()) {
157	>	if( the_type == STRING ){
158	>	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
159	>	if (!result ) {
160	>	sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() );
161	>	}
162	>	} else if( the_type == DOUBLE ){
163	>	result = i->second->setData(the_event->evt.asmt.rhs.dval);
164	>	if (!result )
165	>	sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() );
166	>	}
167	>	else if (the_type == INT ){
168	>	result = i->second->setData(the_event->evt.asmt.rhs.ival);
169	>	if (!result )
170	>	sprintf(the_event->err_msg,  "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() );
171	>
172	>	} else {
173	>
174	>	}
175	>	}
176	>
177	>	if (keyword == "nComponents" && getNComponents() > 0) {
178	>	components = new Component*[getNComponents()];
179	>	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
180	>	zConstraints = new ZconStamp*[getNZconstraints()];
181	>	}
182	>
183	>	return result;
184	>	}
185	>
186	>	int Globals::newComponent( event* the_event ){
187	>
188	>	current_component = new Component;
189	>	int index = the_event->evt.blk_index;
190	>	char err[200];
191	>
192	>	if( haveNComponents() && index < getNComponents() )
193	>	components[index] = current_component;
194	>	else{
195	>	if( haveNComponents()  ){
196	>	sprintf( err, "meta-data parsing error: %d out of nComponents range",
197	>	index );
198	>	the_event->err_msg = strdup( err );
199	>	return 0;
200	>	}
201	>	else{
202	>	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
203	>	" first component declaration." );
204	>	return 0;
205	>	}
206	>	}
207	>
208	>	return 1;
209	>	}
210	>
211	>
212	>
213	>	int Globals::componentAssign( event* the_event ){
214	>
215	>	switch( the_event->evt.asmt.asmt_type ){
216	>
217	>	case STRING:
218	>	return current_component->assignString( the_event->evt.asmt.lhs,
219	>	the_event->evt.asmt.rhs.sval,
220	>	&(the_event->err_msg));
221	>	break;
222	>
223	>	case DOUBLE:
224	>	return current_component->assignDouble( the_event->evt.asmt.lhs,
225	>	the_event->evt.asmt.rhs.dval,
226	>	&(the_event->err_msg));
227	>	break;
228	>
229	>	case INT:
230	>	return current_component->assignInt( the_event->evt.asmt.lhs,
231	>	the_event->evt.asmt.rhs.ival,
232	>	&(the_event->err_msg));
233	>	break;
234	>
235	>	default:
236	>	the_event->err_msg = strdup( "Globals error. Invalid component"
237	>	" assignment type" );
238	>	return 0;
239	>	break;
240	>	}
241	>	return 0;
242	>	}
243	>
244	>	int Globals::componentEnd( event* the_event ){
245	>
246	>	the_event->err_msg = current_component->checkMe();
247	>	if( the_event->err_msg != NULL ) return 0;
248	>
249	>	return 1;
250	>	}
251	>
252	>	int Globals::newZconstraint( event* the_event ){
253	>
254	>
255	>	int index = the_event->evt.blk_index;
256	>	char err[200];
257	>	current_zConstraint = new ZconStamp( index );
258	>
259	>	if( haveNZconstraints() && index < getNZconstraints() )
260	>	zConstraints[index] = current_zConstraint;
261	>	else{
262	>	if( haveNZconstraints() ){
263	>	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
264	>	index );
265	>	the_event->err_msg = strdup( err );
266	>	return 0;
267	>	}
268	>	else{
269	>	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
270	>	" not given before"
271	>	" first zConstraint declaration." );
272	>	return 0;
273	>	}
274	>	}
275	>
276	>	return 1;
277	>	}
278	>
279	>
280	>
281	>	int Globals::zConstraintAssign( event* the_event ){
282	>
283	>	switch( the_event->evt.asmt.asmt_type ){
284	>
285	>	case STRING:
286	>	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
287	>	the_event->evt.asmt.rhs.sval,
288	>	&(the_event->err_msg));
289	>	break;
290	>
291	>	case DOUBLE:
292	>	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
293	>	the_event->evt.asmt.rhs.dval,
294	>	&(the_event->err_msg));
295	>	break;
296	>
297	>	case INT:
298	>	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
299	>	the_event->evt.asmt.rhs.ival,
300	>	&(the_event->err_msg));
301	>	break;
302	>
303	>	default:
304	>	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
305	>	" assignment type" );
306	>	return 0;
307	>	break;
308	>	}
309	>	return 0;
310	>	}
311	>
312	>	int Globals::zConstraintEnd( event* the_event ){
313	>
314	>	the_event->err_msg = current_zConstraint->checkMe();
315	>	if( the_event->err_msg != NULL ) return 0;
316	>
317	>	return 1;
318	>	}
319	>
320	>	char* Globals::checkMe( void ){
321	>
322	>
323	>	std::string err("The following required keywords are missing:\n");
324	>	short int have_err = 0;
325	>
326	>	ParamMap::iterator i;
327	>	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
328	>	if (!i->second->isOptional() && i->second->empty()) {
329	>	err +=  i->second->getKeyword() + "\n";
330	>	}
331	>	}
332	>
333	>	CheckParameter(ForceField, isNotEmpty());
334	>	CheckParameter(NComponents,isPositive());
335	>	CheckParameter(TargetTemp, isPositive());
336	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
337	>	isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
338	>	isEqualIgnoreCase(std::string("NPTxyz")) );
339	>
340	>	CheckParameter(Dt, isPositive());
341	>	CheckParameter(RunTime, isPositive());
342	>	CheckParameter(InitialConfig, isNotEmpty());
343	>	CheckParameter(FinalConfig, isNotEmpty());
344	>	CheckParameter(NMol, isPositive());
345	>	CheckParameter(Density, isPositive());
346	>	CheckParameter(Box, isPositive());
347	>	CheckParameter(BoxX, isPositive());
348	>	CheckParameter(BoxY, isPositive());
349	>	CheckParameter(BoxZ, isPositive());
350	>	CheckParameter(SampleTime, isNonNegative());
351	>	CheckParameter(ResetTime, isNonNegative());
352	>	CheckParameter(StatusTime, isNonNegative());
353	>	CheckParameter(CutoffRadius, isPositive());
354	>	CheckParameter(SwitchingRadius, isNonNegative());
355	>	CheckParameter(Dielectric, isPositive());
356	>	CheckParameter(ThermalTime,  isNonNegative());
357	>	CheckParameter(TargetPressure,  isPositive());
358	>	CheckParameter(TauThermostat, isPositive());
359	>	CheckParameter(TauBarostat, isPositive());
360	>	CheckParameter(ZconsTime, isPositive());
361	>	CheckParameter(NZconstraints, isPositive());
362	>	CheckParameter(ZconsTol, isPositive());
363	>	//CheckParameter(ZconsForcePolicy,);
364	>	CheckParameter(Seed, isPositive());
365	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
366	>	CheckParameter(MinimizerMaxIter, isPositive());
367	>	CheckParameter(MinimizerWriteFrq, isPositive());
368	>	CheckParameter(MinimizerStepSize, isPositive());
369	>	CheckParameter(MinimizerFTol, isPositive());
370	>	CheckParameter(MinimizerGTol, isPositive());
371	>	CheckParameter(MinimizerLSTol, isPositive());
372	>	CheckParameter(MinimizerLSMaxIter, isPositive());
373	>	CheckParameter(ZconsGap, isPositive());
374	>	CheckParameter(ZconsFixtime, isPositive());
375	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
376	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
377	>	CheckParameter(ForceFieldVariant, isNotEmpty());
378	>	CheckParameter(ForceFieldFileName, isNotEmpty());
379	>	CheckParameter(ThermIntDistSpringConst, isPositive());
380	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
381	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
382	>	CheckParameter(SurfaceTension, isPositive());
383	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
384	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
385	>	//CheckParameter(StatFileFormat,);
386	>	//CheckParameter(MixingRule,);
387	>	CheckParameter(OrthoBoxTolerance, isPositive());
388	>	CheckParameter(ThermIntDistSpringConst, isPositive());
389	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
390	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
391	>	CheckParameter(DampingAlpha,isPositive());
392	>	CheckParameter(SkinThickness, isPositive());
393	>
394	>	//@todo memory leak
395	>	if( have_err )
396	>	return strdup( err.c_str() );
397	>
398	>	return NULL;
399	>
400	>
401	>	}
402	>
403	>	int Globals::globalEnd( event* the_event ){
404	>
405	>	the_event->err_msg = checkMe();
406	>	if( the_event->err_msg != NULL ) return 0;
407	>
408	>	return 1;
409	>	}

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