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

Comparing:
trunk/src/io/Globals.cpp (file contents), Revision 580 by chrisfen, Tue Aug 30 18:23:50 2005 UTC vs.
branches/development/src/io/Globals.cpp (file contents), Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	<	*
4	<	* The University of Notre Dame grants you ("Licensee") a
5	<	* non-exclusive, royalty free, license to use, modify and
6	<	* redistribute this software in source and binary code form, provided
7	<	* that the following conditions are met:
8	<	*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
19	<	*    notice, this list of conditions and the following disclaimer.
20	<	*
21	<	* 3. Redistributions in binary form must reproduce the above copyright
22	<	*    notice, this list of conditions and the following disclaimer in the
23	<	*    documentation and/or other materials provided with the
24	<	*    distribution.
25	<	*
26	<	* This software is provided "AS IS," without a warranty of any
27	<	* kind. All express or implied conditions, representations and
28	<	* warranties, including any implied warranty of merchantability,
29	<	* fitness for a particular purpose or non-infringement, are hereby
30	<	* excluded.  The University of Notre Dame and its licensors shall not
31	<	* be liable for any damages suffered by licensee as a result of
32	<	* using, modifying or distributing the software or its
33	<	* derivatives. In no event will the University of Notre Dame or its
34	<	* licensors be liable for any lost revenue, profit or data, or for
35	<	* direct, indirect, special, consequential, incidental or punitive
36	<	* damages, however caused and regardless of the theory of liability,
37	<	* arising out of the use of or inability to use software, even if the
38	<	* University of Notre Dame has been advised of the possibility of
39	<	* such damages.
40	<	*/
41	<
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_PRINTPREESURETENSOR   58
121	<	#define G_USE_UNDAMPED_WOLF 59
122	<	#define G_USE_DAMPED_WOLF   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("useReactionField", G_USERF));
166	<	command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
167	<	command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
168	<	command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
169	<	command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
170	<	command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
171	<	command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
172	<	command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
173	<	command_table.insert(CommandMapType::value_type("seed", G_SEED));
174	<	command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
175	<	command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
176	<	command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
177	<	command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
178	<	command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
179	<	command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
180	<	command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
181	<	command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
182	<	command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
183	<	command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
184	<	command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
185	<	command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
186	<	command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
187	<	command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
188	<	command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
189	<	command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
190	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
191	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
192	<	command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
193	<	command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
194	<	command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
195	<	command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
196	<	command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
197	<	command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
198	<	command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPREESURETENSOR));
199	<	command_table.insert(CommandMapType::value_type("useUndampedWolf", G_USE_UNDAMPED_WOLF));
200	<	command_table.insert(CommandMapType::value_type("useDampedWolf", G_USE_DAMPED_WOLF));
201	<
202	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
203	<	usePBC = 1; //default  periodic boundry conditions to on
204	<	useRF  = 0;
205	<	useInitTime = 0; // default to pull init time from the init file
206	<	useInitXSstate = 0; // default to pull the extended state from the init file
207	<	orthoBoxTolerance = 1E-6;
208	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
209	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
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	<	}
265	<
266	<	int Globals::newComponent( event* the_event ){
267	<
268	<	current_component = new Component;
269	<	int index = the_event->evt.blk_index;
270	<	char err[200];
271	<
272	<	if( have_n_components && index < n_components )
273	<	components[index] = current_component;
274	<	else{
275	<	if( have_n_components ){
276	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
277	<	index );
278	<	the_event->err_msg = strdup( err );
279	<	return 0;
280	<	}
281	<	else{
282	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
283	<	" first component declaration." );
284	<	return 0;
285	<	}
286	<	}
287	<
288	<	return 1;
289	<	}
290	<
291	<
292	<
293	<	int Globals::componentAssign( event* the_event ){
294	<
295	<	switch( the_event->evt.asmt.asmt_type ){
296	<
297	<	case STRING:
298	<	return current_component->assignString( the_event->evt.asmt.lhs,
299	<	the_event->evt.asmt.rhs.sval,
300	<	&(the_event->err_msg));
301	<	break;
302	<
303	<	case DOUBLE:
304	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
305	<	the_event->evt.asmt.rhs.dval,
306	<	&(the_event->err_msg));
307	<	break;
308	<
309	<	case INT:
310	<	return current_component->assignInt( the_event->evt.asmt.lhs,
311	<	the_event->evt.asmt.rhs.ival,
312	<	&(the_event->err_msg));
313	<	break;
314	<
315	<	default:
316	<	the_event->err_msg = strdup( "Globals error. Invalid component"
317	<	" assignment type" );
318	<	return 0;
319	<	break;
320	<	}
321	<	return 0;
322	<	}
323	<
324	<	int Globals::componentEnd( event* the_event ){
325	<
326	<	the_event->err_msg = current_component->checkMe();
327	<	if( the_event->err_msg != NULL ) return 0;
328	<
329	<	return 1;
330	<	}
331	<
332	<	int Globals::newZconstraint( event* the_event ){
333	<
334	<
335	<	int index = the_event->evt.blk_index;
336	<	char err[200];
337	<	current_zConstraint = new ZconStamp( index );
338	<
339	<	have_zConstraints = 1;
340	<
341	<	if( have_n_zConstraints && index < n_zConstraints )
342	<	zConstraints[index] = current_zConstraint;
343	<	else{
344	<	if( have_n_zConstraints ){
345	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
346	<	index );
347	<	the_event->err_msg = strdup( err );
348	<	return 0;
349	<	}
350	<	else{
351	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
352	<	" not given before"
353	<	" first zConstraint declaration." );
354	<	return 0;
355	<	}
356	<	}
357	<
358	<	return 1;
359	<	}
360	<
361	<
362	<
363	<	int Globals::zConstraintAssign( event* the_event ){
364	<
365	<	switch( the_event->evt.asmt.asmt_type ){
366	<
367	<	case STRING:
368	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
369	<	the_event->evt.asmt.rhs.sval,
370	<	&(the_event->err_msg));
371	<	break;
372	<
373	<	case DOUBLE:
374	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
375	<	the_event->evt.asmt.rhs.dval,
376	<	&(the_event->err_msg));
377	<	break;
378	<
379	<	case INT:
380	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
381	<	the_event->evt.asmt.rhs.ival,
382	<	&(the_event->err_msg));
383	<	break;
384	<
385	<	default:
386	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
387	<	" assignment type" );
388	<	return 0;
389	<	break;
390	<	}
391	<	return 0;
392	<	}
393	<
394	<	int Globals::zConstraintEnd( event* the_event ){
395	<
396	<	the_event->err_msg = current_zConstraint->checkMe();
397	<	if( the_event->err_msg != NULL ) return 0;
398	<
399	<	return 1;
400	<	}
401	<
402	<	int Globals::globalAssign( event* the_event ){
403	<
404	<	int key;
405	<	int token;
406	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
407	<	char* lhs = the_event->evt.asmt.lhs;
408	<	char err[300];
409	<
410	<	token = 0;
411	<
412	<	CommandMapType::iterator iter;
413	<	std::string keyword(lhs);
414	<	iter = command_table.find(keyword);
415	<	if (iter != command_table.end()) {
416	<	token = iter->second;
417	<	}
418	<
419	<	if( token ){
420	<
421	<	switch( token ){
422	<
423	<	case G_FORCEFIELD:
424	<	if( the_type == STRING ){
425	<	strcpy( force_field, the_event->evt.asmt.rhs.sval );
426	<	have_force_field = 1;
427	<	return 1;
428	<	}
429	<
430	<	the_event->err_msg =
431	<	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
432	<	return 0;
433	<	break;
434	<
435	<	case G_NCOMPONENTS:
436	<	if( the_type == STRING ){
437	<	the_event->err_msg =
438	<	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
439	<	return 0;
440	<	}
441	<
442	<	else if( the_type == DOUBLE ){
443	<	n_components = (int)the_event->evt.asmt.rhs.dval;
444	<	components = new Component*[n_components];
445	<	have_n_components = 1;
446	<	return 1;
447	<	}
448	<
449	<	else{
450	<	n_components = the_event->evt.asmt.rhs.ival;
451	<	components = new Component*[n_components];
452	<	have_n_components = 1;
453	<	return 1;
454	<	}
455	<	break;
456	<
457	<	case G_NZCONSTRAINTS:
458	<	if( the_type == STRING ){
459	<	the_event->err_msg =
460	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
461	<	return 0;
462	<	}
463	<
464	<	else if( the_type == DOUBLE ){
465	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
466	<	zConstraints = new ZconStamp*[n_zConstraints];
467	<	have_n_zConstraints = 1;
468	<	return 1;
469	<	}
470	<
471	<	else{
472	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
473	<	zConstraints = new ZconStamp*[n_zConstraints];
474	<	have_n_zConstraints = 1;
475	<	return 1;
476	<	}
477	<	break;
478	<
479	<	case G_TARGETTEMP:
480	<	switch( the_type ){
481	<
482	<	case STRING:
483	<	the_event->err_msg =
484	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
485	<	return 0;
486	<	break;
487	<
488	<	case DOUBLE:
489	<	target_temp = the_event->evt.asmt.rhs.dval;
490	<	have_target_temp = 1;
491	<	return 1;
492	<	break;
493	<
494	<	case INT:
495	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
496	<	have_target_temp = 1;
497	<	return 1;
498	<	break;
499	<
500	<	default:
501	<	the_event->err_msg =
502	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
503	<	return 0;
504	<	break;
505	<	}
506	<	break;
507	<
508	<	case G_ORTHOBOXTOLERANCE:
509	<	switch( the_type ){
510	<
511	<	case STRING:
512	<	the_event->err_msg =
513	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
514	<	return 0;
515	<	break;
516	<
517	<	case DOUBLE:
518	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
519	<	have_target_temp = 1;
520	<	return 1;
521	<	break;
522	<
523	<	case INT:
524	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
525	<	have_target_temp = 1;
526	<	return 1;
527	<	break;
528	<
529	<	default:
530	<	the_event->err_msg =
531	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
532	<	return 0;
533	<	break;
534	<	}
535	<	break;
536	<
537	<	case G_ENSEMBLE:
538	<	if( the_type == STRING ){
539	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
540	<	have_ensemble = 1;
541	<	return 1;
542	<	}
543	<
544	<	the_event->err_msg =
545	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
546	<	return 0;
547	<	break;
548	<
549	<	case G_MIXINGRULE:
550	<	if( the_type == STRING ){
551	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
552	<	return 1;
553	<	}
554	<
555	<	the_event->err_msg =
556	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
557	<	return 0;
558	<	break;
559	<
560	<	case G_DT:
561	<	switch( the_type ){
562	<
563	<	case STRING:
564	<	the_event->err_msg =
565	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
566	<	return 0;
567	<	break;
568	<
569	<	case DOUBLE:
570	<	dt = the_event->evt.asmt.rhs.dval;
571	<	have_dt = 1;
572	<	return 1;
573	<	break;
574	<
575	<	case INT:
576	<	dt = (double)the_event->evt.asmt.rhs.ival;
577	<	have_dt = 1;
578	<	return 1;
579	<	break;
580	<
581	<	default:
582	<	the_event->err_msg =
583	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
584	<	return 0;
585	<	break;
586	<	}
587	<	break;
588	<
589	<	case G_RUNTIME:
590	<	switch( the_type ){
591	<
592	<	case STRING:
593	<	the_event->err_msg =
594	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
595	<	return 0;
596	<	break;
597	<
598	<	case DOUBLE:
599	<	run_time = the_event->evt.asmt.rhs.dval;
600	<	have_run_time = 1;
601	<	return 1;
602	<	break;
603	<
604	<	case INT:
605	<	run_time = (double)the_event->evt.asmt.rhs.ival;
606	<	have_run_time = 1;
607	<	return 1;
608	<	break;
609	<
610	<	default:
611	<	the_event->err_msg =
612	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
613	<	return 0;
614	<	break;
615	<	}
616	<	break;
617	<
618	<	case G_INITIALCONFIG:
619	<	if( the_type == STRING ){
620	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
621	<	have_initial_config = 1;
622	<	return 1;
623	<	}
624	<
625	<	the_event->err_msg =
626	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
627	<	return 0;
628	<	break;
629	<
630	<	case G_FINALCONFIG:
631	<	if( the_type == STRING ){
632	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
633	<	have_final_config = 1;
634	<	return 1;
635	<	}
636	<
637	<	the_event->err_msg =
638	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
639	<	return 0;
640	<	break;
641	<
642	<	case G_NMOL:
643	<	switch( the_type ){
644	<
645	<	case STRING:
646	<	the_event->err_msg =
647	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
648	<	return 0;
649	<	break;
650	<
651	<	case DOUBLE:
652	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
653	<	have_n_mol = 1;
654	<	return 1;
655	<	break;
656	<
657	<	case INT:
658	<	n_mol = the_event->evt.asmt.rhs.ival;
659	<	have_n_mol = 1;
660	<	return 1;
661	<	break;
662	<
663	<	default:
664	<	the_event->err_msg =
665	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
666	<	return 0;
667	<	break;
668	<	}
669	<	break;
670	<
671	<	case G_DENSITY:
672	<	switch( the_type ){
673	<
674	<	case STRING:
675	<	the_event->err_msg =
676	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
677	<	return 0;
678	<	break;
679	<
680	<	case DOUBLE:
681	<	density = the_event->evt.asmt.rhs.dval;
682	<	have_density = 1;
683	<	return 1;
684	<	break;
685	<
686	<	case INT:
687	<	density = (double)the_event->evt.asmt.rhs.ival;
688	<	have_density = 1;
689	<	return 1;
690	<	break;
691	<
692	<	default:
693	<	the_event->err_msg =
694	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
695	<	return 0;
696	<	break;
697	<	}
698	<	break;
699	<
700	<	case G_BOX:
701	<	switch( the_type ){
702	<
703	<	case STRING:
704	<	the_event->err_msg =
705	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
706	<	return 0;
707	<	break;
708	<
709	<	case DOUBLE:
710	<	box = the_event->evt.asmt.rhs.dval;
711	<	have_box = 1;
712	<	return 1;
713	<	break;
714	<
715	<	case INT:
716	<	box = (double)the_event->evt.asmt.rhs.ival;
717	<	have_box = 1;
718	<	return 1;
719	<	break;
720	<
721	<	default:
722	<	the_event->err_msg =
723	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
724	<	return 0;
725	<	break;
726	<	}
727	<	break;
728	<
729	<	case G_BOXX:
730	<	switch( the_type ){
731	<
732	<	case STRING:
733	<	the_event->err_msg =
734	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
735	<	return 0;
736	<	break;
737	<
738	<	case DOUBLE:
739	<	box_x = the_event->evt.asmt.rhs.dval;
740	<	have_box_x = 1;
741	<	return 1;
742	<	break;
743	<
744	<	case INT:
745	<	box_x = (double)the_event->evt.asmt.rhs.ival;
746	<	have_box_x = 1;
747	<	return 1;
748	<	break;
749	<
750	<	default:
751	<	the_event->err_msg =
752	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
753	<	return 0;
754	<	break;
755	<	}
756	<	break;
757	<
758	<	case G_BOXY:
759	<	switch( the_type ){
760	<
761	<	case STRING:
762	<	the_event->err_msg =
763	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
764	<	return 0;
765	<	break;
766	<
767	<	case DOUBLE:
768	<	box_y = the_event->evt.asmt.rhs.dval;
769	<	have_box_y = 1;
770	<	return 1;
771	<	break;
772	<
773	<	case INT:
774	<	box_y = (double)the_event->evt.asmt.rhs.ival;
775	<	have_box_y = 1;
776	<	return 1;
777	<	break;
778	<
779	<	default:
780	<	the_event->err_msg =
781	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
782	<	return 0;
783	<	break;
784	<	}
785	<	break;
786	<
787	<	case G_BOXZ:
788	<	switch( the_type ){
789	<
790	<	case STRING:
791	<	the_event->err_msg =
792	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
793	<	return 0;
794	<	break;
795	<
796	<	case DOUBLE:
797	<	box_z = the_event->evt.asmt.rhs.dval;
798	<	have_box_z = 1;
799	<	return 1;
800	<	break;
801	<
802	<	case INT:
803	<	box_z = (double)the_event->evt.asmt.rhs.ival;
804	<	have_box_z = 1;
805	<	return 1;
806	<	break;
807	<
808	<	default:
809	<	the_event->err_msg =
810	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
811	<	return 0;
812	<	break;
813	<	}
814	<	break;
815	<
816	<	case G_SAMPLETIME:
817	<	switch( the_type ){
818	<
819	<	case STRING:
820	<	the_event->err_msg =
821	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
822	<	return 0;
823	<	break;
824	<
825	<	case DOUBLE:
826	<	sample_time = the_event->evt.asmt.rhs.dval;
827	<	have_sample_time = 1;
828	<	return 1;
829	<	break;
830	<
831	<	case INT:
832	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
833	<	have_sample_time = 1;
834	<	return 1;
835	<	break;
836	<
837	<	default:
838	<	the_event->err_msg =
839	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
840	<	return 0;
841	<	break;
842	<	}
843	<	break;
844	<
845	<	case G_STATUSTIME:
846	<	switch( the_type ){
847	<
848	<	case STRING:
849	<	the_event->err_msg =
850	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
851	<	return 0;
852	<	break;
853	<
854	<	case DOUBLE:
855	<	status_time = the_event->evt.asmt.rhs.dval;
856	<	have_status_time = 1;
857	<	return 1;
858	<	break;
859	<
860	<	case INT:
861	<	status_time = (double)the_event->evt.asmt.rhs.ival;
862	<	have_status_time = 1;
863	<	return 1;
864	<	break;
865	<
866	<	default:
867	<	the_event->err_msg =
868	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
869	<	return 0;
870	<	break;
871	<	}
872	<	break;
873	<
874	<	case G_RESETTIME:
875	<	switch( the_type ){
876	<
877	<	case STRING:
878	<	the_event->err_msg =
879	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
880	<	return 0;
881	<	break;
882	<
883	<	case DOUBLE:
884	<	resetTime = the_event->evt.asmt.rhs.dval;
885	<	have_reset_time = 1;
886	<	return 1;
887	<	break;
888	<
889	<	case INT:
890	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
891	<	have_reset_time = 1;
892	<	return 1;
893	<	break;
894	<
895	<	default:
896	<	the_event->err_msg =
897	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
898	<	return 0;
899	<	break;
900	<	}
901	<	break;
902	<
903	<	case G_THERMALTIME:
904	<	switch( the_type ){
905	<
906	<	case STRING:
907	<	the_event->err_msg =
908	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
909	<	return 0;
910	<	break;
911	<
912	<	case DOUBLE:
913	<	thermal_time = the_event->evt.asmt.rhs.dval;
914	<	have_thermal_time = 1;
915	<	return 1;
916	<	break;
917	<
918	<	case INT:
919	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
920	<	have_thermal_time = 1;
921	<	return 1;
922	<	break;
923	<
924	<	default:
925	<	the_event->err_msg =
926	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
927	<	return 0;
928	<	break;
929	<	}
930	<	break;
931	<
932	<	case G_RCUT:
933	<	switch( the_type ){
934	<
935	<	case STRING:
936	<	the_event->err_msg =
937	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
938	<	return 0;
939	<	break;
940	<
941	<	case DOUBLE:
942	<	rcut = the_event->evt.asmt.rhs.dval;
943	<	have_rcut = 1;
944	<	return 1;
945	<	break;
946	<
947	<	case INT:
948	<	rcut = (double)the_event->evt.asmt.rhs.ival;
949	<	have_rcut = 1;
950	<	return 1;
951	<	break;
952	<
953	<	default:
954	<	the_event->err_msg =
955	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
956	<	return 0;
957	<	break;
958	<	}
959	<	break;
960	<
961	<	case G_RSW:
962	<	switch( the_type ){
963	<
964	<	case STRING:
965	<	the_event->err_msg =
966	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
967	<	return 0;
968	<	break;
969	<
970	<	case DOUBLE:
971	<	rsw = the_event->evt.asmt.rhs.dval;
972	<	have_rsw = 1;
973	<	return 1;
974	<	break;
975	<
976	<	case INT:
977	<	rsw = (double)the_event->evt.asmt.rhs.ival;
978	<	have_rsw = 1;
979	<	return 1;
980	<	break;
981	<
982	<	default:
983	<	the_event->err_msg =
984	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
985	<	return 0;
986	<	break;
987	<	}
988	<	break;
989	<
990	<	case G_DIELECTRIC:
991	<	switch( the_type ){
992	<
993	<	case STRING:
994	<	the_event->err_msg =
995	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
996	<	return 0;
997	<	break;
998	<
999	<	case DOUBLE:
1000	<	dielectric = the_event->evt.asmt.rhs.dval;
1001	<	have_dielectric = 1;
1002	<	return 1;
1003	<	break;
1004	<
1005	<	case INT:
1006	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1007	<	have_dielectric = 1;
1008	<	return 1;
1009	<	break;
1010	<
1011	<	default:
1012	<	the_event->err_msg =
1013	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1014	<	return 0;
1015	<	break;
1016	<	}
1017	<	break;
1018	<
1019	<	case G_TEMPSET:
1020	<	if( the_type == STRING ){
1021	<
1022	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1023	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1024	<	else{
1025	<	the_event->err_msg =
1026	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1027	<	return 0;
1028	<	}
1029	<	have_tempSet = 1;
1030	<	return 1;
1031	<	}
1032	<
1033	<	the_event->err_msg =
1034	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1035	<	return 0;
1036	<	break;
1037	<
1038	<	case G_USEINITTIME:
1039	<	if( the_type == STRING ){
1040	<
1041	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1042	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1043	<	else{
1044	<	the_event->err_msg =
1045	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1046	<	return 0;
1047	<	}
1048	<	return 1;
1049	<	}
1050	<
1051	<	the_event->err_msg =
1052	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1053	<	return 0;
1054	<	break;
1055	<
1056	<	case G_USEINIT_XS_STATE:
1057	<	if( the_type == STRING ){
1058	<
1059	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1060	<	useInitXSstate = 1;
1061	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1062	<	useInitXSstate = 0;
1063	<	else{
1064	<	the_event->err_msg =
1065	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1066	<	return 0;
1067	<	}
1068	<	return 1;
1069	<	}
1070	<
1071	<	the_event->err_msg =
1072	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1073	<	return 0;
1074	<	break;
1075	<
1076	<	case G_USEPBC:
1077	<	if( the_type == STRING ){
1078	<
1079	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1080	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1081	<	else{
1082	<	the_event->err_msg =
1083	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1084	<	return 0;
1085	<	}
1086	<	return 1;
1087	<	}
1088	<
1089	<	the_event->err_msg =
1090	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1091	<	return 0;
1092	<	break;
1093	<
1094	<	case G_USERF:
1095	<	if( the_type == STRING ){
1096	<
1097	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1098	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1099	<	else{
1100	<	the_event->err_msg =
1101	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1102	<	return 0;
1103	<	}
1104	<	return 1;
1105	<	}
1106	<
1107	<	the_event->err_msg =
1108	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1109	<	return 0;
1110	<	break;
1111	<
1112	<	case G_TARGETPRESSURE:
1113	<	switch( the_type ){
1114	<
1115	<	case STRING:
1116	<	the_event->err_msg =
1117	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1118	<	return 0;
1119	<	break;
1120	<
1121	<	case DOUBLE:
1122	<	target_pressure = the_event->evt.asmt.rhs.dval;
1123	<	have_target_pressure = 1;
1124	<	return 1;
1125	<	break;
1126	<
1127	<	case INT:
1128	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1129	<	have_target_pressure = 1;
1130	<	return 1;
1131	<	break;
1132	<
1133	<	default:
1134	<	the_event->err_msg =
1135	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1136	<	return 0;
1137	<	break;
1138	<	}
1139	<	break;
1140	<
1141	<	case G_TAUTHERMOSTAT:
1142	<	switch( the_type ){
1143	<
1144	<	case STRING:
1145	<	the_event->err_msg =
1146	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1147	<	return 0;
1148	<	break;
1149	<
1150	<	case DOUBLE:
1151	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1152	<	have_tau_thermostat = 1;
1153	<	return 1;
1154	<	break;
1155	<
1156	<	case INT:
1157	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1158	<	have_tau_thermostat = 1;
1159	<	return 1;
1160	<	break;
1161	<
1162	<	default:
1163	<	the_event->err_msg =
1164	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1165	<	return 0;
1166	<	break;
1167	<	}
1168	<	break;
1169	<
1170	<	case G_TAUBAROSTAT:
1171	<	switch( the_type ){
1172	<
1173	<	case STRING:
1174	<	the_event->err_msg =
1175	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1176	<	return 0;
1177	<	break;
1178	<
1179	<	case DOUBLE:
1180	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1181	<	have_tau_barostat = 1;
1182	<	return 1;
1183	<	break;
1184	<
1185	<	case INT:
1186	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1187	<	have_tau_barostat = 1;
1188	<	return 1;
1189	<	break;
1190	<
1191	<	default:
1192	<	the_event->err_msg =
1193	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1194	<	return 0;
1195	<	break;
1196	<	}
1197	<	break;
1198	<
1199	<	case G_ZCONSTIME:
1200	<	switch( the_type ){
1201	<
1202	<	case STRING:
1203	<	the_event->err_msg =
1204	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1205	<	return 0;
1206	<	break;
1207	<
1208	<	case DOUBLE:
1209	<	zcons_time = the_event->evt.asmt.rhs.dval;
1210	<	have_zcons_time = 1;
1211	<	return 1;
1212	<	break;
1213	<
1214	<	case INT:
1215	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1216	<	have_zcons_time = 1;
1217	<	return 1;
1218	<	break;
1219	<
1220	<	default:
1221	<	the_event->err_msg =
1222	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1223	<	return 0;
1224	<	break;
1225	<	}
1226	<	break;
1227	<
1228	<	case G_ZCONSTOL:
1229	<	switch( the_type ){
1230	<
1231	<	case STRING:
1232	<	the_event->err_msg =
1233	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1234	<	return 0;
1235	<	break;
1236	<
1237	<	case DOUBLE:
1238	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1239	<	have_zcons_tol = 1;
1240	<	return 1;
1241	<	break;
1242	<
1243	<	case INT:
1244	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1245	<	have_zcons_tol = 1;
1246	<	return 1;
1247	<	break;
1248	<
1249	<	default:
1250	<	the_event->err_msg =
1251	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1252	<	return 0;
1253	<	break;
1254	<	}
1255	<	break;
1256	<
1257	<	case G_ZCONSFORCEPOLICY:
1258	<	switch( the_type ){
1259	<
1260	<	case STRING:
1261	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1262	<
1263	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1264	<	{
1265	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1266	<	}
1267	<	have_zcons_force_policy = 1;
1268	<	return 1;
1269	<	break;
1270	<
1271	<	case DOUBLE:
1272	<	the_event->err_msg =
1273	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1274	<	return 0;
1275	<	break;
1276	<
1277	<	case INT:
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	<	default:
1284	<	the_event->err_msg =
1285	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1286	<	return 0;
1287	<	break;
1288	<	}
1289	<	break;
1290	<
1291	<	case G_ZCONSGAP:
1292	<	switch( the_type ){
1293	<
1294	<	case STRING:
1295	<	the_event->err_msg =
1296	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1297	<	return 0;
1298	<	break;
1299	<
1300	<	case DOUBLE:
1301	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1302	<	have_zcons_gap= 1;
1303	<	return 1;
1304	<	break;
1305	<
1306	<	case INT:
1307	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1308	<	have_zcons_gap= 1;
1309	<	return 1;
1310	<	break;
1311	<
1312	<	default:
1313	<	the_event->err_msg =
1314	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1315	<	return 0;
1316	<	break;
1317	<	}
1318	<	break;
1319	<
1320	<	case G_ZCONSFIXTIME:
1321	<	switch( the_type ){
1322	<
1323	<	case STRING:
1324	<	the_event->err_msg =
1325	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1326	<	return 0;
1327	<	break;
1328	<
1329	<	case DOUBLE:
1330	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1331	<	have_zcons_fixtime= 1;
1332	<	return 1;
1333	<	break;
1334	<
1335	<	case INT:
1336	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1337	<	have_zcons_fixtime= 1;
1338	<	return 1;
1339	<	break;
1340	<
1341	<	default:
1342	<	the_event->err_msg =
1343	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1344	<	return 0;
1345	<	break;
1346	<	}
1347	<	break;
1348	<
1349	<	case G_ZCONSUSINGSMD:
1350	<	switch( the_type ){
1351	<
1352	<	case STRING:
1353	<	the_event->err_msg =
1354	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1355	<	return 0;
1356	<	break;
1357	<
1358	<	case DOUBLE:
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 INT:
1365	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1366	<	have_zcons_using_smd= 1;
1367	<	return 1;
1368	<	break;
1369	<
1370	<	default:
1371	<	the_event->err_msg =
1372	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1373	<	return 0;
1374	<	break;
1375	<	}
1376	<	break;
1377	<
1378	<	case G_MINIMIZER:
1379	<	switch( the_type ){
1380	<
1381	<	case STRING:
1382	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1383	<
1384	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1385	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1386	<	}
1387	<	have_minimizer= 1;
1388	<	return 1;
1389	<	break;
1390	<
1391	<	case DOUBLE:
1392	<	the_event->err_msg =
1393	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1394	<	return 0;
1395	<	break;
1396	<
1397	<	case INT:
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	<	default:
1404	<	the_event->err_msg =
1405	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1406	<	return 0;
1407	<	break;
1408	<	}
1409	<	break;
1410	<
1411	<	case G_MIN_MAXITER:
1412	<	switch( the_type ){
1413	<
1414	<	case STRING:
1415	<	the_event->err_msg =
1416	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1417	<	return 1;
1418	<	break;
1419	<
1420	<	case DOUBLE:
1421	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1422	<	have_minimizer_maxiteration = 1;
1423	<	return 1;
1424	<	break;
1425	<
1426	<	case INT:
1427	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1428	<	have_minimizer_maxiteration = 1;
1429	<	return 1;
1430	<	break;
1431	<
1432	<	default:
1433	<	the_event->err_msg =
1434	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1435	<	return 0;
1436	<	break;
1437	<	}
1438	<	break;
1439	<
1440	<	case G_MIN_WRITEFRQ:
1441	<	switch( the_type ){
1442	<
1443	<	case STRING:
1444	<	the_event->err_msg =
1445	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1446	<	return 1;
1447	<	break;
1448	<
1449	<	case DOUBLE:
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 INT:
1456	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1457	<	have_minimizer_writefrq = 1;
1458	<	return 1;
1459	<	break;
1460	<
1461	<	default:
1462	<	the_event->err_msg =
1463	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1464	<	return 0;
1465	<	break;
1466	<	}
1467	<	break;
1468	<
1469	<	case G_MIN_STEPSIZE:
1470	<	switch( the_type ){
1471	<
1472	<	case STRING:
1473	<	the_event->err_msg =
1474	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1475	<	return 1;
1476	<	break;
1477	<
1478	<	case DOUBLE:
1479	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1480	<	have_minimizer_stepsize = 1;
1481	<	return 1;
1482	<	break;
1483	<
1484	<	case INT:
1485	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1486	<	have_minimizer_stepsize = 1;
1487	<	return 1;
1488	<	break;
1489	<
1490	<	default:
1491	<	the_event->err_msg =
1492	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1493	<	return 0;
1494	<	break;
1495	<	}
1496	<	break;
1497	<
1498	<	case G_MIN_FTOL:
1499	<	switch( the_type ){
1500	<
1501	<	case STRING:
1502	<	the_event->err_msg =
1503	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1504	<	return 1;
1505	<	break;
1506	<
1507	<	case DOUBLE:
1508	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1509	<	have_minimizer_ftol = 1;
1510	<	return 1;
1511	<	break;
1512	<
1513	<	case INT:
1514	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1515	<	have_minimizer_ftol = 1;
1516	<	return 1;
1517	<	break;
1518	<
1519	<	default:
1520	<	the_event->err_msg =
1521	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1522	<	return 0;
1523	<	break;
1524	<	}
1525	<	break;
1526	<
1527	<	case G_MIN_GTOL:
1528	<	switch( the_type ){
1529	<
1530	<	case STRING:
1531	<	the_event->err_msg =
1532	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1533	<	return 1;
1534	<	break;
1535	<
1536	<	case DOUBLE:
1537	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1538	<	have_minimizer_gtol = 1;
1539	<	return 1;
1540	<	break;
1541	<
1542	<	case INT:
1543	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1544	<	have_minimizer_gtol = 1;
1545	<	return 1;
1546	<	break;
1547	<
1548	<	default:
1549	<	the_event->err_msg =
1550	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1551	<	return 0;
1552	<	break;
1553	<	}
1554	<	break;
1555	<
1556	<	case G_MIN_LSMAXITER:
1557	<	switch( the_type ){
1558	<
1559	<	case STRING:
1560	<	the_event->err_msg =
1561	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1562	<	return 1;
1563	<	break;
1564	<
1565	<	case DOUBLE:
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 INT:
1572	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1573	<	have_minimizer_ls_maxiteration = 1;
1574	<	return 1;
1575	<	break;
1576	<
1577	<	default:
1578	<	the_event->err_msg =
1579	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1580	<	return 0;
1581	<	break;
1582	<	}
1583	<	break;
1584	<
1585	<	case G_MIN_LSTOL:
1586	<	switch( the_type ){
1587	<
1588	<	case STRING:
1589	<	the_event->err_msg =
1590	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1591	<	return 1;
1592	<	break;
1593	<
1594	<	case DOUBLE:
1595	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1596	<	have_minimizer_ls_tol = 1;
1597	<	return 1;
1598	<	break;
1599	<
1600	<	case INT:
1601	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1602	<	have_minimizer_ls_tol = 1;
1603	<	return 1;
1604	<	break;
1605	<
1606	<	default:
1607	<	the_event->err_msg =
1608	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1609	<	return 0;
1610	<	break;
1611	<	}
1612	<	break;
1613	<
1614	<	// add more token cases here.
1615	<	case G_SEED:
1616	<	switch( the_type ){
1617	<
1618	<	case STRING:
1619	<	the_event->err_msg =
1620	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1621	<	return 0;
1622	<	return 0;
1623	<	break;
1624	<
1625	<	case DOUBLE:
1626	<	have_seed = 1;
1627	<	seed = (int)the_event->evt.asmt.rhs.dval;
1628	<	return 1;
1629	<	break;
1630	<
1631	<	case INT:
1632	<	have_seed = 1;
1633	<	seed =  the_event->evt.asmt.rhs.ival ;
1634	<	return 1;
1635	<	break;
1636	<
1637	<	default:
1638	<	the_event->err_msg =
1639	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1640	<	return 0;
1641	<	break;
1642	<	}
1643	<	break;
1644	<
1645	<	case G_USE_SOLID_THERM_INT:
1646	<	if( the_type == STRING ){
1647	<
1648	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1649	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1650	<	else{
1651	<	the_event->err_msg =
1652	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1653	<	return 0;
1654	<	}
1655	<	return 1;
1656	<	}
1657	<
1658	<	the_event->err_msg =
1659	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1660	<	return 0;
1661	<	break;
1662	<
1663	<	case G_USE_LIQUID_THERM_INT:
1664	<	if( the_type == STRING ){
1665	<
1666	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1667	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1668	<	else{
1669	<	the_event->err_msg =
1670	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1671	<	return 0;
1672	<	}
1673	<	return 1;
1674	<	}
1675	<
1676	<	the_event->err_msg =
1677	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1678	<	return 0;
1679	<	break;
1680	<
1681	<	case G_THERM_INT_LAMBDA:
1682	<	switch( the_type ){
1683	<
1684	<	case STRING:
1685	<	the_event->err_msg =
1686	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1687	<	return 1;
1688	<	break;
1689	<
1690	<	case DOUBLE:
1691	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1692	<	have_thermodynamic_integration_lambda = 1;
1693	<	return 1;
1694	<	break;
1695	<
1696	<	case INT:
1697	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1698	<	have_thermodynamic_integration_lambda = 1;
1699	<	return 1;
1700	<	break;
1701	<
1702	<	default:
1703	<	the_event->err_msg =
1704	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1705	<	return 0;
1706	<	break;
1707	<	}
1708	<	break;
1709	<
1710	<	case G_THERM_INT_K:
1711	<	switch( the_type ){
1712	<
1713	<	case STRING:
1714	<	the_event->err_msg =
1715	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1716	<	return 1;
1717	<	break;
1718	<
1719	<	case DOUBLE:
1720	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1721	<	have_thermodynamic_integration_k = 1;
1722	<	return 1;
1723	<	break;
1724	<
1725	<	case INT:
1726	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1727	<	have_thermodynamic_integration_k = 1;
1728	<	return 1;
1729	<	break;
1730	<
1731	<	default:
1732	<	the_event->err_msg =
1733	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1734	<	return 0;
1735	<	break;
1736	<	}
1737	<	break;
1738	<
1739	<	case G_FORCEFIELD_VARIANT:
1740	<	if( the_type == STRING ){
1741	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1742	<	have_forcefield_variant = 1;
1743	<	return 1;
1744	<	}
1745	<
1746	<	the_event->err_msg =
1747	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1748	<	return 0;
1749	<	break;
1750	<	// add more token cases here.
1751	<
1752	<	case G_FORCEFIELD_FILENAME:
1753	<	if( the_type == STRING ){
1754	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1755	<	have_forcefield_filename = 1;
1756	<	return 1;
1757	<	}
1758	<
1759	<	the_event->err_msg =
1760	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1761	<	return 0;
1762	<	break;
1763	<
1764	<	case G_THERM_INT_DIST_SPRING:
1765	<	switch( the_type ){
1766	<
1767	<	case STRING:
1768	<	the_event->err_msg =
1769	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1770	<	return 1;
1771	<	break;
1772	<
1773	<	case DOUBLE:
1774	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1775	<	have_dist_spring_constant = 1;
1776	<	return 1;
1777	<	break;
1778	<
1779	<	case INT:
1780	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1781	<	have_dist_spring_constant = 1;
1782	<	return 1;
1783	<	break;
1784	<
1785	<	default:
1786	<	the_event->err_msg =
1787	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1788	<	return 0;
1789	<	break;
1790	<	}
1791	<	break;
1792	<
1793	<	case G_THERM_INT_THETA_SPRING:
1794	<	switch( the_type ){
1795	<
1796	<	case STRING:
1797	<	the_event->err_msg =
1798	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1799	<	return 1;
1800	<	break;
1801	<
1802	<	case DOUBLE:
1803	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1804	<	have_theta_spring_constant = 1;
1805	<	return 1;
1806	<	break;
1807	<
1808	<	case INT:
1809	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1810	<	have_theta_spring_constant = 1;
1811	<	return 1;
1812	<	break;
1813	<
1814	<	default:
1815	<	the_event->err_msg =
1816	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1817	<	return 0;
1818	<	break;
1819	<	}
1820	<	break;
1821	<
1822	<	case G_THERM_INT_OMEGA_SPRING:
1823	<	switch( the_type ){
1824	<
1825	<	case STRING:
1826	<	the_event->err_msg =
1827	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1828	<	return 1;
1829	<	break;
1830	<
1831	<	case DOUBLE:
1832	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1833	<	have_omega_spring_constant = 1;
1834	<	return 1;
1835	<	break;
1836	<
1837	<	case INT:
1838	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1839	<	have_omega_spring_constant = 1;
1840	<	return 1;
1841	<	break;
1842	<
1843	<	default:
1844	<	the_event->err_msg =
1845	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1846	<	return 0;
1847	<	break;
1848	<	}
1849	<	break;
1850	<
1851	<	case G_SURFACETENSION:
1852	<	switch( the_type ){
1853	<
1854	<	case STRING:
1855	<	the_event->err_msg =
1856	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1857	<	return 1;
1858	<	break;
1859	<
1860	<	case DOUBLE:
1861	<	surface_tension= the_event->evt.asmt.rhs.dval;
1862	<	have_surface_tension = 1;
1863	<	return 1;
1864	<	break;
1865	<
1866	<	case INT:
1867	<	surface_tension = (double)the_event->evt.asmt.rhs.dval;
1868	<	have_surface_tension = 1;
1869	<	return 1;
1870	<	break;
1871	<
1872	<	default:
1873	<	the_event->err_msg =
1874	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1875	<	return 0;
1876	<	break;
1877	<	}
1878	<	break;
1879	<
1880	<	case G_PRINTPREESURETENSOR:
1881	<	if( the_type == STRING ){
1882	<
1883	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1884	<	have_print_pressure_tensor= 1;
1885	<	print_pressure_tensor = 1;
1886	<	} else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1887	<	have_print_pressure_tensor= 1;
1888	<	print_pressure_tensor = 0;
1889	<	} else{
1890	<	the_event->err_msg =
1891	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1892	<	return 0;
1893	<	}
1894	<	return 1;
1895	<	}
1896	<
1897	<	the_event->err_msg =
1898	<	strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1899	<	return 0;
1900	<	break;
1901	<
1902	<	case G_USE_UNDAMPED_WOLF:
1903	<	if( the_type == STRING ){
1904	<
1905	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useUndampedWolf = 1;
1906	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useUndampedWolf = 0;
1907	<	else{
1908	<	the_event->err_msg =
1909	<	strdup( "Error in parsing meta-data file!\n\tuseUndampedWolf was not \"true\" or \"false\".\n" );
1910	<	return 0;
1911	<	}
1912	<	return 1;
1913	<	}
1914	<
1915	<	the_event->err_msg =
1916	<	strdup( "Error in parsing meta-data file!\n\tuseUndampedWolf was not \"true\" or \"false\".\n" );
1917	<	return 0;
1918	<	break;
1919	<
1920	<	case G_USE_DAMPED_WOLF:
1921	<	if( the_type == STRING ){
1922	<
1923	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useDampedWolf = 1;
1924	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useDampedWolf = 0;
1925	<	else{
1926	<	the_event->err_msg =
1927	<	strdup( "Error in parsing meta-data file!\n\tuseDampedWolf was not \"true\" or \"false\".\n" );
1928	<	return 0;
1929	<	}
1930	<	return 1;
1931	<	}
1932	<
1933	<	the_event->err_msg =
1934	<	strdup( "Error in parsing meta-data file!\n\tuseDampedWolf was not \"true\" or \"false\".\n" );
1935	<	return 0;
1936	<	break;
1937	<
1938	<
1939	<	// add more token cases here.
1940	<	}
1941	<	}
1942	<
1943	<	switch( the_type ){
1944	<
1945	<	case STRING:
1946	<	sprintf( err,
1947	<	"\tUnrecognized assignment:\n"
1948	<	"\t\t-> %s = %s\n",
1949	<	lhs, the_event->evt.asmt.rhs.sval );
1950	<	break;
1951	<
1952	<	case DOUBLE:
1953	<	sprintf( err,
1954	<	"\tUnrecognized assignment:\n"
1955	<	"\t\t-> %s = %lf\n",
1956	<	lhs, the_event->evt.asmt.rhs.dval );
1957	<	break;
1958	<
1959	<	case INT:
1960	<	sprintf( err,
1961	<	"\tUnrecognized assignment:\n"
1962	<	"\t\t-> %s = %d\n",
1963	<	lhs, the_event->evt.asmt.rhs.ival );
1964	<	break;
1965	<
1966	<	default:
1967	<	sprintf( err,
1968	<	"\tUnrecognized assignment:\n"
1969	<	"\t\t-> %s = ?\n",
1970	<	lhs );
1971	<	break;
1972	<	}
1973	<
1974	<	the_event->err_msg = strdup( err );
1975	<	return 0;
1976	<	}
1977	<
1978	<	char* Globals::checkMe( void ){
1979	<
1980	<	char err[300];
1981	<	short int have_err = 0;
1982	<
1983	<	strcpy( err, "The following required keywords are missing:\n" );
1984	<
1985	<	if( !have_force_field ){
1986	<	strcat( err, "\t\t->forceField\n" );
1987	<	have_err= 1;
1988	<	}
1989	<
1990	<	if( !have_n_components ){
1991	<	strcat( err, "\t\t->nComponents\n" );
1992	<	have_err= 1;
1993	<	}
1994	<
1995	<
1996	<	if ( !have_ensemble ) {
1997	<	// I'm not doing MD:
1998	<	if ( !have_minimizer ) {
1999	<	// I'm not doing MD or minimization:
2000	<	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
2001	<	have_err = 1;
2002	<	} else {
2003	<	// I'm a minimizer:
2004	<	}
2005	<	} else {
2006	<	// I *am* doing MD:
2007	<	if( !have_dt ){
2008	<	strcat( err, "\t\t->dt (timestep in fs)\n" );
2009	<	have_err= 1;
2010	<	}
2011	<	if( !have_run_time ){
2012	<	strcat( err, "\t\t->runTime (total run time in fs)\n" );
2013	<	have_err= 1;
2014	<	}
2015	<	}
2016	<
2017	<	if( have_err ) return strdup( err );
2018	<
2019	<	return NULL;
2020	<	}
2021	<
2022	<	int Globals::globalEnd( event* the_event ){
2023	<
2024	<	the_event->err_msg = checkMe();
2025	<	if( the_event->err_msg != NULL ) return 0;
2026	<
2027	<	return 1;
2028	<	}
2029	<
2	>	* Copyright (c) 2005, 2010 The University of Notre Dame. All Rights Reserved.
3	>	*
4	>	* The University of Notre Dame grants you ("Licensee") a
5	>	* non-exclusive, royalty free, license to use, modify and
6	>	* redistribute this software in source and binary code form, provided
7	>	* that the following conditions are met:
8	>	*
9	>	* 1. Redistributions of source code must retain the above copyright
10	>	*    notice, this list of conditions and the following disclaimer.
11	>	*
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13	>	*    notice, this list of conditions and the following disclaimer in the
14	>	*    documentation and/or other materials provided with the
15	>	*    distribution.
16	>	*
17	>	* This software is provided "AS IS," without a warranty of any
18	>	* kind. All express or implied conditions, representations and
19	>	* warranties, including any implied warranty of merchantability,
20	>	* fitness for a particular purpose or non-infringement, are hereby
21	>	* excluded.  The University of Notre Dame and its licensors shall not
22	>	* be liable for any damages suffered by licensee as a result of
23	>	* using, modifying or distributing the software or its
24	>	* derivatives. In no event will the University of Notre Dame or its
25	>	* licensors be liable for any lost revenue, profit or data, or for
26	>	* direct, indirect, special, consequential, incidental or punitive
27	>	* damages, however caused and regardless of the theory of liability,
28	>	* arising out of the use of or inability to use software, even if the
29	>	* University of Notre Dame has been advised of the possibility of
30	>	* such damages.
31	>	*
32	>	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	>	* research, please cite the appropriate papers when you publish your
34	>	* work.  Good starting points are:
35	>	*
36	>	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	>	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	>	*/
42	>
43	>	#include <stdlib.h>
44	>	#include <stdio.h>
45	>	#include <string.h>
46	>	#include <string>
47	>
48	>	#include "io/Globals.hpp"
49	>	#include "io/ParamConstraint.hpp"
50	>	#include "utils/MemoryUtils.hpp"
51	>	#include "utils/simError.h"
52	>
53	>	namespace OpenMD {
54	>	Globals::Globals() {
55	>	DefineParameter(ForceField, "forceField")
56	>
57	>	DefineOptionalParameter(TargetTemp, "targetTemp");
58	>	DefineOptionalParameter(Ensemble, "ensemble");
59	>	DefineOptionalParameter(Dt, "dt");
60	>	DefineOptionalParameter(RunTime, "runTime");
61	>	DefineOptionalParameter(FinalConfig, "finalConfig");
62	>	DefineOptionalParameter(SampleTime, "sampleTime");
63	>	DefineOptionalParameter(ResetTime, "resetTime");
64	>	DefineOptionalParameter(StatusTime, "statusTime");
65	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
66	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
67	>	DefineOptionalParameter(TempSet, "tempSet");
68	>	DefineOptionalParameter(ThermalTime, "thermalTime");
69	>	DefineOptionalParameter(TargetPressure, "targetPressure");
70	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
71	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
72	>	DefineOptionalParameter(ZconsTime, "zconsTime");
73	>	DefineOptionalParameter(ZconsTol, "zconsTol");
74	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
75	>	DefineOptionalParameter(Seed, "seed");
76	>	DefineOptionalParameter(Minimizer, "minimizer");
77	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
78	>	DefineOptionalParameter(MinimizerWriteFreq, "minimizerWriteFreq");
79	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
80	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
81	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
82	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
83	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
84	>	DefineOptionalParameter(ZconsGap, "zconsGap");
85	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
86	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
87	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
88	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
89	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
90	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
91	>	DefineOptionalParameter(DampingAlpha, "dampingAlpha");
92	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
93	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
94	>	DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
95	>	DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
96	>	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
97	>	DefineOptionalParameter(HydroPropFile, "HydroPropFile");
98	>	DefineOptionalParameter(Viscosity, "viscosity");
99	>	DefineOptionalParameter(BeadSize, "beadSize");
100	>	DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
101	>	DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
102	>	DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
103	>	DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
104	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
105	>	DefineOptionalParameter(MTM_Ce, "MTM_Ce");
106	>	DefineOptionalParameter(MTM_G, "MTM_G");
107	>	DefineOptionalParameter(MTM_Io, "MTM_Io");
108	>	DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
109	>	DefineOptionalParameter(MTM_R, "MTM_R");
110	>	DefineOptionalParameter(Alpha, "alpha");
111	>
112	>
113	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
114	>	DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
115	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
116	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
117	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
118	>	DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE");
119	>	DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
120	>	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
121	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", false);
122	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", false);
123	>	DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", false);
124	>	DefineOptionalParameterWithDefaultValue(OutputElectricField, "outputElectricField", false);
125	>	DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false);
126	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
127	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
128	>	DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
129	>	DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
130	>
131	>	DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
132	>	DefineOptionalParameterWithDefaultValue(RNEMD_exchangeTime, "RNEMD_exchangeTime", 100.0);
133	>	DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16);
134	>	DefineOptionalParameterWithDefaultValue(RNEMD_logWidth, "RNEMD_logWidth", 16);
135	>	DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
136	>	DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
137	>	DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
138	>	DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
139	>	DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
140	>	DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
141	>	DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
142	>	DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
143	>	DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
144	>	DefineOptionalParameterWithDefaultValue(FlucQPropagator, "flucQ.propagator", "NVT");
145	>	DefineOptionalParameterWithDefaultValue(FlucQFriction, "flucQ.friction", 1600.0);
146	>	DefineOptionalParameterWithDefaultValue(FlucQTolerance, "flucQ.tolerance", 1.0e-6);
147	>	DefineOptionalParameterWithDefaultValue(FlucQMaxIterations, "flucQ.maxIterations", 100);
148	>	DefineOptionalParameterWithDefaultValue(FlucQTargetTemp, "flucQ.targetTemp", 1.0e-6);
149	>	DefineOptionalParameterWithDefaultValue(FlucQtauThermostat, "flucQ.tauThermostat", 10.0);
150	>
151	>	deprecatedKeywords_.insert("nComponents");
152	>	deprecatedKeywords_.insert("nZconstraints");
153	>	deprecatedKeywords_.insert("initialConfig");
154	>	deprecatedKeywords_.insert("thermIntDistSpringConst");
155	>	deprecatedKeywords_.insert("thermIntThetaSpringConst");
156	>	deprecatedKeywords_.insert("thermIntOmegaSpringConst");
157	>	deprecatedKeywords_.insert("useSolidThermInt");
158	>	deprecatedKeywords_.insert("useLiquidThermInt");
159	>
160	>	}
161	>
162	>	Globals::~Globals() {
163	>	MemoryUtils::deletePointers(components_);
164	>	MemoryUtils::deletePointers(zconstraints_);
165	>	MemoryUtils::deletePointers(restraints_);
166	>	}
167	>
168	>	void Globals::validate() {
169	>	DataHolder::validate();
170	>
171	>	CheckParameter(ForceField, isNotEmpty());
172	>	CheckParameter(TargetTemp, isPositive());
173	>	CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD"));
174	>	CheckParameter(Dt, isPositive());
175	>	CheckParameter(RunTime, isPositive());
176	>	CheckParameter(FinalConfig, isNotEmpty());
177	>	CheckParameter(SampleTime, isNonNegative());
178	>	CheckParameter(ResetTime, isNonNegative());
179	>	CheckParameter(StatusTime, isNonNegative());
180	>	CheckParameter(CutoffRadius, isPositive());
181	>	CheckParameter(SwitchingRadius, isNonNegative());
182	>	CheckParameter(Dielectric, isPositive());
183	>	CheckParameter(ThermalTime,  isNonNegative());
184	>	CheckParameter(TauThermostat, isPositive());
185	>	CheckParameter(TauBarostat, isPositive());
186	>	CheckParameter(ZconsTime, isPositive());
187	>	CheckParameter(ZconsTol, isPositive());
188	>	CheckParameter(Seed, isPositive());
189	>	CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
190	>	CheckParameter(MinimizerMaxIter, isPositive());
191	>	CheckParameter(MinimizerWriteFreq, isPositive());
192	>	CheckParameter(MinimizerStepSize, isPositive());
193	>	CheckParameter(MinimizerFTol, isPositive());
194	>	CheckParameter(MinimizerGTol, isPositive());
195	>	CheckParameter(MinimizerLSTol, isPositive());
196	>	CheckParameter(MinimizerLSMaxIter, isPositive());
197	>	CheckParameter(ZconsGap, isPositive());
198	>	CheckParameter(ZconsFixtime, isPositive());
199	>	CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
200	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
201	>	CheckParameter(ForceFieldVariant, isNotEmpty());
202	>	CheckParameter(ForceFieldFileName, isNotEmpty());
203	>	CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE"));
204	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
205	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
206	>	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
207	>	CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
208	>	CheckParameter(OrthoBoxTolerance, isPositive());
209	>	CheckParameter(DampingAlpha,isNonNegative());
210	>	CheckParameter(SkinThickness, isPositive());
211	>	CheckParameter(Viscosity, isNonNegative());
212	>	CheckParameter(BeadSize, isPositive());
213	>	CheckParameter(FrozenBufferRadius, isPositive());
214	>	CheckParameter(LangevinBufferRadius, isPositive());
215	>	CheckParameter(NeighborListNeighbors, isPositive());
216	>	CheckParameter(RNEMD_exchangeTime, isPositive());
217	>	CheckParameter(RNEMD_nBins, isPositive() && isEven());
218	>	CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
219	>	CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
220	>	CheckParameter(Alpha, isPositive());
221	>	CheckParameter(FlucQPropagator, isEqualIgnoreCase("NVT") || isEqualIgnoreCase("Langevin") || isEqualIgnoreCase("Minimizer") || isEqualIgnoreCase("Exact") );
222	>	CheckParameter(FlucQFriction, isNonNegative());
223	>	CheckParameter(FlucQTolerance, isPositive());
224	>	CheckParameter(FlucQMaxIterations, isPositive());
225	>	CheckParameter(FlucQTargetTemp,  isNonNegative());
226	>	CheckParameter(FlucQtauThermostat, isPositive());
227	>
228	>	for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
229	>	if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
230	>	std::ostringstream oss;
231	>	oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
232	>	throw OpenMDException(oss.str());
233	>	}
234	>	}
235	>	}
236	>
237	>	bool Globals::addComponent(Component* comp) {
238	>	components_.push_back(comp);
239	>	return true;
240	>	}
241	>
242	>	bool Globals::addZConsStamp(ZConsStamp* zcons) {
243	>	zconstraints_.push_back(zcons);
244	>	return true;
245	>	}
246	>
247	>	bool Globals::addRestraintStamp(RestraintStamp* rest) {
248	>	restraints_.push_back(rest);
249	>	return true;
250	>	}
251	>
252	>	bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
253	>	std::string molStampName = molStamp->getName();
254	>	std::map<std::string, MoleculeStamp*>::iterator i;
255	>	bool ret = false;
256	>	i = moleculeStamps_.find(molStampName);
257	>	if (i == moleculeStamps_.end()) {
258	>	moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
259	>	ret = true;
260	>	} else {
261	>	std::ostringstream oss;
262	>	oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
263	>	throw OpenMDException(oss.str());
264	>	}
265	>	return ret;
266	>	}
267	>
268	>
269	>	}

Comparing:
trunk/src/io/Globals.cpp (property svn:keywords), Revision 580 by chrisfen, Tue Aug 30 18:23:50 2005 UTC vs.
branches/development/src/io/Globals.cpp (property svn:keywords), Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

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