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

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 541 by tim, Sun May 22 21:05:15 2005 UTC vs.
Revision 765 by gezelter, Mon Nov 21 22:59:36 2005 UTC

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

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