ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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

Comparing trunk/OOPSE-3.0/src/io/Globals.cpp (file contents):
Revision 2236 by tim, Fri May 20 16:01:38 2005 UTC vs.
Revision 2464 by gezelter, Mon Nov 21 22:59:36 2005 UTC

#	Line 42 | Line 42
42		#include <stdlib.h>
43		#include <stdio.h>
44		#include <string.h>
45	+	#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	–
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		}
131	–	}
132	–
133	–	void Globals::initalize(){
134	–	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));
139	<	command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
140	<	command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
141	<	command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
142	<	command_table.insert(CommandMapType::value_type("dt", G_DT));
143	<	command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
144	<	command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
145	<	command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
146	<	command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
147	<	command_table.insert(CommandMapType::value_type("density", G_DENSITY));
148	<	command_table.insert(CommandMapType::value_type("box", G_BOX));
149	<	command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
150	<	command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
151	<	command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
152	<	command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
153	<	command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
154	<	command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
155	<	command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
156	<	command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
157	<	command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
158	<	command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
159	<	command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
160	<	command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
161	<	command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
162	<	command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
163	<	command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
164	<	command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
165	<	command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
166	<	command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
167	<	command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
168	<	command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
169	<	command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
170	<	command_table.insert(CommandMapType::value_type("seed", G_SEED));
171	<	command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
172	<	command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
173	<	command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
174	<	command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
175	<	command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
176	<	command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
177	<	command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
178	<	command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
179	<	command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
180	<	command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
181	<	command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
182	<	command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
183	<	command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
184	<	command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
185	<	command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
186	<	command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
187	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
188	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
189	<	command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
190	<	command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
191	<	command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
192	<	command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
193	<	command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
194	<	command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
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.
198	<	usePBC = 1; //default  periodic boundry conditions to on
199	<	useRF  = 0;
200	<	useInitTime = 0; // default to pull init time from the init file
201	<	useInitXSstate = 0; // default to pull the extended state from the init file
202	<	orthoBoxTolerance = 1E-6;
203	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
204	<	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;
214	<	have_final_config =   0;
215	<	have_n_mol =          0;
216	<	have_density =        0;
217	<	have_box =            0;
218	<	have_box_x =          0;
219	<	have_box_y =          0;
220	<	have_box_y =          0;
221	<	have_box_z =          0;
222	<	have_sample_time =    0;
223	<	have_status_time =    0;
224	<	have_reset_time =     0;
225	<	have_thermal_time =   0;
226	<	have_rcut =           0;
227	<	have_rsw =            0;
228	<	have_dielectric =     0;
229	<	have_tempSet =        0;
230	<	have_target_pressure =0;
231	<	have_q_mass =         0;
232	<	have_tau_thermostat = 0;
233	<	have_tau_barostat   = 0;
234	<	have_zcons_time     = 0;
235	<	have_n_zConstraints = 0;
236	<	have_zConstraints   = 0;
237	<	have_zcons_tol = 0;
238	<	have_zcons_gap = 0;
239	<	have_zcons_fixtime = 0;
240	<	have_zcons_using_smd = 0;
241	<	have_seed = 0;
242	<	have_minimizer = 0;
243	<	have_minimizer_maxiteration = 0;
244	<	have_minimizer_writefrq = 0;
245	<	have_minimizer_stepsize = 0;
246	<	have_minimizer_ftol = 0;
247	<	have_minimizer_gtol = 0;
248	<	have_minimizer_ls_tol = 0;
249	<	have_minimizer_ls_maxiteration = 0;
250	<	have_thermodynamic_integration_lambda = 0;
251	<	have_thermodynamic_integration_k = 0;
252	<	have_forcefield_variant = 0;
253	<	have_forcefield_filename = 0;
254	<	have_dist_spring_constant =  0;
255	<	have_theta_spring_constant = 0;
256	<	have_omega_spring_constant = 0;
257	<	have_surface_tension = 0;
192	>	return result;
193		}
194
195		int Globals::newComponent( event* the_event ){
#	Line 263 | 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 330 | Line 265 | int Globals::newZconstraint( event* the_event ){
265		char err[200];
266		current_zConstraint = new ZconStamp( index );
267
268	<	have_zConstraints = 1;
334	<
335	<	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 348 | Line 281 | int Globals::newZconstraint( event* the_event ){
281		return 0;
282		}
283		}
284	<
284	>
285		return 1;
286		}
287
#	Line 393 | Line 326 | int Globals::globalAssign( event* the_event ){
326		return 1;
327		}
328
329	<	int Globals::globalAssign( event* the_event ){
397	<
398	<	int key;
399	<	int token;
400	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
401	<	char* lhs = the_event->evt.asmt.lhs;
402	<	char err[300];
403	<
404	<	token = 0;
329	>	char* Globals::checkMe( void ){
330
406	–	CommandMapType::iterator iter;
407	–	std::string keyword(lhs);
408	–	iter = command_table.find(keyword);
409	–	if (iter != command_table.end()) {
410	–	token = iter->second;
411	–	}
412	–
413	–	if( token ){
414	–
415	–	switch( token ){
416	–
417	–	case G_FORCEFIELD:
418	–	if( the_type == STRING ){
419	–	strcpy( force_field, the_event->evt.asmt.rhs.sval );
420	–	have_force_field = 1;
421	–	return 1;
422	–	}
423	–
424	–	the_event->err_msg =
425	–	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
426	–	return 0;
427	–	break;
428	–
429	–	case G_NCOMPONENTS:
430	–	if( the_type == STRING ){
431	–	the_event->err_msg =
432	–	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
433	–	return 0;
434	–	}
435	–
436	–	else if( the_type == DOUBLE ){
437	–	n_components = (int)the_event->evt.asmt.rhs.dval;
438	–	components = new Component*[n_components];
439	–	have_n_components = 1;
440	–	return 1;
441	–	}
442	–
443	–	else{
444	–	n_components = the_event->evt.asmt.rhs.ival;
445	–	components = new Component*[n_components];
446	–	have_n_components = 1;
447	–	return 1;
448	–	}
449	–	break;
331
332	<	case G_NZCONSTRAINTS:
333	<	if( the_type == STRING ){
453	<	the_event->err_msg =
454	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
455	<	return 0;
456	<	}
457	<
458	<	else if( the_type == DOUBLE ){
459	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
460	<	zConstraints = new ZconStamp*[n_zConstraints];
461	<	have_n_zConstraints = 1;
462	<	return 1;
463	<	}
464	<
465	<	else{
466	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
467	<	zConstraints = new ZconStamp*[n_zConstraints];
468	<	have_n_zConstraints = 1;
469	<	return 1;
470	<	}
471	<	break;
472	<
473	<	case G_TARGETTEMP:
474	<	switch( the_type ){
475	<
476	<	case STRING:
477	<	the_event->err_msg =
478	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
479	<	return 0;
480	<	break;
481	<
482	<	case DOUBLE:
483	<	target_temp = the_event->evt.asmt.rhs.dval;
484	<	have_target_temp = 1;
485	<	return 1;
486	<	break;
487	<
488	<	case INT:
489	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
490	<	have_target_temp = 1;
491	<	return 1;
492	<	break;
493	<
494	<	default:
495	<	the_event->err_msg =
496	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
497	<	return 0;
498	<	break;
499	<	}
500	<	break;
501	<
502	<	case G_ORTHOBOXTOLERANCE:
503	<	switch( the_type ){
504	<
505	<	case STRING:
506	<	the_event->err_msg =
507	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
508	<	return 0;
509	<	break;
510	<
511	<	case DOUBLE:
512	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
513	<	have_target_temp = 1;
514	<	return 1;
515	<	break;
516	<
517	<	case INT:
518	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
519	<	have_target_temp = 1;
520	<	return 1;
521	<	break;
522	<
523	<	default:
524	<	the_event->err_msg =
525	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
526	<	return 0;
527	<	break;
528	<	}
529	<	break;
530	<
531	<	case G_ENSEMBLE:
532	<	if( the_type == STRING ){
533	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
534	<	have_ensemble = 1;
535	<	return 1;
536	<	}
537	<
538	<	the_event->err_msg =
539	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
540	<	return 0;
541	<	break;
542	<
543	<	case G_MIXINGRULE:
544	<	if( the_type == STRING ){
545	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
546	<	return 1;
547	<	}
548	<
549	<	the_event->err_msg =
550	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
551	<	return 0;
552	<	break;
553	<
554	<	case G_DT:
555	<	switch( the_type ){
556	<
557	<	case STRING:
558	<	the_event->err_msg =
559	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
560	<	return 0;
561	<	break;
562	<
563	<	case DOUBLE:
564	<	dt = the_event->evt.asmt.rhs.dval;
565	<	have_dt = 1;
566	<	return 1;
567	<	break;
568	<
569	<	case INT:
570	<	dt = (double)the_event->evt.asmt.rhs.ival;
571	<	have_dt = 1;
572	<	return 1;
573	<	break;
574	<
575	<	default:
576	<	the_event->err_msg =
577	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
578	<	return 0;
579	<	break;
580	<	}
581	<	break;
582	<
583	<	case G_RUNTIME:
584	<	switch( the_type ){
585	<
586	<	case STRING:
587	<	the_event->err_msg =
588	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
589	<	return 0;
590	<	break;
591	<
592	<	case DOUBLE:
593	<	run_time = the_event->evt.asmt.rhs.dval;
594	<	have_run_time = 1;
595	<	return 1;
596	<	break;
597	<
598	<	case INT:
599	<	run_time = (double)the_event->evt.asmt.rhs.ival;
600	<	have_run_time = 1;
601	<	return 1;
602	<	break;
603	<
604	<	default:
605	<	the_event->err_msg =
606	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
607	<	return 0;
608	<	break;
609	<	}
610	<	break;
611	<
612	<	case G_INITIALCONFIG:
613	<	if( the_type == STRING ){
614	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
615	<	have_initial_config = 1;
616	<	return 1;
617	<	}
618	<
619	<	the_event->err_msg =
620	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
621	<	return 0;
622	<	break;
623	<
624	<	case G_FINALCONFIG:
625	<	if( the_type == STRING ){
626	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
627	<	have_final_config = 1;
628	<	return 1;
629	<	}
630	<
631	<	the_event->err_msg =
632	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
633	<	return 0;
634	<	break;
635	<
636	<	case G_NMOL:
637	<	switch( the_type ){
638	<
639	<	case STRING:
640	<	the_event->err_msg =
641	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
642	<	return 0;
643	<	break;
644	<
645	<	case DOUBLE:
646	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
647	<	have_n_mol = 1;
648	<	return 1;
649	<	break;
650	<
651	<	case INT:
652	<	n_mol = the_event->evt.asmt.rhs.ival;
653	<	have_n_mol = 1;
654	<	return 1;
655	<	break;
656	<
657	<	default:
658	<	the_event->err_msg =
659	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
660	<	return 0;
661	<	break;
662	<	}
663	<	break;
664	<
665	<	case G_DENSITY:
666	<	switch( the_type ){
667	<
668	<	case STRING:
669	<	the_event->err_msg =
670	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
671	<	return 0;
672	<	break;
673	<
674	<	case DOUBLE:
675	<	density = the_event->evt.asmt.rhs.dval;
676	<	have_density = 1;
677	<	return 1;
678	<	break;
679	<
680	<	case INT:
681	<	density = (double)the_event->evt.asmt.rhs.ival;
682	<	have_density = 1;
683	<	return 1;
684	<	break;
685	<
686	<	default:
687	<	the_event->err_msg =
688	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
689	<	return 0;
690	<	break;
691	<	}
692	<	break;
693	<
694	<	case G_BOX:
695	<	switch( the_type ){
696	<
697	<	case STRING:
698	<	the_event->err_msg =
699	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
700	<	return 0;
701	<	break;
702	<
703	<	case DOUBLE:
704	<	box = the_event->evt.asmt.rhs.dval;
705	<	have_box = 1;
706	<	return 1;
707	<	break;
708	<
709	<	case INT:
710	<	box = (double)the_event->evt.asmt.rhs.ival;
711	<	have_box = 1;
712	<	return 1;
713	<	break;
714	<
715	<	default:
716	<	the_event->err_msg =
717	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
718	<	return 0;
719	<	break;
720	<	}
721	<	break;
722	<
723	<	case G_BOXX:
724	<	switch( the_type ){
725	<
726	<	case STRING:
727	<	the_event->err_msg =
728	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
729	<	return 0;
730	<	break;
731	<
732	<	case DOUBLE:
733	<	box_x = the_event->evt.asmt.rhs.dval;
734	<	have_box_x = 1;
735	<	return 1;
736	<	break;
737	<
738	<	case INT:
739	<	box_x = (double)the_event->evt.asmt.rhs.ival;
740	<	have_box_x = 1;
741	<	return 1;
742	<	break;
743	<
744	<	default:
745	<	the_event->err_msg =
746	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
747	<	return 0;
748	<	break;
749	<	}
750	<	break;
751	<
752	<	case G_BOXY:
753	<	switch( the_type ){
754	<
755	<	case STRING:
756	<	the_event->err_msg =
757	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
758	<	return 0;
759	<	break;
760	<
761	<	case DOUBLE:
762	<	box_y = the_event->evt.asmt.rhs.dval;
763	<	have_box_y = 1;
764	<	return 1;
765	<	break;
766	<
767	<	case INT:
768	<	box_y = (double)the_event->evt.asmt.rhs.ival;
769	<	have_box_y = 1;
770	<	return 1;
771	<	break;
772	<
773	<	default:
774	<	the_event->err_msg =
775	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
776	<	return 0;
777	<	break;
778	<	}
779	<	break;
780	<
781	<	case G_BOXZ:
782	<	switch( the_type ){
783	<
784	<	case STRING:
785	<	the_event->err_msg =
786	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
787	<	return 0;
788	<	break;
789	<
790	<	case DOUBLE:
791	<	box_z = the_event->evt.asmt.rhs.dval;
792	<	have_box_z = 1;
793	<	return 1;
794	<	break;
795	<
796	<	case INT:
797	<	box_z = (double)the_event->evt.asmt.rhs.ival;
798	<	have_box_z = 1;
799	<	return 1;
800	<	break;
801	<
802	<	default:
803	<	the_event->err_msg =
804	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
805	<	return 0;
806	<	break;
807	<	}
808	<	break;
809	<
810	<	case G_SAMPLETIME:
811	<	switch( the_type ){
812	<
813	<	case STRING:
814	<	the_event->err_msg =
815	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
816	<	return 0;
817	<	break;
818	<
819	<	case DOUBLE:
820	<	sample_time = the_event->evt.asmt.rhs.dval;
821	<	have_sample_time = 1;
822	<	return 1;
823	<	break;
824	<
825	<	case INT:
826	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
827	<	have_sample_time = 1;
828	<	return 1;
829	<	break;
830	<
831	<	default:
832	<	the_event->err_msg =
833	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
834	<	return 0;
835	<	break;
836	<	}
837	<	break;
838	<
839	<	case G_STATUSTIME:
840	<	switch( the_type ){
841	<
842	<	case STRING:
843	<	the_event->err_msg =
844	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
845	<	return 0;
846	<	break;
847	<
848	<	case DOUBLE:
849	<	status_time = the_event->evt.asmt.rhs.dval;
850	<	have_status_time = 1;
851	<	return 1;
852	<	break;
853	<
854	<	case INT:
855	<	status_time = (double)the_event->evt.asmt.rhs.ival;
856	<	have_status_time = 1;
857	<	return 1;
858	<	break;
859	<
860	<	default:
861	<	the_event->err_msg =
862	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
863	<	return 0;
864	<	break;
865	<	}
866	<	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:
872	<	the_event->err_msg =
873	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
874	<	return 0;
875	<	break;
876	<
877	<	case DOUBLE:
878	<	resetTime = the_event->evt.asmt.rhs.dval;
879	<	have_reset_time = 1;
880	<	return 1;
881	<	break;
882	<
883	<	case INT:
884	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
885	<	have_reset_time = 1;
886	<	return 1;
887	<	break;
888	<
889	<	default:
890	<	the_event->err_msg =
891	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
892	<	return 0;
893	<	break;
894	<	}
895	<	break;
896	<
897	<	case G_THERMALTIME:
898	<	switch( the_type ){
899	<
900	<	case STRING:
901	<	the_event->err_msg =
902	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
903	<	return 0;
904	<	break;
905	<
906	<	case DOUBLE:
907	<	thermal_time = the_event->evt.asmt.rhs.dval;
908	<	have_thermal_time = 1;
909	<	return 1;
910	<	break;
911	<
912	<	case INT:
913	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
914	<	have_thermal_time = 1;
915	<	return 1;
916	<	break;
917	<
918	<	default:
919	<	the_event->err_msg =
920	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
921	<	return 0;
922	<	break;
923	<	}
924	<	break;
925	<
926	<	case G_RCUT:
927	<	switch( the_type ){
928	<
929	<	case STRING:
930	<	the_event->err_msg =
931	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
932	<	return 0;
933	<	break;
934	<
935	<	case DOUBLE:
936	<	rcut = the_event->evt.asmt.rhs.dval;
937	<	have_rcut = 1;
938	<	return 1;
939	<	break;
940	<
941	<	case INT:
942	<	rcut = (double)the_event->evt.asmt.rhs.ival;
943	<	have_rcut = 1;
944	<	return 1;
945	<	break;
946	<
947	<	default:
948	<	the_event->err_msg =
949	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
950	<	return 0;
951	<	break;
952	<	}
953	<	break;
954	<
955	<	case G_RSW:
956	<	switch( the_type ){
957	<
958	<	case STRING:
959	<	the_event->err_msg =
960	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
961	<	return 0;
962	<	break;
963	<
964	<	case DOUBLE:
965	<	rsw = the_event->evt.asmt.rhs.dval;
966	<	have_rsw = 1;
967	<	return 1;
968	<	break;
969	<
970	<	case INT:
971	<	rsw = (double)the_event->evt.asmt.rhs.ival;
972	<	have_rsw = 1;
973	<	return 1;
974	<	break;
975	<
976	<	default:
977	<	the_event->err_msg =
978	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
979	<	return 0;
980	<	break;
981	<	}
982	<	break;
983	<
984	<	case G_DIELECTRIC:
985	<	switch( the_type ){
986	<
987	<	case STRING:
988	<	the_event->err_msg =
989	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
990	<	return 0;
991	<	break;
992	<
993	<	case DOUBLE:
994	<	dielectric = the_event->evt.asmt.rhs.dval;
995	<	have_dielectric = 1;
996	<	return 1;
997	<	break;
998	<
999	<	case INT:
1000	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1001	<	have_dielectric = 1;
1002	<	return 1;
1003	<	break;
1004	<
1005	<	default:
1006	<	the_event->err_msg =
1007	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1008	<	return 0;
1009	<	break;
1010	<	}
1011	<	break;
1012	<
1013	<	case G_TEMPSET:
1014	<	if( the_type == STRING ){
1015	<
1016	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1017	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1018	<	else{
1019	<	the_event->err_msg =
1020	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1021	<	return 0;
1022	<	}
1023	<	have_tempSet = 1;
1024	<	return 1;
1025	<	}
1026	<
1027	<	the_event->err_msg =
1028	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1029	<	return 0;
1030	<	break;
1031	<
1032	<	case G_USEINITTIME:
1033	<	if( the_type == STRING ){
1034	<
1035	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1036	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1037	<	else{
1038	<	the_event->err_msg =
1039	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1040	<	return 0;
1041	<	}
1042	<	return 1;
1043	<	}
1044	<
1045	<	the_event->err_msg =
1046	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1047	<	return 0;
1048	<	break;
1049	<
1050	<	case G_USEINIT_XS_STATE:
1051	<	if( the_type == STRING ){
1052	<
1053	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1054	<	useInitXSstate = 1;
1055	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1056	<	useInitXSstate = 0;
1057	<	else{
1058	<	the_event->err_msg =
1059	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1060	<	return 0;
1061	<	}
1062	<	return 1;
1063	<	}
1064	<
1065	<	the_event->err_msg =
1066	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1067	<	return 0;
1068	<	break;
1069	<
1070	<	case G_USEPBC:
1071	<	if( the_type == STRING ){
1072	<
1073	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1074	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1075	<	else{
1076	<	the_event->err_msg =
1077	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1078	<	return 0;
1079	<	}
1080	<	return 1;
1081	<	}
1082	<
1083	<	the_event->err_msg =
1084	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1085	<	return 0;
1086	<	break;
1087	<
1088	<	case G_USERF:
1089	<	if( the_type == STRING ){
1090	<
1091	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1092	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1093	<	else{
1094	<	the_event->err_msg =
1095	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1096	<	return 0;
1097	<	}
1098	<	return 1;
1099	<	}
1100	<
1101	<	the_event->err_msg =
1102	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1103	<	return 0;
1104	<	break;
1105	<
1106	<	case G_TARGETPRESSURE:
1107	<	switch( the_type ){
1108	<
1109	<	case STRING:
1110	<	the_event->err_msg =
1111	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1112	<	return 0;
1113	<	break;
1114	<
1115	<	case DOUBLE:
1116	<	target_pressure = the_event->evt.asmt.rhs.dval;
1117	<	have_target_pressure = 1;
1118	<	return 1;
1119	<	break;
1120	<
1121	<	case INT:
1122	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1123	<	have_target_pressure = 1;
1124	<	return 1;
1125	<	break;
1126	<
1127	<	default:
1128	<	the_event->err_msg =
1129	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1130	<	return 0;
1131	<	break;
1132	<	}
1133	<	break;
1134	<
1135	<	case G_TAUTHERMOSTAT:
1136	<	switch( the_type ){
1137	<
1138	<	case STRING:
1139	<	the_event->err_msg =
1140	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1141	<	return 0;
1142	<	break;
1143	<
1144	<	case DOUBLE:
1145	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1146	<	have_tau_thermostat = 1;
1147	<	return 1;
1148	<	break;
1149	<
1150	<	case INT:
1151	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1152	<	have_tau_thermostat = 1;
1153	<	return 1;
1154	<	break;
1155	<
1156	<	default:
1157	<	the_event->err_msg =
1158	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1159	<	return 0;
1160	<	break;
1161	<	}
1162	<	break;
1163	<
1164	<	case G_TAUBAROSTAT:
1165	<	switch( the_type ){
1166	<
1167	<	case STRING:
1168	<	the_event->err_msg =
1169	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1170	<	return 0;
1171	<	break;
1172	<
1173	<	case DOUBLE:
1174	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1175	<	have_tau_barostat = 1;
1176	<	return 1;
1177	<	break;
1178	<
1179	<	case INT:
1180	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1181	<	have_tau_barostat = 1;
1182	<	return 1;
1183	<	break;
1184	<
1185	<	default:
1186	<	the_event->err_msg =
1187	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1188	<	return 0;
1189	<	break;
1190	<	}
1191	<	break;
1192	<
1193	<	case G_ZCONSTIME:
1194	<	switch( the_type ){
1195	<
1196	<	case STRING:
1197	<	the_event->err_msg =
1198	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1199	<	return 0;
1200	<	break;
1201	<
1202	<	case DOUBLE:
1203	<	zcons_time = the_event->evt.asmt.rhs.dval;
1204	<	have_zcons_time = 1;
1205	<	return 1;
1206	<	break;
1207	<
1208	<	case INT:
1209	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1210	<	have_zcons_time = 1;
1211	<	return 1;
1212	<	break;
1213	<
1214	<	default:
1215	<	the_event->err_msg =
1216	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1217	<	return 0;
1218	<	break;
1219	<	}
1220	<	break;
1221	<
1222	<	case G_ZCONSTOL:
1223	<	switch( the_type ){
1224	<
1225	<	case STRING:
1226	<	the_event->err_msg =
1227	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1228	<	return 0;
1229	<	break;
1230	<
1231	<	case DOUBLE:
1232	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1233	<	have_zcons_tol = 1;
1234	<	return 1;
1235	<	break;
1236	<
1237	<	case INT:
1238	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1239	<	have_zcons_tol = 1;
1240	<	return 1;
1241	<	break;
1242	<
1243	<	default:
1244	<	the_event->err_msg =
1245	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1246	<	return 0;
1247	<	break;
1248	<	}
1249	<	break;
1250	<
1251	<	case G_ZCONSFORCEPOLICY:
1252	<	switch( the_type ){
1253	<
1254	<	case STRING:
1255	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1256	<
1257	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1258	<	{
1259	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1260	<	}
1261	<	have_zcons_force_policy = 1;
1262	<	return 1;
1263	<	break;
1264	<
1265	<	case DOUBLE:
1266	<	the_event->err_msg =
1267	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1268	<	return 0;
1269	<	break;
1270	<
1271	<	case INT:
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	<	default:
1278	<	the_event->err_msg =
1279	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1280	<	return 0;
1281	<	break;
1282	<	}
1283	<	break;
1284	<
1285	<	case G_ZCONSGAP:
1286	<	switch( the_type ){
1287	<
1288	<	case STRING:
1289	<	the_event->err_msg =
1290	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1291	<	return 0;
1292	<	break;
1293	<
1294	<	case DOUBLE:
1295	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1296	<	have_zcons_gap= 1;
1297	<	return 1;
1298	<	break;
1299	<
1300	<	case INT:
1301	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1302	<	have_zcons_gap= 1;
1303	<	return 1;
1304	<	break;
1305	<
1306	<	default:
1307	<	the_event->err_msg =
1308	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1309	<	return 0;
1310	<	break;
1311	<	}
1312	<	break;
1313	<
1314	<	case G_ZCONSFIXTIME:
1315	<	switch( the_type ){
1316	<
1317	<	case STRING:
1318	<	the_event->err_msg =
1319	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1320	<	return 0;
1321	<	break;
1322	<
1323	<	case DOUBLE:
1324	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1325	<	have_zcons_fixtime= 1;
1326	<	return 1;
1327	<	break;
1328	<
1329	<	case INT:
1330	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1331	<	have_zcons_fixtime= 1;
1332	<	return 1;
1333	<	break;
1334	<
1335	<	default:
1336	<	the_event->err_msg =
1337	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1338	<	return 0;
1339	<	break;
1340	<	}
1341	<	break;
1342	<
1343	<	case G_ZCONSUSINGSMD:
1344	<	switch( the_type ){
1345	<
1346	<	case STRING:
1347	<	the_event->err_msg =
1348	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1349	<	return 0;
1350	<	break;
1351	<
1352	<	case DOUBLE:
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 INT:
1359	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1360	<	have_zcons_using_smd= 1;
1361	<	return 1;
1362	<	break;
1363	<
1364	<	default:
1365	<	the_event->err_msg =
1366	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1367	<	return 0;
1368	<	break;
1369	<	}
1370	<	break;
1371	<
1372	<	case G_MINIMIZER:
1373	<	switch( the_type ){
1374	<
1375	<	case STRING:
1376	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1377	<
1378	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1379	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1380	<	}
1381	<	have_minimizer= 1;
1382	<	return 1;
1383	<	break;
1384	<
1385	<	case DOUBLE:
1386	<	the_event->err_msg =
1387	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1388	<	return 0;
1389	<	break;
1390	<
1391	<	case INT:
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	<	default:
1398	<	the_event->err_msg =
1399	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1400	<	return 0;
1401	<	break;
1402	<	}
1403	<	break;
1404	<
1405	<	case G_MIN_MAXITER:
1406	<	switch( the_type ){
1407	<
1408	<	case STRING:
1409	<	the_event->err_msg =
1410	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1411	<	return 1;
1412	<	break;
1413	<
1414	<	case DOUBLE:
1415	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1416	<	have_minimizer_maxiteration = 1;
1417	<	return 1;
1418	<	break;
1419	<
1420	<	case INT:
1421	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1422	<	have_minimizer_maxiteration = 1;
1423	<	return 1;
1424	<	break;
1425	<
1426	<	default:
1427	<	the_event->err_msg =
1428	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1429	<	return 0;
1430	<	break;
1431	<	}
1432	<	break;
1433	<
1434	<	case G_MIN_WRITEFRQ:
1435	<	switch( the_type ){
1436	<
1437	<	case STRING:
1438	<	the_event->err_msg =
1439	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1440	<	return 1;
1441	<	break;
1442	<
1443	<	case DOUBLE:
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 INT:
1450	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1451	<	have_minimizer_writefrq = 1;
1452	<	return 1;
1453	<	break;
1454	<
1455	<	default:
1456	<	the_event->err_msg =
1457	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1458	<	return 0;
1459	<	break;
1460	<	}
1461	<	break;
1462	<
1463	<	case G_MIN_STEPSIZE:
1464	<	switch( the_type ){
1465	<
1466	<	case STRING:
1467	<	the_event->err_msg =
1468	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1469	<	return 1;
1470	<	break;
1471	<
1472	<	case DOUBLE:
1473	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1474	<	have_minimizer_stepsize = 1;
1475	<	return 1;
1476	<	break;
1477	<
1478	<	case INT:
1479	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1480	<	have_minimizer_stepsize = 1;
1481	<	return 1;
1482	<	break;
1483	<
1484	<	default:
1485	<	the_event->err_msg =
1486	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1487	<	return 0;
1488	<	break;
1489	<	}
1490	<	break;
1491	<
1492	<	case G_MIN_FTOL:
1493	<	switch( the_type ){
1494	<
1495	<	case STRING:
1496	<	the_event->err_msg =
1497	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1498	<	return 1;
1499	<	break;
1500	<
1501	<	case DOUBLE:
1502	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1503	<	have_minimizer_ftol = 1;
1504	<	return 1;
1505	<	break;
1506	<
1507	<	case INT:
1508	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1509	<	have_minimizer_ftol = 1;
1510	<	return 1;
1511	<	break;
1512	<
1513	<	default:
1514	<	the_event->err_msg =
1515	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1516	<	return 0;
1517	<	break;
1518	<	}
1519	<	break;
1520	<
1521	<	case G_MIN_GTOL:
1522	<	switch( the_type ){
1523	<
1524	<	case STRING:
1525	<	the_event->err_msg =
1526	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1527	<	return 1;
1528	<	break;
1529	<
1530	<	case DOUBLE:
1531	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1532	<	have_minimizer_gtol = 1;
1533	<	return 1;
1534	<	break;
1535	<
1536	<	case INT:
1537	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1538	<	have_minimizer_gtol = 1;
1539	<	return 1;
1540	<	break;
1541	<
1542	<	default:
1543	<	the_event->err_msg =
1544	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1545	<	return 0;
1546	<	break;
1547	<	}
1548	<	break;
1549	<
1550	<	case G_MIN_LSMAXITER:
1551	<	switch( the_type ){
1552	<
1553	<	case STRING:
1554	<	the_event->err_msg =
1555	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1556	<	return 1;
1557	<	break;
1558	<
1559	<	case DOUBLE:
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 INT:
1566	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1567	<	have_minimizer_ls_maxiteration = 1;
1568	<	return 1;
1569	<	break;
1570	<
1571	<	default:
1572	<	the_event->err_msg =
1573	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1574	<	return 0;
1575	<	break;
1576	<	}
1577	<	break;
1578	<
1579	<	case G_MIN_LSTOL:
1580	<	switch( the_type ){
1581	<
1582	<	case STRING:
1583	<	the_event->err_msg =
1584	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1585	<	return 1;
1586	<	break;
1587	<
1588	<	case DOUBLE:
1589	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1590	<	have_minimizer_ls_tol = 1;
1591	<	return 1;
1592	<	break;
1593	<
1594	<	case INT:
1595	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1596	<	have_minimizer_ls_tol = 1;
1597	<	return 1;
1598	<	break;
1599	<
1600	<	default:
1601	<	the_event->err_msg =
1602	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1603	<	return 0;
1604	<	break;
1605	<	}
1606	<	break;
1607	<
1608	<	// add more token cases here.
1609	<	case G_SEED:
1610	<	switch( the_type ){
1611	<
1612	<	case STRING:
1613	<	the_event->err_msg =
1614	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1615	<	return 0;
1616	<	return 0;
1617	<	break;
1618	<
1619	<	case DOUBLE:
1620	<	have_seed = 1;
1621	<	seed = (int)the_event->evt.asmt.rhs.dval;
1622	<	return 1;
1623	<	break;
1624	<
1625	<	case INT:
1626	<	have_seed = 1;
1627	<	seed =  the_event->evt.asmt.rhs.ival ;
1628	<	return 1;
1629	<	break;
1630	<
1631	<	default:
1632	<	the_event->err_msg =
1633	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1634	<	return 0;
1635	<	break;
1636	<	}
1637	<	break;
1638	<
1639	<	case G_USE_SOLID_THERM_INT:
1640	<	if( the_type == STRING ){
1641	<
1642	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1643	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1644	<	else{
1645	<	the_event->err_msg =
1646	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1647	<	return 0;
1648	<	}
1649	<	return 1;
1650	<	}
1651	<
1652	<	the_event->err_msg =
1653	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1654	<	return 0;
1655	<	break;
1656	<
1657	<	case G_USE_LIQUID_THERM_INT:
1658	<	if( the_type == STRING ){
1659	<
1660	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1661	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1662	<	else{
1663	<	the_event->err_msg =
1664	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1665	<	return 0;
1666	<	}
1667	<	return 1;
1668	<	}
1669	<
1670	<	the_event->err_msg =
1671	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1672	<	return 0;
1673	<	break;
1674	<
1675	<	case G_THERM_INT_LAMBDA:
1676	<	switch( the_type ){
1677	<
1678	<	case STRING:
1679	<	the_event->err_msg =
1680	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1681	<	return 1;
1682	<	break;
1683	<
1684	<	case DOUBLE:
1685	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1686	<	have_thermodynamic_integration_lambda = 1;
1687	<	return 1;
1688	<	break;
1689	<
1690	<	case INT:
1691	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1692	<	have_thermodynamic_integration_lambda = 1;
1693	<	return 1;
1694	<	break;
1695	<
1696	<	default:
1697	<	the_event->err_msg =
1698	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1699	<	return 0;
1700	<	break;
1701	<	}
1702	<	break;
1703	<
1704	<	case G_THERM_INT_K:
1705	<	switch( the_type ){
1706	<
1707	<	case STRING:
1708	<	the_event->err_msg =
1709	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1710	<	return 1;
1711	<	break;
1712	<
1713	<	case DOUBLE:
1714	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1715	<	have_thermodynamic_integration_k = 1;
1716	<	return 1;
1717	<	break;
1718	<
1719	<	case INT:
1720	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1721	<	have_thermodynamic_integration_k = 1;
1722	<	return 1;
1723	<	break;
1724	<
1725	<	default:
1726	<	the_event->err_msg =
1727	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1728	<	return 0;
1729	<	break;
1730	<	}
1731	<	break;
1732	<
1733	<	case G_FORCEFIELD_VARIANT:
1734	<	if( the_type == STRING ){
1735	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1736	<	have_forcefield_variant = 1;
1737	<	return 1;
1738	<	}
1739	<
1740	<	the_event->err_msg =
1741	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1742	<	return 0;
1743	<	break;
1744	<	// add more token cases here.
1745	<
1746	<	case G_FORCEFIELD_FILENAME:
1747	<	if( the_type == STRING ){
1748	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1749	<	have_forcefield_filename = 1;
1750	<	return 1;
1751	<	}
1752	<
1753	<	the_event->err_msg =
1754	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1755	<	return 0;
1756	<	break;
1757	<
1758	<	case G_THERM_INT_DIST_SPRING:
1759	<	switch( the_type ){
1760	<
1761	<	case STRING:
1762	<	the_event->err_msg =
1763	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1764	<	return 1;
1765	<	break;
1766	<
1767	<	case DOUBLE:
1768	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1769	<	have_dist_spring_constant = 1;
1770	<	return 1;
1771	<	break;
1772	<
1773	<	case INT:
1774	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1775	<	have_dist_spring_constant = 1;
1776	<	return 1;
1777	<	break;
1778	<
1779	<	default:
1780	<	the_event->err_msg =
1781	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1782	<	return 0;
1783	<	break;
1784	<	}
1785	<	break;
1786	<
1787	<	case G_THERM_INT_THETA_SPRING:
1788	<	switch( the_type ){
1789	<
1790	<	case STRING:
1791	<	the_event->err_msg =
1792	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1793	<	return 1;
1794	<	break;
1795	<
1796	<	case DOUBLE:
1797	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1798	<	have_theta_spring_constant = 1;
1799	<	return 1;
1800	<	break;
1801	<
1802	<	case INT:
1803	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1804	<	have_theta_spring_constant = 1;
1805	<	return 1;
1806	<	break;
1807	<
1808	<	default:
1809	<	the_event->err_msg =
1810	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1811	<	return 0;
1812	<	break;
1813	<	}
1814	<	break;
1815	<
1816	<	case G_THERM_INT_OMEGA_SPRING:
1817	<	switch( the_type ){
1818	<
1819	<	case STRING:
1820	<	the_event->err_msg =
1821	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1822	<	return 1;
1823	<	break;
1824	<
1825	<	case DOUBLE:
1826	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1827	<	have_omega_spring_constant = 1;
1828	<	return 1;
1829	<	break;
1830	<
1831	<	case INT:
1832	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1833	<	have_omega_spring_constant = 1;
1834	<	return 1;
1835	<	break;
1836	<
1837	<	default:
1838	<	the_event->err_msg =
1839	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1840	<	return 0;
1841	<	break;
1842	<	}
1843	<	break;
1844	<
1845	<	case G_SURFACETENSION:
1846	<	switch( the_type ){
1847	<
1848	<	case STRING:
1849	<	the_event->err_msg =
1850	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1851	<	return 1;
1852	<	break;
1853	<
1854	<	case DOUBLE:
1855	<	surface_tension= the_event->evt.asmt.rhs.dval;
1856	<	have_surface_tension = 1;
1857	<	return 1;
1858	<	break;
1859	<
1860	<	case INT:
1861	<	surface_tension = (double)the_event->evt.asmt.rhs.dval;
1862	<	have_surface_tension = 1;
1863	<	return 1;
1864	<	break;
1865	<
1866	<	default:
1867	<	the_event->err_msg =
1868	<	strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1869	<	return 0;
1870	<	break;
1871	<	}
1872	<	break;
1873	<
1874	<
1875	<
1876	<	// 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		}
1879	–
1880	–	switch( the_type ){
1881	–
1882	–	case STRING:
1883	–	sprintf( err,
1884	–	"\tUnrecognized assignment:\n"
1885	–	"\t\t-> %s = %s\n",
1886	–	lhs, the_event->evt.asmt.rhs.sval );
1887	–	break;
1888	–
1889	–	case DOUBLE:
1890	–	sprintf( err,
1891	–	"\tUnrecognized assignment:\n"
1892	–	"\t\t-> %s = %lf\n",
1893	–	lhs, the_event->evt.asmt.rhs.dval );
1894	–	break;
1895	–
1896	–	case INT:
1897	–	sprintf( err,
1898	–	"\tUnrecognized assignment:\n"
1899	–	"\t\t-> %s = %d\n",
1900	–	lhs, the_event->evt.asmt.rhs.ival );
1901	–	break;
1902	–
1903	–	default:
1904	–	sprintf( err,
1905	–	"\tUnrecognized assignment:\n"
1906	–	"\t\t-> %s = ?\n",
1907	–	lhs );
1908	–	break;
1909	–	}
1910	–
1911	–	the_event->err_msg = strdup( err );
1912	–	return 0;
1913	–	}
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	<
1920	<	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 ){
1923	<	strcat( err, "\t\t->forceField\n" );
1924	<	have_err= 1;
1925	<	}
406	>	return NULL;
407
1927	–	if( !have_n_components ){
1928	–	strcat( err, "\t\t->nComponents\n" );
1929	–	have_err= 1;
1930	–	}
408
1932	–
1933	–	if ( !have_ensemble ) {
1934	–	// I'm not doing MD:
1935	–	if ( !have_minimizer ) {
1936	–	// I'm not doing MD or minimization:
1937	–	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
1938	–	have_err = 1;
1939	–	} else {
1940	–	// I'm a minimizer:
1941	–	}
1942	–	} else {
1943	–	// I *am* doing MD:
1944	–	if( !have_dt ){
1945	–	strcat( err, "\t\t->dt (timestep in fs)\n" );
1946	–	have_err= 1;
1947	–	}
1948	–	if( !have_run_time ){
1949	–	strcat( err, "\t\t->runTime (total run time in fs)\n" );
1950	–	have_err= 1;
1951	–	}
1952	–	}
1953	–
1954	–	if( have_err ) return strdup( err );
1955	–
1956	–	return NULL;
409		}
410
411		int Globals::globalEnd( event* the_event ){
#	Line 1963 | Line 415 | int Globals::globalEnd( event* the_event ){
415
416		return 1;
417		}
1966	–

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines