ViewVC Help

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

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

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 726 by chrisfen, Fri Nov 11 15:22:11 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
56	<	#define G_FORCEFIELD         1
57	<	#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	>	#define DefineParameter(NAME,KEYWORD)                              \
56	>	NAME.setKeyword(KEYWORD);                  \
57	>	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
58
59	<	//optional parameters
60	<	#define G_INITIALCONFIG      7
61	<	#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
59	>	#define DefineOptionalParameter(NAME,KEYWORD)                              \
60	>	NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
61	>	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
62
63	+	#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
64	+	NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
65	+	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
66	+
67	+	#define CheckParameter(NAME, CONSTRAINT)                              \
68	+	if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} }
69	+
70		Globals::Globals(){
71	<	initalize();
71	>
72	>	DefineParameter(ForceField, "forceField")
73	>	DefineParameter(NComponents, "nComponents")
74	>
75	>	DefineOptionalParameter(TargetTemp, "targetTemp");
76	>	DefineOptionalParameter(Ensemble, "ensemble");
77	>	DefineOptionalParameter(Dt, "dt");
78	>	DefineOptionalParameter(RunTime, "runTime");
79	>	DefineOptionalParameter(InitialConfig, "initialConfig");
80	>	DefineOptionalParameter(FinalConfig, "finalConfig");
81	>	DefineOptionalParameter(NMol, "nMol");
82	>	DefineOptionalParameter(Density, "density");
83	>	DefineOptionalParameter(Box, "box");
84	>	DefineOptionalParameter(BoxX, "boxX");
85	>	DefineOptionalParameter(BoxY, "boxY");
86	>	DefineOptionalParameter(BoxZ, "boxZ");
87	>	DefineOptionalParameter(SampleTime, "sampleTime");
88	>	DefineOptionalParameter(ResetTime, "resetTime");
89	>	DefineOptionalParameter(StatusTime, "statusTime");
90	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
91	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
92	>	DefineOptionalParameter(Dielectric, "dielectric");
93	>	DefineOptionalParameter(TempSet, "tempSet");
94	>	DefineOptionalParameter(ThermalTime, "thermalTime");
95	>	DefineOptionalParameter(TargetPressure, "targetPressure");
96	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
97	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
98	>	DefineOptionalParameter(ZconsTime, "zconsTime");
99	>	DefineOptionalParameter(NZconstraints, "nZconstraints");
100	>	DefineOptionalParameter(ZconsTol, "zconsTol");
101	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
102	>	DefineOptionalParameter(Seed, "seed");
103	>	DefineOptionalParameter(Minimizer, "minimizer");
104	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
105	>	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
106	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
107	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
108	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
109	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
110	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
111	>	DefineOptionalParameter(ZconsGap, "zconsGap");
112	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
113	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
114	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
115	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
116	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
117	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
118	>	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
119	>	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
120	>	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
121	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
122	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
123	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
124	>	DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
125	>	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
126	>	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
127	>	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
128	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
129	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
130	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
131	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
132	>	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
133	>	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
134	>	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
135	>	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
136	>	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
137	>	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
138	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
139	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
140	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
141	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
142	>
143	>
144		}
145
146	<	Globals::~Globals(){
147	<	int i;
146	>	int Globals::globalAssign( event* the_event ){
147	>	char errorMessage[65535];
148	>	int key;
149	>	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
150	>	char* lhs = the_event->evt.asmt.lhs;
151	>	std::string keyword(lhs);
152
153	<	for( i=0; i<hash_size; i++ ){
128	<	if( command_table[i] != NULL ) delete command_table[i];
129	<	}
130	<	delete[] command_table;
153	>	bool result = false;
154
155	<	if( components != NULL ){
156	<	for( i=0; i<n_components; i++ ) delete components[i];
157	<	delete[] components;
155	>	/**@todo fix memory leak */
156	>	ParamMap::iterator i =parameters_.find(keyword);
157	>	if (i != parameters_.end()) {
158	>	if( the_type == STRING ){
159	>	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
160	>	if (!result ) {
161	>	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);
162	>	the_event->err_msg = strdup(errorMessage);
163	>	}
164	>	} else if( the_type == DOUBLE ){
165	>	result = i->second->setData(the_event->evt.asmt.rhs.dval);
166	>	if (!result )
167	>	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 );
168	>	the_event->err_msg = strdup(errorMessage);
169	>	}
170	>	else if (the_type == INT ){
171	>	result = i->second->setData(the_event->evt.asmt.rhs.ival);
172	>	if (!result )
173	>	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 );
174	>	the_event->err_msg = strdup(errorMessage);
175	>
176	>	} else {
177	>	sprintf(errorMessage,  "Internal error of parser\n");
178	>	the_event->err_msg = strdup(errorMessage);
179	>	}
180	>	} else {
181	>	sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
182	>	the_event->err_msg = strdup(errorMessage);
183		}
136	–	}
184
185	<	void Globals::initalize(){
186	<	int i;
185	>	if (keyword == "nComponents" && getNComponents() > 0) {
186	>	components = new Component*[getNComponents()];
187	>	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
188	>	zConstraints = new ZconStamp*[getNZconstraints()];
189	>	}
190
191	<	hash_size = 23;
142	<	hash_shift = 4;
143	<
144	<	components = NULL;
145	<
146	<	command_table = new LinkedCommand*[hash_size];
147	<	for( i=0; i<hash_size; i++ ) command_table[i] = NULL;
148	<
149	<	addHash( "forceField",    G_FORCEFIELD );
150	<	addHash( "nComponents",   G_NCOMPONENTS );
151	<	addHash( "targetTemp",    G_TARGETTEMP );
152	<	addHash( "ensemble",      G_ENSEMBLE );
153	<
154	<	addHash( "dt",            G_DT );
155	<	addHash( "runTime",       G_RUNTIME );
156	<
157	<	addHash( "initialConfig", G_INITIALCONFIG );
158	<	addHash( "finalConfig",   G_FINALCONFIG );
159	<	addHash( "nMol",          G_NMOL );
160	<	addHash( "density",       G_DENSITY );
161	<	addHash( "box",           G_BOX );
162	<	addHash( "boxX",          G_BOXX );
163	<	addHash( "boxY",          G_BOXY );
164	<	addHash( "boxZ",          G_BOXZ );
165	<	addHash( "sampleTime",    G_SAMPLETIME );
166	<	addHash( "resetTime",     G_RESETTIME );
167	<	addHash( "statusTime",    G_STATUSTIME );
168	<	addHash( "cutoffRadius",  G_RCUT );
169	<	addHash( "switchingRadius",  G_RSW );
170	<	addHash( "dielectric",    G_DIELECTRIC );
171	<	addHash( "tempSet",       G_TEMPSET );
172	<	addHash( "thermalTime",   G_THERMALTIME );
173	<	addHash( "mixingRule",    G_MIXINGRULE);
174	<	addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
175	<	addHash( "useReactionField",                     G_USERF );
176	<	addHash( "targetPressure",                       G_TARGETPRESSURE);
177	<	addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
178	<	addHash( "tauBarostat",                          G_TAUBAROSTAT);
179	<	addHash( "zconsTime",                            G_ZCONSTIME);
180	<	addHash( "nZconstraints",                        G_NZCONSTRAINTS);
181	<	addHash( "zconsTol",                             G_ZCONSTOL);
182	<	addHash( "zconsForcePolicy",                     G_ZCONSFORCEPOLICY);
183	<	addHash( "seed",                                 G_SEED);
184	<	addHash( "useInitialTime",                       G_USEINITTIME);
185	<	addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
186	<	addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
187	<	addHash( "minimizer",                            G_MINIMIZER);
188	<	addHash( "minimizerMaxIter",                     G_MIN_MAXITER);
189	<	addHash( "minimizerWriteFrq",                    G_MIN_WRITEFRQ);
190	<	addHash( "minimizerStepSize",                    G_MIN_STEPSIZE);
191	<	addHash( "minimizerFTol",                        G_MIN_FTOL);
192	<	addHash( "minimizerGTol",                        G_MIN_GTOL);
193	<	addHash( "minimizerLSTol",                       G_MIN_LSTOL);
194	<	addHash( "minimizerLSMaxIter",                   G_MIN_LSMAXITER);
195	<	addHash( "zconsGap",                             G_ZCONSGAP);
196	<	addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
197	<	addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
198	<	addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
199	<	addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
200	<	addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
201	<	addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
202	<	addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
203	<	addHash( "forceFieldFileName",                   G_FORCEFIELD_FILENAME);
204	<	addHash( "thermIntDistSpringConst",              G_THERM_INT_DIST_SPRING);
205	<	addHash( "thermIntThetaSpringConst",             G_THERM_INT_THETA_SPRING);
206	<	addHash( "thermIntOmegaSpringConst",             G_THERM_INT_OMEGA_SPRING);
207	<
208	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
209	<	usePBC = 1; //default  periodic boundry conditions to on
210	<	useRF  = 0;
211	<	useInitTime = 0; // default to pull init time from the init file
212	<	useInitXSstate = 0; // default to pull the extended state from the init file
213	<	orthoBoxTolerance = 1E-6;
214	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
215	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
216	<
217	<	have_force_field =  0;
218	<	have_n_components = 0;
219	<	have_target_temp =  0;
220	<	have_ensemble =     0;
221	<	have_dt =           0;
222	<	have_run_time =     0;
223	<
224	<	have_initial_config = 0;
225	<	have_final_config =   0;
226	<	have_n_mol =          0;
227	<	have_density =        0;
228	<	have_box =            0;
229	<	have_box_x =          0;
230	<	have_box_y =          0;
231	<	have_box_y =          0;
232	<	have_box_z =          0;
233	<	have_sample_time =    0;
234	<	have_status_time =    0;
235	<	have_reset_time =     0;
236	<	have_thermal_time =   0;
237	<	have_rcut =           0;
238	<	have_rsw =            0;
239	<	have_dielectric =     0;
240	<	have_tempSet =        0;
241	<	have_target_pressure =0;
242	<	have_q_mass =         0;
243	<	have_tau_thermostat = 0;
244	<	have_tau_barostat   = 0;
245	<	have_zcons_time     = 0;
246	<	have_n_zConstraints = 0;
247	<	have_zConstraints   = 0;
248	<	have_zcons_tol = 0;
249	<	have_zcons_gap = 0;
250	<	have_zcons_fixtime = 0;
251	<	have_zcons_using_smd = 0;
252	<	have_seed = 0;
253	<	have_minimizer = 0;
254	<	have_minimizer_maxiteration = 0;
255	<	have_minimizer_writefrq = 0;
256	<	have_minimizer_stepsize = 0;
257	<	have_minimizer_ftol = 0;
258	<	have_minimizer_gtol = 0;
259	<	have_minimizer_ls_tol = 0;
260	<	have_minimizer_ls_maxiteration = 0;
261	<	have_thermodynamic_integration_lambda = 0;
262	<	have_thermodynamic_integration_k = 0;
263	<	have_forcefield_variant = 0;
264	<	have_forcefield_filename = 0;
265	<	have_dist_spring_constant =  0;
266	<	have_theta_spring_constant = 0;
267	<	have_omega_spring_constant = 0;
191	>	return result;
192		}
193
194		int Globals::newComponent( event* the_event ){
#	Line 273 | Line 197 | int Globals::newComponent( event* the_event ){
197		int index = the_event->evt.blk_index;
198		char err[200];
199
200	<	if( have_n_components && index < n_components )
200	>	if( haveNComponents() && index < getNComponents() )
201		components[index] = current_component;
202		else{
203	<	if( have_n_components ){
203	>	if( haveNComponents()  ){
204		sprintf( err, "meta-data parsing error: %d out of nComponents range",
205		index );
206		the_event->err_msg = strdup( err );
#	Line 340 | Line 264 | int Globals::newZconstraint( event* the_event ){
264		char err[200];
265		current_zConstraint = new ZconStamp( index );
266
267	<	have_zConstraints = 1;
344	<
345	<	if( have_n_zConstraints && index < n_zConstraints )
267	>	if( haveNZconstraints() && index < getNZconstraints() )
268		zConstraints[index] = current_zConstraint;
269		else{
270	<	if( have_n_zConstraints ){
270	>	if( haveNZconstraints() ){
271		sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
272		index );
273		the_event->err_msg = strdup( err );
#	Line 358 | Line 280 | int Globals::newZconstraint( event* the_event ){
280		return 0;
281		}
282		}
283	<
283	>
284		return 1;
285		}
286
#	Line 403 | Line 325 | int Globals::zConstraintEnd( event* the_event ){
325		return 1;
326		}
327
328	<	int Globals::globalAssign( event* the_event ){
407	<
408	<	int key;
409	<	int token;
410	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
411	<	char* lhs = the_event->evt.asmt.lhs;
412	<	char err[300];
413	<
414	<	token = 0;
415	<	key = hash( lhs );
416	<	if( command_table[key] != NULL ) token = command_table[key]->match( lhs );
417	<
418	<	if( token ){
419	<
420	<	switch( token ){
421	<
422	<	case G_FORCEFIELD:
423	<	if( the_type == STRING ){
424	<	strcpy( force_field, the_event->evt.asmt.rhs.sval );
425	<	have_force_field = 1;
426	<	return 1;
427	<	}
428	<
429	<	the_event->err_msg =
430	<	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
431	<	return 0;
432	<	break;
433	<
434	<	case G_NCOMPONENTS:
435	<	if( the_type == STRING ){
436	<	the_event->err_msg =
437	<	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
438	<	return 0;
439	<	}
440	<
441	<	else if( the_type == DOUBLE ){
442	<	n_components = (int)the_event->evt.asmt.rhs.dval;
443	<	components = new Component*[n_components];
444	<	have_n_components = 1;
445	<	return 1;
446	<	}
447	<
448	<	else{
449	<	n_components = the_event->evt.asmt.rhs.ival;
450	<	components = new Component*[n_components];
451	<	have_n_components = 1;
452	<	return 1;
453	<	}
454	<	break;
328	>	char* Globals::checkMe( void ){
329
456	–	case G_NZCONSTRAINTS:
457	–	if( the_type == STRING ){
458	–	the_event->err_msg =
459	–	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
460	–	return 0;
461	–	}
462	–
463	–	else if( the_type == DOUBLE ){
464	–	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
465	–	zConstraints = new ZconStamp*[n_zConstraints];
466	–	have_n_zConstraints = 1;
467	–	return 1;
468	–	}
469	–
470	–	else{
471	–	n_zConstraints = the_event->evt.asmt.rhs.ival;
472	–	zConstraints = new ZconStamp*[n_zConstraints];
473	–	have_n_zConstraints = 1;
474	–	return 1;
475	–	}
476	–	break;
477	–
478	–	case G_TARGETTEMP:
479	–	switch( the_type ){
480	–
481	–	case STRING:
482	–	the_event->err_msg =
483	–	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
484	–	return 0;
485	–	break;
486	–
487	–	case DOUBLE:
488	–	target_temp = the_event->evt.asmt.rhs.dval;
489	–	have_target_temp = 1;
490	–	return 1;
491	–	break;
492	–
493	–	case INT:
494	–	target_temp = (double)the_event->evt.asmt.rhs.ival;
495	–	have_target_temp = 1;
496	–	return 1;
497	–	break;
498	–
499	–	default:
500	–	the_event->err_msg =
501	–	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
502	–	return 0;
503	–	break;
504	–	}
505	–	break;
330
331	<	case G_ORTHOBOXTOLERANCE:
332	<	switch( the_type ){
509	<
510	<	case STRING:
511	<	the_event->err_msg =
512	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
513	<	return 0;
514	<	break;
515	<
516	<	case DOUBLE:
517	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
518	<	have_target_temp = 1;
519	<	return 1;
520	<	break;
521	<
522	<	case INT:
523	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
524	<	have_target_temp = 1;
525	<	return 1;
526	<	break;
527	<
528	<	default:
529	<	the_event->err_msg =
530	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
531	<	return 0;
532	<	break;
533	<	}
534	<	break;
535	<
536	<	case G_ENSEMBLE:
537	<	if( the_type == STRING ){
538	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
539	<	have_ensemble = 1;
540	<	return 1;
541	<	}
542	<
543	<	the_event->err_msg =
544	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
545	<	return 0;
546	<	break;
547	<
548	<	case G_MIXINGRULE:
549	<	if( the_type == STRING ){
550	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
551	<	return 1;
552	<	}
553	<
554	<	the_event->err_msg =
555	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
556	<	return 0;
557	<	break;
558	<
559	<	case G_DT:
560	<	switch( the_type ){
561	<
562	<	case STRING:
563	<	the_event->err_msg =
564	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
565	<	return 0;
566	<	break;
567	<
568	<	case DOUBLE:
569	<	dt = the_event->evt.asmt.rhs.dval;
570	<	have_dt = 1;
571	<	return 1;
572	<	break;
573	<
574	<	case INT:
575	<	dt = (double)the_event->evt.asmt.rhs.ival;
576	<	have_dt = 1;
577	<	return 1;
578	<	break;
579	<
580	<	default:
581	<	the_event->err_msg =
582	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
583	<	return 0;
584	<	break;
585	<	}
586	<	break;
587	<
588	<	case G_RUNTIME:
589	<	switch( the_type ){
590	<
591	<	case STRING:
592	<	the_event->err_msg =
593	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
594	<	return 0;
595	<	break;
596	<
597	<	case DOUBLE:
598	<	run_time = the_event->evt.asmt.rhs.dval;
599	<	have_run_time = 1;
600	<	return 1;
601	<	break;
602	<
603	<	case INT:
604	<	run_time = (double)the_event->evt.asmt.rhs.ival;
605	<	have_run_time = 1;
606	<	return 1;
607	<	break;
608	<
609	<	default:
610	<	the_event->err_msg =
611	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
612	<	return 0;
613	<	break;
614	<	}
615	<	break;
616	<
617	<	case G_INITIALCONFIG:
618	<	if( the_type == STRING ){
619	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
620	<	have_initial_config = 1;
621	<	return 1;
622	<	}
623	<
624	<	the_event->err_msg =
625	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
626	<	return 0;
627	<	break;
628	<
629	<	case G_FINALCONFIG:
630	<	if( the_type == STRING ){
631	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
632	<	have_final_config = 1;
633	<	return 1;
634	<	}
635	<
636	<	the_event->err_msg =
637	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
638	<	return 0;
639	<	break;
640	<
641	<	case G_NMOL:
642	<	switch( the_type ){
643	<
644	<	case STRING:
645	<	the_event->err_msg =
646	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
647	<	return 0;
648	<	break;
649	<
650	<	case DOUBLE:
651	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
652	<	have_n_mol = 1;
653	<	return 1;
654	<	break;
655	<
656	<	case INT:
657	<	n_mol = the_event->evt.asmt.rhs.ival;
658	<	have_n_mol = 1;
659	<	return 1;
660	<	break;
661	<
662	<	default:
663	<	the_event->err_msg =
664	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
665	<	return 0;
666	<	break;
667	<	}
668	<	break;
669	<
670	<	case G_DENSITY:
671	<	switch( the_type ){
672	<
673	<	case STRING:
674	<	the_event->err_msg =
675	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
676	<	return 0;
677	<	break;
678	<
679	<	case DOUBLE:
680	<	density = the_event->evt.asmt.rhs.dval;
681	<	have_density = 1;
682	<	return 1;
683	<	break;
684	<
685	<	case INT:
686	<	density = (double)the_event->evt.asmt.rhs.ival;
687	<	have_density = 1;
688	<	return 1;
689	<	break;
690	<
691	<	default:
692	<	the_event->err_msg =
693	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
694	<	return 0;
695	<	break;
696	<	}
697	<	break;
698	<
699	<	case G_BOX:
700	<	switch( the_type ){
701	<
702	<	case STRING:
703	<	the_event->err_msg =
704	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
705	<	return 0;
706	<	break;
707	<
708	<	case DOUBLE:
709	<	box = the_event->evt.asmt.rhs.dval;
710	<	have_box = 1;
711	<	return 1;
712	<	break;
713	<
714	<	case INT:
715	<	box = (double)the_event->evt.asmt.rhs.ival;
716	<	have_box = 1;
717	<	return 1;
718	<	break;
719	<
720	<	default:
721	<	the_event->err_msg =
722	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
723	<	return 0;
724	<	break;
725	<	}
726	<	break;
727	<
728	<	case G_BOXX:
729	<	switch( the_type ){
730	<
731	<	case STRING:
732	<	the_event->err_msg =
733	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
734	<	return 0;
735	<	break;
736	<
737	<	case DOUBLE:
738	<	box_x = the_event->evt.asmt.rhs.dval;
739	<	have_box_x = 1;
740	<	return 1;
741	<	break;
742	<
743	<	case INT:
744	<	box_x = (double)the_event->evt.asmt.rhs.ival;
745	<	have_box_x = 1;
746	<	return 1;
747	<	break;
748	<
749	<	default:
750	<	the_event->err_msg =
751	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
752	<	return 0;
753	<	break;
754	<	}
755	<	break;
756	<
757	<	case G_BOXY:
758	<	switch( the_type ){
759	<
760	<	case STRING:
761	<	the_event->err_msg =
762	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
763	<	return 0;
764	<	break;
765	<
766	<	case DOUBLE:
767	<	box_y = the_event->evt.asmt.rhs.dval;
768	<	have_box_y = 1;
769	<	return 1;
770	<	break;
771	<
772	<	case INT:
773	<	box_y = (double)the_event->evt.asmt.rhs.ival;
774	<	have_box_y = 1;
775	<	return 1;
776	<	break;
777	<
778	<	default:
779	<	the_event->err_msg =
780	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
781	<	return 0;
782	<	break;
783	<	}
784	<	break;
785	<
786	<	case G_BOXZ:
787	<	switch( the_type ){
788	<
789	<	case STRING:
790	<	the_event->err_msg =
791	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
792	<	return 0;
793	<	break;
794	<
795	<	case DOUBLE:
796	<	box_z = the_event->evt.asmt.rhs.dval;
797	<	have_box_z = 1;
798	<	return 1;
799	<	break;
800	<
801	<	case INT:
802	<	box_z = (double)the_event->evt.asmt.rhs.ival;
803	<	have_box_z = 1;
804	<	return 1;
805	<	break;
806	<
807	<	default:
808	<	the_event->err_msg =
809	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
810	<	return 0;
811	<	break;
812	<	}
813	<	break;
814	<
815	<	case G_SAMPLETIME:
816	<	switch( the_type ){
817	<
818	<	case STRING:
819	<	the_event->err_msg =
820	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
821	<	return 0;
822	<	break;
823	<
824	<	case DOUBLE:
825	<	sample_time = the_event->evt.asmt.rhs.dval;
826	<	have_sample_time = 1;
827	<	return 1;
828	<	break;
829	<
830	<	case INT:
831	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
832	<	have_sample_time = 1;
833	<	return 1;
834	<	break;
835	<
836	<	default:
837	<	the_event->err_msg =
838	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
839	<	return 0;
840	<	break;
841	<	}
842	<	break;
843	<
844	<	case G_STATUSTIME:
845	<	switch( the_type ){
846	<
847	<	case STRING:
848	<	the_event->err_msg =
849	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
850	<	return 0;
851	<	break;
852	<
853	<	case DOUBLE:
854	<	status_time = the_event->evt.asmt.rhs.dval;
855	<	have_status_time = 1;
856	<	return 1;
857	<	break;
858	<
859	<	case INT:
860	<	status_time = (double)the_event->evt.asmt.rhs.ival;
861	<	have_status_time = 1;
862	<	return 1;
863	<	break;
864	<
865	<	default:
866	<	the_event->err_msg =
867	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
868	<	return 0;
869	<	break;
870	<	}
871	<	break;
331	>	std::string err("The following required keywords are missing:\n");
332	>	short int have_err = 0;
333
334	<	case G_RESETTIME:
335	<	switch( the_type ){
336	<
337	<	case STRING:
877	<	the_event->err_msg =
878	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
879	<	return 0;
880	<	break;
881	<
882	<	case DOUBLE:
883	<	resetTime = the_event->evt.asmt.rhs.dval;
884	<	have_reset_time = 1;
885	<	return 1;
886	<	break;
887	<
888	<	case INT:
889	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
890	<	have_reset_time = 1;
891	<	return 1;
892	<	break;
893	<
894	<	default:
895	<	the_event->err_msg =
896	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
897	<	return 0;
898	<	break;
899	<	}
900	<	break;
901	<
902	<	case G_THERMALTIME:
903	<	switch( the_type ){
904	<
905	<	case STRING:
906	<	the_event->err_msg =
907	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
908	<	return 0;
909	<	break;
910	<
911	<	case DOUBLE:
912	<	thermal_time = the_event->evt.asmt.rhs.dval;
913	<	have_thermal_time = 1;
914	<	return 1;
915	<	break;
916	<
917	<	case INT:
918	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
919	<	have_thermal_time = 1;
920	<	return 1;
921	<	break;
922	<
923	<	default:
924	<	the_event->err_msg =
925	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
926	<	return 0;
927	<	break;
928	<	}
929	<	break;
930	<
931	<	case G_RCUT:
932	<	switch( the_type ){
933	<
934	<	case STRING:
935	<	the_event->err_msg =
936	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
937	<	return 0;
938	<	break;
939	<
940	<	case DOUBLE:
941	<	rcut = the_event->evt.asmt.rhs.dval;
942	<	have_rcut = 1;
943	<	return 1;
944	<	break;
945	<
946	<	case INT:
947	<	rcut = (double)the_event->evt.asmt.rhs.ival;
948	<	have_rcut = 1;
949	<	return 1;
950	<	break;
951	<
952	<	default:
953	<	the_event->err_msg =
954	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
955	<	return 0;
956	<	break;
957	<	}
958	<	break;
959	<
960	<	case G_RSW:
961	<	switch( the_type ){
962	<
963	<	case STRING:
964	<	the_event->err_msg =
965	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
966	<	return 0;
967	<	break;
968	<
969	<	case DOUBLE:
970	<	rsw = the_event->evt.asmt.rhs.dval;
971	<	have_rsw = 1;
972	<	return 1;
973	<	break;
974	<
975	<	case INT:
976	<	rsw = (double)the_event->evt.asmt.rhs.ival;
977	<	have_rsw = 1;
978	<	return 1;
979	<	break;
980	<
981	<	default:
982	<	the_event->err_msg =
983	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
984	<	return 0;
985	<	break;
986	<	}
987	<	break;
988	<
989	<	case G_DIELECTRIC:
990	<	switch( the_type ){
991	<
992	<	case STRING:
993	<	the_event->err_msg =
994	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
995	<	return 0;
996	<	break;
997	<
998	<	case DOUBLE:
999	<	dielectric = the_event->evt.asmt.rhs.dval;
1000	<	have_dielectric = 1;
1001	<	return 1;
1002	<	break;
1003	<
1004	<	case INT:
1005	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
1006	<	have_dielectric = 1;
1007	<	return 1;
1008	<	break;
1009	<
1010	<	default:
1011	<	the_event->err_msg =
1012	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1013	<	return 0;
1014	<	break;
1015	<	}
1016	<	break;
1017	<
1018	<	case G_TEMPSET:
1019	<	if( the_type == STRING ){
1020	<
1021	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1022	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1023	<	else{
1024	<	the_event->err_msg =
1025	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1026	<	return 0;
1027	<	}
1028	<	have_tempSet = 1;
1029	<	return 1;
1030	<	}
1031	<
1032	<	the_event->err_msg =
1033	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1034	<	return 0;
1035	<	break;
1036	<
1037	<	case G_USEINITTIME:
1038	<	if( the_type == STRING ){
1039	<
1040	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1041	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1042	<	else{
1043	<	the_event->err_msg =
1044	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1045	<	return 0;
1046	<	}
1047	<	return 1;
1048	<	}
1049	<
1050	<	the_event->err_msg =
1051	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1052	<	return 0;
1053	<	break;
1054	<
1055	<	case G_USEINIT_XS_STATE:
1056	<	if( the_type == STRING ){
1057	<
1058	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1059	<	useInitXSstate = 1;
1060	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1061	<	useInitXSstate = 0;
1062	<	else{
1063	<	the_event->err_msg =
1064	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1065	<	return 0;
1066	<	}
1067	<	return 1;
1068	<	}
1069	<
1070	<	the_event->err_msg =
1071	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1072	<	return 0;
1073	<	break;
1074	<
1075	<	case G_USEPBC:
1076	<	if( the_type == STRING ){
1077	<
1078	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1079	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1080	<	else{
1081	<	the_event->err_msg =
1082	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1083	<	return 0;
1084	<	}
1085	<	return 1;
1086	<	}
1087	<
1088	<	the_event->err_msg =
1089	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1090	<	return 0;
1091	<	break;
1092	<
1093	<	case G_USERF:
1094	<	if( the_type == STRING ){
1095	<
1096	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1097	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1098	<	else{
1099	<	the_event->err_msg =
1100	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1101	<	return 0;
1102	<	}
1103	<	return 1;
1104	<	}
1105	<
1106	<	the_event->err_msg =
1107	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1108	<	return 0;
1109	<	break;
1110	<
1111	<	case G_TARGETPRESSURE:
1112	<	switch( the_type ){
1113	<
1114	<	case STRING:
1115	<	the_event->err_msg =
1116	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1117	<	return 0;
1118	<	break;
1119	<
1120	<	case DOUBLE:
1121	<	target_pressure = the_event->evt.asmt.rhs.dval;
1122	<	have_target_pressure = 1;
1123	<	return 1;
1124	<	break;
1125	<
1126	<	case INT:
1127	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1128	<	have_target_pressure = 1;
1129	<	return 1;
1130	<	break;
1131	<
1132	<	default:
1133	<	the_event->err_msg =
1134	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1135	<	return 0;
1136	<	break;
1137	<	}
1138	<	break;
1139	<
1140	<	case G_TAUTHERMOSTAT:
1141	<	switch( the_type ){
1142	<
1143	<	case STRING:
1144	<	the_event->err_msg =
1145	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1146	<	return 0;
1147	<	break;
1148	<
1149	<	case DOUBLE:
1150	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1151	<	have_tau_thermostat = 1;
1152	<	return 1;
1153	<	break;
1154	<
1155	<	case INT:
1156	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1157	<	have_tau_thermostat = 1;
1158	<	return 1;
1159	<	break;
1160	<
1161	<	default:
1162	<	the_event->err_msg =
1163	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1164	<	return 0;
1165	<	break;
1166	<	}
1167	<	break;
1168	<
1169	<	case G_TAUBAROSTAT:
1170	<	switch( the_type ){
1171	<
1172	<	case STRING:
1173	<	the_event->err_msg =
1174	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1175	<	return 0;
1176	<	break;
1177	<
1178	<	case DOUBLE:
1179	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1180	<	have_tau_barostat = 1;
1181	<	return 1;
1182	<	break;
1183	<
1184	<	case INT:
1185	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1186	<	have_tau_barostat = 1;
1187	<	return 1;
1188	<	break;
1189	<
1190	<	default:
1191	<	the_event->err_msg =
1192	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1193	<	return 0;
1194	<	break;
1195	<	}
1196	<	break;
1197	<
1198	<	case G_ZCONSTIME:
1199	<	switch( the_type ){
1200	<
1201	<	case STRING:
1202	<	the_event->err_msg =
1203	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1204	<	return 0;
1205	<	break;
1206	<
1207	<	case DOUBLE:
1208	<	zcons_time = the_event->evt.asmt.rhs.dval;
1209	<	have_zcons_time = 1;
1210	<	return 1;
1211	<	break;
1212	<
1213	<	case INT:
1214	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1215	<	have_zcons_time = 1;
1216	<	return 1;
1217	<	break;
1218	<
1219	<	default:
1220	<	the_event->err_msg =
1221	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1222	<	return 0;
1223	<	break;
1224	<	}
1225	<	break;
1226	<
1227	<	case G_ZCONSTOL:
1228	<	switch( the_type ){
1229	<
1230	<	case STRING:
1231	<	the_event->err_msg =
1232	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1233	<	return 0;
1234	<	break;
1235	<
1236	<	case DOUBLE:
1237	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1238	<	have_zcons_tol = 1;
1239	<	return 1;
1240	<	break;
1241	<
1242	<	case INT:
1243	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1244	<	have_zcons_tol = 1;
1245	<	return 1;
1246	<	break;
1247	<
1248	<	default:
1249	<	the_event->err_msg =
1250	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1251	<	return 0;
1252	<	break;
1253	<	}
1254	<	break;
1255	<
1256	<	case G_ZCONSFORCEPOLICY:
1257	<	switch( the_type ){
1258	<
1259	<	case STRING:
1260	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1261	<
1262	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1263	<	{
1264	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1265	<	}
1266	<	have_zcons_force_policy = 1;
1267	<	return 1;
1268	<	break;
1269	<
1270	<	case DOUBLE:
1271	<	the_event->err_msg =
1272	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1273	<	return 0;
1274	<	break;
1275	<
1276	<	case INT:
1277	<	the_event->err_msg =
1278	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1279	<	return 0;
1280	<	break;
1281	<
1282	<	default:
1283	<	the_event->err_msg =
1284	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1285	<	return 0;
1286	<	break;
1287	<	}
1288	<	break;
1289	<
1290	<	case G_ZCONSGAP:
1291	<	switch( the_type ){
1292	<
1293	<	case STRING:
1294	<	the_event->err_msg =
1295	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1296	<	return 0;
1297	<	break;
1298	<
1299	<	case DOUBLE:
1300	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1301	<	have_zcons_gap= 1;
1302	<	return 1;
1303	<	break;
1304	<
1305	<	case INT:
1306	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1307	<	have_zcons_gap= 1;
1308	<	return 1;
1309	<	break;
1310	<
1311	<	default:
1312	<	the_event->err_msg =
1313	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1314	<	return 0;
1315	<	break;
1316	<	}
1317	<	break;
1318	<
1319	<	case G_ZCONSFIXTIME:
1320	<	switch( the_type ){
1321	<
1322	<	case STRING:
1323	<	the_event->err_msg =
1324	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1325	<	return 0;
1326	<	break;
1327	<
1328	<	case DOUBLE:
1329	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1330	<	have_zcons_fixtime= 1;
1331	<	return 1;
1332	<	break;
1333	<
1334	<	case INT:
1335	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1336	<	have_zcons_fixtime= 1;
1337	<	return 1;
1338	<	break;
1339	<
1340	<	default:
1341	<	the_event->err_msg =
1342	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1343	<	return 0;
1344	<	break;
1345	<	}
1346	<	break;
1347	<
1348	<	case G_ZCONSUSINGSMD:
1349	<	switch( the_type ){
1350	<
1351	<	case STRING:
1352	<	the_event->err_msg =
1353	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1354	<	return 0;
1355	<	break;
1356	<
1357	<	case DOUBLE:
1358	<	the_event->err_msg =
1359	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1360	<	return 0;
1361	<	break;
1362	<
1363	<	case INT:
1364	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1365	<	have_zcons_using_smd= 1;
1366	<	return 1;
1367	<	break;
1368	<
1369	<	default:
1370	<	the_event->err_msg =
1371	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1372	<	return 0;
1373	<	break;
1374	<	}
1375	<	break;
1376	<
1377	<	case G_MINIMIZER:
1378	<	switch( the_type ){
1379	<
1380	<	case STRING:
1381	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1382	<
1383	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1384	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1385	<	}
1386	<	have_minimizer= 1;
1387	<	return 1;
1388	<	break;
1389	<
1390	<	case DOUBLE:
1391	<	the_event->err_msg =
1392	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1393	<	return 0;
1394	<	break;
1395	<
1396	<	case INT:
1397	<	the_event->err_msg =
1398	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1399	<	return 0;
1400	<	break;
1401	<
1402	<	default:
1403	<	the_event->err_msg =
1404	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1405	<	return 0;
1406	<	break;
1407	<	}
1408	<	break;
1409	<
1410	<	case G_MIN_MAXITER:
1411	<	switch( the_type ){
1412	<
1413	<	case STRING:
1414	<	the_event->err_msg =
1415	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1416	<	return 1;
1417	<	break;
1418	<
1419	<	case DOUBLE:
1420	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1421	<	have_minimizer_maxiteration = 1;
1422	<	return 1;
1423	<	break;
1424	<
1425	<	case INT:
1426	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1427	<	have_minimizer_maxiteration = 1;
1428	<	return 1;
1429	<	break;
1430	<
1431	<	default:
1432	<	the_event->err_msg =
1433	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1434	<	return 0;
1435	<	break;
1436	<	}
1437	<	break;
1438	<
1439	<	case G_MIN_WRITEFRQ:
1440	<	switch( the_type ){
1441	<
1442	<	case STRING:
1443	<	the_event->err_msg =
1444	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1445	<	return 1;
1446	<	break;
1447	<
1448	<	case DOUBLE:
1449	<	the_event->err_msg =
1450	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1451	<	return 1;
1452	<	break;
1453	<
1454	<	case INT:
1455	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1456	<	have_minimizer_writefrq = 1;
1457	<	return 1;
1458	<	break;
1459	<
1460	<	default:
1461	<	the_event->err_msg =
1462	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1463	<	return 0;
1464	<	break;
1465	<	}
1466	<	break;
1467	<
1468	<	case G_MIN_STEPSIZE:
1469	<	switch( the_type ){
1470	<
1471	<	case STRING:
1472	<	the_event->err_msg =
1473	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1474	<	return 1;
1475	<	break;
1476	<
1477	<	case DOUBLE:
1478	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1479	<	have_minimizer_stepsize = 1;
1480	<	return 1;
1481	<	break;
1482	<
1483	<	case INT:
1484	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1485	<	have_minimizer_stepsize = 1;
1486	<	return 1;
1487	<	break;
1488	<
1489	<	default:
1490	<	the_event->err_msg =
1491	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1492	<	return 0;
1493	<	break;
1494	<	}
1495	<	break;
1496	<
1497	<	case G_MIN_FTOL:
1498	<	switch( the_type ){
1499	<
1500	<	case STRING:
1501	<	the_event->err_msg =
1502	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1503	<	return 1;
1504	<	break;
1505	<
1506	<	case DOUBLE:
1507	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1508	<	have_minimizer_ftol = 1;
1509	<	return 1;
1510	<	break;
1511	<
1512	<	case INT:
1513	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1514	<	have_minimizer_ftol = 1;
1515	<	return 1;
1516	<	break;
1517	<
1518	<	default:
1519	<	the_event->err_msg =
1520	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1521	<	return 0;
1522	<	break;
1523	<	}
1524	<	break;
1525	<
1526	<	case G_MIN_GTOL:
1527	<	switch( the_type ){
1528	<
1529	<	case STRING:
1530	<	the_event->err_msg =
1531	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1532	<	return 1;
1533	<	break;
1534	<
1535	<	case DOUBLE:
1536	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1537	<	have_minimizer_gtol = 1;
1538	<	return 1;
1539	<	break;
1540	<
1541	<	case INT:
1542	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1543	<	have_minimizer_gtol = 1;
1544	<	return 1;
1545	<	break;
1546	<
1547	<	default:
1548	<	the_event->err_msg =
1549	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1550	<	return 0;
1551	<	break;
1552	<	}
1553	<	break;
1554	<
1555	<	case G_MIN_LSMAXITER:
1556	<	switch( the_type ){
1557	<
1558	<	case STRING:
1559	<	the_event->err_msg =
1560	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1561	<	return 1;
1562	<	break;
1563	<
1564	<	case DOUBLE:
1565	<	the_event->err_msg =
1566	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1567	<	return 1;
1568	<	break;
1569	<
1570	<	case INT:
1571	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1572	<	have_minimizer_ls_maxiteration = 1;
1573	<	return 1;
1574	<	break;
1575	<
1576	<	default:
1577	<	the_event->err_msg =
1578	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1579	<	return 0;
1580	<	break;
1581	<	}
1582	<	break;
1583	<
1584	<	case G_MIN_LSTOL:
1585	<	switch( the_type ){
1586	<
1587	<	case STRING:
1588	<	the_event->err_msg =
1589	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1590	<	return 1;
1591	<	break;
1592	<
1593	<	case DOUBLE:
1594	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1595	<	have_minimizer_ls_tol = 1;
1596	<	return 1;
1597	<	break;
1598	<
1599	<	case INT:
1600	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1601	<	have_minimizer_ls_tol = 1;
1602	<	return 1;
1603	<	break;
1604	<
1605	<	default:
1606	<	the_event->err_msg =
1607	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1608	<	return 0;
1609	<	break;
1610	<	}
1611	<	break;
1612	<
1613	<	// add more token cases here.
1614	<	case G_SEED:
1615	<	switch( the_type ){
1616	<
1617	<	case STRING:
1618	<	the_event->err_msg =
1619	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1620	<	return 0;
1621	<	return 0;
1622	<	break;
1623	<
1624	<	case DOUBLE:
1625	<	have_seed = 1;
1626	<	seed = (int)the_event->evt.asmt.rhs.dval;
1627	<	return 1;
1628	<	break;
1629	<
1630	<	case INT:
1631	<	have_seed = 1;
1632	<	seed =  the_event->evt.asmt.rhs.ival ;
1633	<	return 1;
1634	<	break;
1635	<
1636	<	default:
1637	<	the_event->err_msg =
1638	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1639	<	return 0;
1640	<	break;
1641	<	}
1642	<	break;
1643	<
1644	<	case G_USE_SOLID_THERM_INT:
1645	<	if( the_type == STRING ){
1646	<
1647	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1648	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1649	<	else{
1650	<	the_event->err_msg =
1651	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1652	<	return 0;
1653	<	}
1654	<	return 1;
1655	<	}
1656	<
1657	<	the_event->err_msg =
1658	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1659	<	return 0;
1660	<	break;
1661	<
1662	<	case G_USE_LIQUID_THERM_INT:
1663	<	if( the_type == STRING ){
1664	<
1665	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1666	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1667	<	else{
1668	<	the_event->err_msg =
1669	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1670	<	return 0;
1671	<	}
1672	<	return 1;
1673	<	}
1674	<
1675	<	the_event->err_msg =
1676	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1677	<	return 0;
1678	<	break;
1679	<
1680	<	case G_THERM_INT_LAMBDA:
1681	<	switch( the_type ){
1682	<
1683	<	case STRING:
1684	<	the_event->err_msg =
1685	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1686	<	return 1;
1687	<	break;
1688	<
1689	<	case DOUBLE:
1690	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1691	<	have_thermodynamic_integration_lambda = 1;
1692	<	return 1;
1693	<	break;
1694	<
1695	<	case INT:
1696	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1697	<	have_thermodynamic_integration_lambda = 1;
1698	<	return 1;
1699	<	break;
1700	<
1701	<	default:
1702	<	the_event->err_msg =
1703	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1704	<	return 0;
1705	<	break;
1706	<	}
1707	<	break;
1708	<
1709	<	case G_THERM_INT_K:
1710	<	switch( the_type ){
1711	<
1712	<	case STRING:
1713	<	the_event->err_msg =
1714	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1715	<	return 1;
1716	<	break;
1717	<
1718	<	case DOUBLE:
1719	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1720	<	have_thermodynamic_integration_k = 1;
1721	<	return 1;
1722	<	break;
1723	<
1724	<	case INT:
1725	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1726	<	have_thermodynamic_integration_k = 1;
1727	<	return 1;
1728	<	break;
1729	<
1730	<	default:
1731	<	the_event->err_msg =
1732	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1733	<	return 0;
1734	<	break;
1735	<	}
1736	<	break;
1737	<
1738	<	case G_FORCEFIELD_VARIANT:
1739	<	if( the_type == STRING ){
1740	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1741	<	have_forcefield_variant = 1;
1742	<	return 1;
1743	<	}
1744	<
1745	<	the_event->err_msg =
1746	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1747	<	return 0;
1748	<	break;
1749	<	// add more token cases here.
1750	<
1751	<	case G_FORCEFIELD_FILENAME:
1752	<	if( the_type == STRING ){
1753	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1754	<	have_forcefield_filename = 1;
1755	<	return 1;
1756	<	}
1757	<
1758	<	the_event->err_msg =
1759	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1760	<	return 0;
1761	<	break;
1762	<
1763	<	case G_THERM_INT_DIST_SPRING:
1764	<	switch( the_type ){
1765	<
1766	<	case STRING:
1767	<	the_event->err_msg =
1768	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1769	<	return 1;
1770	<	break;
1771	<
1772	<	case DOUBLE:
1773	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1774	<	have_dist_spring_constant = 1;
1775	<	return 1;
1776	<	break;
1777	<
1778	<	case INT:
1779	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1780	<	have_dist_spring_constant = 1;
1781	<	return 1;
1782	<	break;
1783	<
1784	<	default:
1785	<	the_event->err_msg =
1786	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1787	<	return 0;
1788	<	break;
1789	<	}
1790	<	break;
1791	<
1792	<	case G_THERM_INT_THETA_SPRING:
1793	<	switch( the_type ){
1794	<
1795	<	case STRING:
1796	<	the_event->err_msg =
1797	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1798	<	return 1;
1799	<	break;
1800	<
1801	<	case DOUBLE:
1802	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1803	<	have_theta_spring_constant = 1;
1804	<	return 1;
1805	<	break;
1806	<
1807	<	case INT:
1808	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1809	<	have_theta_spring_constant = 1;
1810	<	return 1;
1811	<	break;
1812	<
1813	<	default:
1814	<	the_event->err_msg =
1815	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1816	<	return 0;
1817	<	break;
1818	<	}
1819	<	break;
1820	<
1821	<	case G_THERM_INT_OMEGA_SPRING:
1822	<	switch( the_type ){
1823	<
1824	<	case STRING:
1825	<	the_event->err_msg =
1826	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1827	<	return 1;
1828	<	break;
1829	<
1830	<	case DOUBLE:
1831	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1832	<	have_omega_spring_constant = 1;
1833	<	return 1;
1834	<	break;
1835	<
1836	<	case INT:
1837	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1838	<	have_omega_spring_constant = 1;
1839	<	return 1;
1840	<	break;
1841	<
1842	<	default:
1843	<	the_event->err_msg =
1844	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1845	<	return 0;
1846	<	break;
1847	<	}
1848	<	break;
1849	<	// add more token cases here.
334	>	ParamMap::iterator i;
335	>	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
336	>	if (!i->second->isOptional() && i->second->empty()) {
337	>	err +=  i->second->getKeyword() + "\n";
338		}
339		}
1852	–
1853	–	switch( the_type ){
1854	–
1855	–	case STRING:
1856	–	sprintf( err,
1857	–	"\tUnrecognized assignment:\n"
1858	–	"\t\t-> %s = %s\n",
1859	–	lhs, the_event->evt.asmt.rhs.sval );
1860	–	break;
1861	–
1862	–	case DOUBLE:
1863	–	sprintf( err,
1864	–	"\tUnrecognized assignment:\n"
1865	–	"\t\t-> %s = %lf\n",
1866	–	lhs, the_event->evt.asmt.rhs.dval );
1867	–	break;
1868	–
1869	–	case INT:
1870	–	sprintf( err,
1871	–	"\tUnrecognized assignment:\n"
1872	–	"\t\t-> %s = %d\n",
1873	–	lhs, the_event->evt.asmt.rhs.ival );
1874	–	break;
1875	–
1876	–	default:
1877	–	sprintf( err,
1878	–	"\tUnrecognized assignment:\n"
1879	–	"\t\t-> %s = ?\n",
1880	–	lhs );
1881	–	break;
1882	–	}
1883	–
1884	–	the_event->err_msg = strdup( err );
1885	–	return 0;
1886	–	}
340
341	<	char* Globals::checkMe( void ){
341	>	CheckParameter(ForceField, isNotEmpty());
342	>	CheckParameter(NComponents,isPositive());
343	>	CheckParameter(TargetTemp, isPositive());
344	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
345	>	isEqualIgnoreCase(std::string("NVT")) ||
346	>	isEqualIgnoreCase(std::string("NPTi")) ||
347	>	isEqualIgnoreCase(std::string("NPTf")) ||
348	>	isEqualIgnoreCase(std::string("NPTxyz")) );
349	>	CheckParameter(Dt, isPositive());
350	>	CheckParameter(RunTime, isPositive());
351	>	CheckParameter(InitialConfig, isNotEmpty());
352	>	CheckParameter(FinalConfig, isNotEmpty());
353	>	CheckParameter(NMol, isPositive());
354	>	CheckParameter(Density, isPositive());
355	>	CheckParameter(Box, isPositive());
356	>	CheckParameter(BoxX, isPositive());
357	>	CheckParameter(BoxY, isPositive());
358	>	CheckParameter(BoxZ, isPositive());
359	>	CheckParameter(SampleTime, isNonNegative());
360	>	CheckParameter(ResetTime, isNonNegative());
361	>	CheckParameter(StatusTime, isNonNegative());
362	>	CheckParameter(CutoffRadius, isPositive());
363	>	CheckParameter(SwitchingRadius, isNonNegative());
364	>	CheckParameter(Dielectric, isPositive());
365	>	CheckParameter(ThermalTime,  isNonNegative());
366	>	CheckParameter(TargetPressure,  isPositive());
367	>	CheckParameter(TauThermostat, isPositive());
368	>	CheckParameter(TauBarostat, isPositive());
369	>	CheckParameter(ZconsTime, isPositive());
370	>	CheckParameter(NZconstraints, isPositive());
371	>	CheckParameter(ZconsTol, isPositive());
372	>	//CheckParameter(ZconsForcePolicy,);
373	>	CheckParameter(Seed, isPositive());
374	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
375	>	isEqualIgnoreCase(std::string("CG")));
376	>	CheckParameter(MinimizerMaxIter, isPositive());
377	>	CheckParameter(MinimizerWriteFrq, isPositive());
378	>	CheckParameter(MinimizerStepSize, isPositive());
379	>	CheckParameter(MinimizerFTol, isPositive());
380	>	CheckParameter(MinimizerGTol, isPositive());
381	>	CheckParameter(MinimizerLSTol, isPositive());
382	>	CheckParameter(MinimizerLSMaxIter, isPositive());
383	>	CheckParameter(ZconsGap, isPositive());
384	>	CheckParameter(ZconsFixtime, isPositive());
385	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
386	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
387	>	CheckParameter(ForceFieldVariant, isNotEmpty());
388	>	CheckParameter(ForceFieldFileName, isNotEmpty());
389	>	CheckParameter(ThermIntDistSpringConst, isPositive());
390	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
391	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
392	>	CheckParameter(SurfaceTension, isPositive());
393	>	CheckParameter(ElectrostaticSummationMethod,
394	>	isEqualIgnoreCase(std::string("NONE")) ||
395	>	isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
396	>	isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
397	>	isEqualIgnoreCase(std::string("REACTION_FIELD")));
398	>	CheckParameter(ElectrostaticScreeningMethod,
399	>	isEqualIgnoreCase(std::string("UNDAMPED")) ||
400	>	isEqualIgnoreCase(std::string("DAMPED")));
401	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
402	>	isEqualIgnoreCase(std::string("MAX")) ||
403	>	isEqualIgnoreCase(std::string("TRADITIONAL")));
404	>	CheckParameter(SwitchingFunctionType,
405	>	isEqualIgnoreCase(std::string("CUBIC")) ||
406	>	isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
407	>	//CheckParameter(StatFileFormat,);
408	>	//CheckParameter(MixingRule,);
409	>	CheckParameter(OrthoBoxTolerance, isPositive());
410	>	CheckParameter(ThermIntDistSpringConst, isPositive());
411	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
412	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
413	>	CheckParameter(DampingAlpha,isNonNegative());
414	>	CheckParameter(SkinThickness, isPositive());
415
416	<	char err[300];
417	<	short int have_err = 0;
418	<
1893	<	strcpy( err, "The following required keywords are missing:\n" );
416	>	//@todo memory leak
417	>	if( have_err )
418	>	return strdup( err.c_str() );
419
420	<	if( !have_force_field ){
1896	<	strcat( err, "\t\t->forceField\n" );
1897	<	have_err= 1;
1898	<	}
420	>	return NULL;
421
1900	–	if( !have_n_components ){
1901	–	strcat( err, "\t\t->nComponents\n" );
1902	–	have_err= 1;
1903	–	}
422
1905	–
1906	–	if ( !have_ensemble ) {
1907	–	// I'm not doing MD:
1908	–	if ( !have_minimizer ) {
1909	–	// I'm not doing MD or minimization:
1910	–	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
1911	–	have_err = 1;
1912	–	} else {
1913	–	// I'm a minimizer:
1914	–	}
1915	–	} else {
1916	–	// I *am* doing MD:
1917	–	if( !have_dt ){
1918	–	strcat( err, "\t\t->dt (timestep in fs)\n" );
1919	–	have_err= 1;
1920	–	}
1921	–	if( !have_run_time ){
1922	–	strcat( err, "\t\t->runTime (total run time in fs)\n" );
1923	–	have_err= 1;
1924	–	}
1925	–	}
1926	–
1927	–	if( have_err ) return strdup( err );
1928	–
1929	–	return NULL;
423		}
424
425		int Globals::globalEnd( event* the_event ){
#	Line 1936 | Line 429 | int Globals::globalEnd( event* the_event ){
429
430		return 1;
431		}
1939	–
1940	–	int Globals::hash( char* text ){
1941	–
1942	–	register unsigned short int i = 0; // loop counter
1943	–	int key = 0; // the hash key
1944	–
1945	–	while( text[i] != '\0' ){
1946	–
1947	–	key = ( ( key << hash_shift ) + text[i] ) % hash_size;
1948	–
1949	–	i++;
1950	–	}
1951	–
1952	–	if( key < 0 ){
1953	–
1954	–	// if the key is less than zero, we've had an overflow error
1955	–
1956	–	sprintf( painCave.errMsg,
1957	–	"There has been an overflow error in the Globals' hash key.");
1958	–	painCave.isFatal = 1;
1959	–	simError();
1960	–	#ifdef IS_MPI
1961	–	if( painCave.isEventLoop ){
1962	–	if( worldRank == 0 ) mpiInterfaceExit();
1963	–	}
1964	–	#endif //is_mpi
1965	–	}
1966	–
1967	–	return key;
1968	–	}
1969	–
1970	–	void Globals::addHash( char* text, int token ){
1971	–
1972	–	int key;
1973	–	LinkedCommand* the_element;
1974	–
1975	–	the_element = new LinkedCommand;
1976	–	the_element->setValues( text, token );
1977	–
1978	–	key = hash( text );
1979	–
1980	–	the_element->setNext( command_table[key] );
1981	–	command_table[key] = the_element;
1982	–	}

Diff Legend

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