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

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 404 by gezelter, Tue Mar 8 21:07:14 2005 UTC vs.
Revision 770 by tim, Fri Dec 2 15:38:03 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"
48	–	#ifdef IS_MPI
49	–	#include "io/mpiBASS.h"
50	–	#endif // is_mpi
49
50	<	/*
53	<	* The following section lists all of the defined tokens for the
54	<	* gloabal 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	<	*/
50	>	#include "io/ParamConstraint.hpp"
51
52	<	//required parameters
53	<	#define G_FORCEFIELD         1
54	<	#define G_NCOMPONENTS        2
63	<	#define G_TARGETTEMP         3
64	<	#define G_ENSEMBLE           4
65	<	#define G_DT                 5
66	<	#define G_RUNTIME            6
67	<
68	<	//optional parameters
69	<	#define G_INITIALCONFIG      7
70	<	#define G_FINALCONFIG        8
71	<	#define G_NMOL               9
72	<	#define G_DENSITY           10
73	<	#define G_BOX               11
74	<	#define G_BOXX              12
75	<	#define G_BOXY              13
76	<	#define G_BOXZ              14
77	<	#define G_SAMPLETIME        15
78	<	#define G_STATUSTIME        16
79	<	#define G_RCUT              17
80	<	#define G_RSW               18
81	<	#define G_DIELECTRIC        19
82	<	#define G_TEMPSET           20
83	<	#define G_THERMALTIME       21
84	<	#define G_USEPBC            22
85	<	#define G_MIXINGRULE        23
86	<	#define G_USERF             24
87	<	#define G_TARGETPRESSURE    25
88	<	#define G_TAUTHERMOSTAT     26
89	<	#define G_TAUBAROSTAT       27
90	<	#define G_ZCONSTIME         28
91	<	#define G_NZCONSTRAINTS     29
92	<	#define G_ZCONSTOL          30
93	<	#define G_ZCONSFORCEPOLICY  31
94	<	#define G_SEED              32
95	<	#define G_RESETTIME         33
96	<	#define G_USEINITTIME       34
97	<	#define G_USEINIT_XS_STATE  35
98	<	#define G_ORTHOBOXTOLERANCE 36
99	<	#define G_MINIMIZER         37
100	<	#define G_MIN_MAXITER       38
101	<	#define G_MIN_WRITEFRQ      39
102	<	#define G_MIN_STEPSIZE      40
103	<	#define G_MIN_FTOL          41
104	<	#define G_MIN_GTOL          42
105	<	#define G_MIN_LSTOL         43
106	<	#define G_MIN_LSMAXITER     44
107	<	#define G_ZCONSGAP          45
108	<	#define G_ZCONSFIXTIME      46
109	<	#define G_ZCONSUSINGSMD     47
110	<	#define G_USE_SOLID_THERM_INT     48
111	<	#define G_USE_LIQUID_THERM_INT    49
112	<	#define G_THERM_INT_LAMBDA  50
113	<	#define G_THERM_INT_K       51
114	<	#define G_FORCEFIELD_VARIANT 52
115	<	#define G_FORCEFIELD_FILENAME 53
116	<	Globals::Globals(){
117	<	initalize();
118	<	}
119	<
120	<	Globals::~Globals(){
121	<	int i;
122	<
123	<	for( i=0; i<hash_size; i++ ){
124	<	if( command_table[i] != NULL ) delete command_table[i];
125	<	}
126	<	delete[] command_table;
127	<
128	<	if( components != NULL ){
129	<	for( i=0; i<n_components; i++ ) delete components[i];
130	<	delete[] components;
131	<	}
132	<	}
133	<
134	<	void Globals::initalize(){
135	<	int i;
136	<
137	<	hash_size = 23;
138	<	hash_shift = 4;
139	<
140	<	components = NULL;
141	<
142	<	command_table = new LinkedCommand*[hash_size];
143	<	for( i=0; i<hash_size; i++ ) command_table[i] = NULL;
144	<
145	<	addHash( "forceField",    G_FORCEFIELD );
146	<	addHash( "nComponents",   G_NCOMPONENTS );
147	<	addHash( "targetTemp",    G_TARGETTEMP );
148	<	addHash( "ensemble",      G_ENSEMBLE );
149	<
150	<	addHash( "dt",            G_DT );
151	<	addHash( "runTime",       G_RUNTIME );
152	<
153	<	addHash( "initialConfig", G_INITIALCONFIG );
154	<	addHash( "finalConfig",   G_FINALCONFIG );
155	<	addHash( "nMol",          G_NMOL );
156	<	addHash( "density",       G_DENSITY );
157	<	addHash( "box",           G_BOX );
158	<	addHash( "boxX",          G_BOXX );
159	<	addHash( "boxY",          G_BOXY );
160	<	addHash( "boxZ",          G_BOXZ );
161	<	addHash( "sampleTime",    G_SAMPLETIME );
162	<	addHash( "resetTime",     G_RESETTIME );
163	<	addHash( "statusTime",    G_STATUSTIME );
164	<	addHash( "cutoffRadius",  G_RCUT );
165	<	addHash( "switchingRadius",  G_RSW );
166	<	addHash( "dielectric",    G_DIELECTRIC );
167	<	addHash( "tempSet",       G_TEMPSET );
168	<	addHash( "thermalTime",   G_THERMALTIME );
169	<	addHash( "mixingRule",    G_MIXINGRULE);
170	<	addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
171	<	addHash( "useReactionField",                     G_USERF );
172	<	addHash( "targetPressure",                       G_TARGETPRESSURE);
173	<	addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
174	<	addHash( "tauBarostat",                          G_TAUBAROSTAT);
175	<	addHash( "zconsTime",                            G_ZCONSTIME);
176	<	addHash( "nZconstraints",                        G_NZCONSTRAINTS);
177	<	addHash( "zconsTol",                             G_ZCONSTOL);
178	<	addHash( "zconsForcePolicy",                     G_ZCONSFORCEPOLICY);
179	<	addHash( "seed",                                 G_SEED);
180	<	addHash( "useInitialTime",                       G_USEINITTIME);
181	<	addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
182	<	addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
183	<	addHash( "minimizer",                            G_MINIMIZER);
184	<	addHash( "minimizerMaxIter",                     G_MIN_MAXITER);
185	<	addHash( "minimizerWriteFrq",                    G_MIN_WRITEFRQ);
186	<	addHash( "minimizerStepSize",                    G_MIN_STEPSIZE);
187	<	addHash( "minimizerFTol",                        G_MIN_FTOL);
188	<	addHash( "minimizerGTol",                        G_MIN_GTOL);
189	<	addHash( "minimizerLSTol",                       G_MIN_LSTOL);
190	<	addHash( "minimizerLSMaxIter",                   G_MIN_LSMAXITER);
191	<	addHash( "zconsGap",                             G_ZCONSGAP);
192	<	addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
193	<	addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
194	<	addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
195	<	addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
196	<	addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
197	<	addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
198	<	addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
199	<	addHash( "forceFieldFileName",                    G_FORCEFIELD_FILENAME);
200	<
201	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
202	<	usePBC = 1; //default  periodic boundry conditions to on
203	<	useRF  = 0;
204	<	useInitTime = 0; // default to pull init time from the init file
205	<	useInitXSstate = 0; // default to pull the extended state from the init file
206	<	orthoBoxTolerance = 1E-6;
207	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
208	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
209	<
210	<	have_force_field =  0;
211	<	have_n_components = 0;
212	<	have_target_temp =  0;
213	<	have_ensemble =     0;
214	<	have_dt =           0;
215	<	have_run_time =     0;
216	<
217	<	have_initial_config = 0;
218	<	have_final_config =   0;
219	<	have_n_mol =          0;
220	<	have_density =        0;
221	<	have_box =            0;
222	<	have_box_x =          0;
223	<	have_box_y =          0;
224	<	have_box_y =          0;
225	<	have_box_z =          0;
226	<	have_sample_time =    0;
227	<	have_status_time =    0;
228	<	have_reset_time =     0;
229	<	have_thermal_time =   0;
230	<	have_rcut =           0;
231	<	have_rsw =            0;
232	<	have_dielectric =     0;
233	<	have_tempSet =        0;
234	<	have_target_pressure =0;
235	<	have_q_mass =         0;
236	<	have_tau_thermostat = 0;
237	<	have_tau_barostat   = 0;
238	<	have_zcons_time     = 0;
239	<	have_n_zConstraints = 0;
240	<	have_zConstraints   = 0;
241	<	have_zcons_tol = 0;
242	<	have_zcons_gap = 0;
243	<	have_zcons_fixtime = 0;
244	<	have_zcons_using_smd = 0;
245	<	have_seed = 0;
246	<	have_minimizer = 0;
247	<	have_minimizer_maxiteration = 0;
248	<	have_minimizer_writefrq = 0;
249	<	have_minimizer_stepsize = 0;
250	<	have_minimizer_ftol = 0;
251	<	have_minimizer_gtol = 0;
252	<	have_minimizer_ls_tol = 0;
253	<	have_minimizer_ls_maxiteration = 0;
254	<	have_thermodynamic_integration_lambda = 0;
255	<	have_thermodynamic_integration_k = 0;
256	<	have_forcefield_variant = 0;
257	<	have_forcefield_filename = 0;
258	<
259	<	}
260	<
261	<	int Globals::newComponent( event* the_event ){
262	<
263	<	current_component = new Component;
264	<	int index = the_event->evt.blk_index;
265	<	char err[200];
266	<
267	<	if( have_n_components && index < n_components )
268	<	components[index] = current_component;
269	<	else{
270	<	if( have_n_components ){
271	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
272	<	index );
273	<	the_event->err_msg = strdup( err );
274	<	return 0;
275	<	}
276	<	else{
277	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
278	<	" first component declaration." );
279	<	return 0;
280	<	}
281	<	}
52	>	namespace oopse {
53	>	Globals::Globals() {
54	>	DefineParameter(ForceField, "forceField")
55
56	<	return 1;
57	<	}
58	<
56	>	DefineOptionalParameter(TargetTemp, "targetTemp");
57	>	DefineOptionalParameter(Ensemble, "ensemble");
58	>	DefineOptionalParameter(Dt, "dt");
59	>	DefineOptionalParameter(RunTime, "runTime");
60	>	DefineOptionalParameter(InitialConfig, "initialConfig");
61	>	DefineOptionalParameter(FinalConfig, "finalConfig");
62	>	DefineOptionalParameter(SampleTime, "sampleTime");
63	>	DefineOptionalParameter(ResetTime, "resetTime");
64	>	DefineOptionalParameter(StatusTime, "statusTime");
65	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
66	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
67	>	DefineOptionalParameter(Dielectric, "dielectric");
68	>	DefineOptionalParameter(TempSet, "tempSet");
69	>	DefineOptionalParameter(ThermalTime, "thermalTime");
70	>	DefineOptionalParameter(TargetPressure, "targetPressure");
71	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
72	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
73	>	DefineOptionalParameter(ZconsTime, "zconsTime");
74	>	DefineOptionalParameter(ZconsTol, "zconsTol");
75	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
76	>	DefineOptionalParameter(Seed, "seed");
77	>	DefineOptionalParameter(Minimizer, "minimizer");
78	>	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
79	>	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
80	>	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
81	>	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
82	>	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
83	>	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
84	>	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
85	>	DefineOptionalParameter(ZconsGap, "zconsGap");
86	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
87	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
88	>	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
89	>	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
90	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
91	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
92	>	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
93	>	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
94	>	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
95	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
96	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
97	>	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
98	>	DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
99	>	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100	>	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
101	>	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
102	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
103	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
104	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
105	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
106	>	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
107	>	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
108	>	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
109	>	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
110	>	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
111	>	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
112	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
113	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
114	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
115	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
116
117
118	<	int Globals::componentAssign( event* the_event ){
119	<
290	<	switch( the_event->evt.asmt.asmt_type ){
118	>	deprecatedKeywords_.insert("nComponents");
119	>	deprecatedKeywords_.insert("nZconstraints");
120
292	–	case STRING:
293	–	return current_component->assignString( the_event->evt.asmt.lhs,
294	–	the_event->evt.asmt.rhs.sval,
295	–	&(the_event->err_msg));
296	–	break;
297	–
298	–	case DOUBLE:
299	–	return current_component->assignDouble( the_event->evt.asmt.lhs,
300	–	the_event->evt.asmt.rhs.dval,
301	–	&(the_event->err_msg));
302	–	break;
303	–
304	–	case INT:
305	–	return current_component->assignInt( the_event->evt.asmt.lhs,
306	–	the_event->evt.asmt.rhs.ival,
307	–	&(the_event->err_msg));
308	–	break;
309	–
310	–	default:
311	–	the_event->err_msg = strdup( "Globals error. Invalid component"
312	–	" assignment type" );
313	–	return 0;
314	–	break;
315	–	}
316	–	return 0;
121		}
122
123	<	int Globals::componentEnd( event* the_event ){
123	>	Globals::~Globals() {
124
321	–	the_event->err_msg = current_component->checkMe();
322	–	if( the_event->err_msg != NULL ) return 0;
125
324	–	return 1;
126		}
127
128	<	int Globals::newZconstraint( event* the_event ){
129	<
128	>	void Globals::validate() {
129	>	DataHolder::validate();
130
131	<	int index = the_event->evt.blk_index;
132	<	char err[200];
133	<	current_zConstraint = new ZconStamp( index );
134	<
135	<	have_zConstraints = 1;
131	>	CheckParameter(ForceField, isNotEmpty());
132	>	CheckParameter(TargetTemp, isPositive());
133	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
134	>	CheckParameter(Dt, isPositive());
135	>	CheckParameter(RunTime, isPositive());
136	>	CheckParameter(InitialConfig, isNotEmpty());
137	>	CheckParameter(FinalConfig, isNotEmpty());
138	>	CheckParameter(SampleTime, isNonNegative());
139	>	CheckParameter(ResetTime, isNonNegative());
140	>	CheckParameter(StatusTime, isNonNegative());
141	>	CheckParameter(CutoffRadius, isPositive());
142	>	CheckParameter(SwitchingRadius, isNonNegative());
143	>	CheckParameter(Dielectric, isPositive());
144	>	CheckParameter(ThermalTime,  isNonNegative());
145	>	CheckParameter(TargetPressure,  isPositive());
146	>	CheckParameter(TauThermostat, isPositive());
147	>	CheckParameter(TauBarostat, isPositive());
148	>	CheckParameter(ZconsTime, isPositive());
149	>	CheckParameter(ZconsTol, isPositive());
150	>	CheckParameter(Seed, isPositive());
151	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
152	>	CheckParameter(MinimizerMaxIter, isPositive());
153	>	CheckParameter(MinimizerWriteFrq, isPositive());
154	>	CheckParameter(MinimizerStepSize, isPositive());
155	>	CheckParameter(MinimizerFTol, isPositive());
156	>	CheckParameter(MinimizerGTol, isPositive());
157	>	CheckParameter(MinimizerLSTol, isPositive());
158	>	CheckParameter(MinimizerLSMaxIter, isPositive());
159	>	CheckParameter(ZconsGap, isPositive());
160	>	CheckParameter(ZconsFixtime, isPositive());
161	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
162	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
163	>	CheckParameter(ForceFieldVariant, isNotEmpty());
164	>	CheckParameter(ForceFieldFileName, isNotEmpty());
165	>	CheckParameter(ThermIntDistSpringConst, isPositive());
166	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
167	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
168	>	CheckParameter(SurfaceTension, isPositive());
169	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
170	>	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
171	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
172	>	CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
173	>	//CheckParameter(StatFileFormat,);
174	>	//CheckParameter(MixingRule,);
175	>	CheckParameter(OrthoBoxTolerance, isPositive());
176	>	CheckParameter(ThermIntDistSpringConst, isPositive());
177	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
178	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
179	>	CheckParameter(DampingAlpha,isNonNegative());
180	>	CheckParameter(SkinThickness, isPositive());
181
182	<	if( have_n_zConstraints && index < n_zConstraints )
183	<	zConstraints[index] = current_zConstraint;
184	<	else{
339	<	if( have_n_zConstraints ){
340	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
341	<	index );
342	<	the_event->err_msg = strdup( err );
343	<	return 0;
182	>	for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
183	>	if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
184	>	std::cout << "Globals Error: can not find molecule stamp for component" << std::endl;
185		}
186	<	else{
346	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
347	<	" not given before"
348	<	" first zConstraint declaration." );
349	<	return 0;
350	<	}
351	<	}
352	<
353	<	return 1;
186	>	}
187		}
355	–
356	–
357	–
358	–	int Globals::zConstraintAssign( event* the_event ){
359	–
360	–	switch( the_event->evt.asmt.asmt_type ){
188
189	<	case STRING:
190	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
191	<	the_event->evt.asmt.rhs.sval,
365	<	&(the_event->err_msg));
366	<	break;
367	<
368	<	case DOUBLE:
369	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
370	<	the_event->evt.asmt.rhs.dval,
371	<	&(the_event->err_msg));
372	<	break;
373	<
374	<	case INT:
375	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
376	<	the_event->evt.asmt.rhs.ival,
377	<	&(the_event->err_msg));
378	<	break;
379	<
380	<	default:
381	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
382	<	" assignment type" );
383	<	return 0;
384	<	break;
385	<	}
386	<	return 0;
189	>	bool Globals::addComponent(Component* comp) {
190	>	components_.push_back(comp);
191	>	return true;
192		}
193
194	<	int Globals::zConstraintEnd( event* the_event ){
195	<
196	<	the_event->err_msg = current_zConstraint->checkMe();
392	<	if( the_event->err_msg != NULL ) return 0;
393	<
394	<	return 1;
194	>	bool Globals::addZConsStamp(ZConsStamp* zcons) {
195	>	zconstraints_.push_back(zcons);
196	>	return true;
197		}
396	–
397	–	int Globals::globalAssign( event* the_event ){
398	–
399	–	int key;
400	–	int token;
401	–	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
402	–	char* lhs = the_event->evt.asmt.lhs;
403	–	char err[300];
404	–
405	–	token = 0;
406	–	key = hash( lhs );
407	–	if( command_table[key] != NULL ) token = command_table[key]->match( lhs );
408	–
409	–	if( token ){
410	–
411	–	switch( token ){
412	–
413	–	case G_FORCEFIELD:
414	–	if( the_type == STRING ){
415	–	strcpy( force_field, the_event->evt.asmt.rhs.sval );
416	–	have_force_field = 1;
417	–	return 1;
418	–	}
419	–
420	–	the_event->err_msg =
421	–	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
422	–	return 0;
423	–	break;
424	–
425	–	case G_NCOMPONENTS:
426	–	if( the_type == STRING ){
427	–	the_event->err_msg =
428	–	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
429	–	return 0;
430	–	}
431	–
432	–	else if( the_type == DOUBLE ){
433	–	n_components = (int)the_event->evt.asmt.rhs.dval;
434	–	components = new Component*[n_components];
435	–	have_n_components = 1;
436	–	return 1;
437	–	}
438	–
439	–	else{
440	–	n_components = the_event->evt.asmt.rhs.ival;
441	–	components = new Component*[n_components];
442	–	have_n_components = 1;
443	–	return 1;
444	–	}
445	–	break;
198
199	<	case G_NZCONSTRAINTS:
200	<	if( the_type == STRING ){
201	<	the_event->err_msg =
202	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
203	<	return 0;
204	<	}
205	<
206	<	else if( the_type == DOUBLE ){
207	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
456	<	zConstraints = new ZconStamp*[n_zConstraints];
457	<	have_n_zConstraints = 1;
458	<	return 1;
459	<	}
460	<
461	<	else{
462	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
463	<	zConstraints = new ZconStamp*[n_zConstraints];
464	<	have_n_zConstraints = 1;
465	<	return 1;
466	<	}
467	<	break;
468	<
469	<	case G_TARGETTEMP:
470	<	switch( the_type ){
471	<
472	<	case STRING:
473	<	the_event->err_msg =
474	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
475	<	return 0;
476	<	break;
477	<
478	<	case DOUBLE:
479	<	target_temp = the_event->evt.asmt.rhs.dval;
480	<	have_target_temp = 1;
481	<	return 1;
482	<	break;
483	<
484	<	case INT:
485	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
486	<	have_target_temp = 1;
487	<	return 1;
488	<	break;
489	<
490	<	default:
491	<	the_event->err_msg =
492	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
493	<	return 0;
494	<	break;
495	<	}
496	<	break;
199	>	bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
200	>	std::string molStampName = molStamp->getName();
201	>	std::map<std::string, MoleculeStamp*>::iterator i;
202	>	bool ret = false;
203	>	i = moleculeStamps_.find(molStampName);
204	>	if (i == moleculeStamps_.end()) {
205	>	moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
206	>	ret = true;
207	>	} else {
208
498	–	case G_ORTHOBOXTOLERANCE:
499	–	switch( the_type ){
500	–
501	–	case STRING:
502	–	the_event->err_msg =
503	–	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
504	–	return 0;
505	–	break;
506	–
507	–	case DOUBLE:
508	–	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
509	–	have_target_temp = 1;
510	–	return 1;
511	–	break;
512	–
513	–	case INT:
514	–	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
515	–	have_target_temp = 1;
516	–	return 1;
517	–	break;
518	–
519	–	default:
520	–	the_event->err_msg =
521	–	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
522	–	return 0;
523	–	break;
524	–	}
525	–	break;
526	–
527	–	case G_ENSEMBLE:
528	–	if( the_type == STRING ){
529	–	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
530	–	have_ensemble = 1;
531	–	return 1;
532	–	}
533	–
534	–	the_event->err_msg =
535	–	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
536	–	return 0;
537	–	break;
538	–
539	–	case G_MIXINGRULE:
540	–	if( the_type == STRING ){
541	–	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
542	–	return 1;
543	–	}
544	–
545	–	the_event->err_msg =
546	–	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
547	–	return 0;
548	–	break;
549	–
550	–	case G_DT:
551	–	switch( the_type ){
552	–
553	–	case STRING:
554	–	the_event->err_msg =
555	–	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
556	–	return 0;
557	–	break;
558	–
559	–	case DOUBLE:
560	–	dt = the_event->evt.asmt.rhs.dval;
561	–	have_dt = 1;
562	–	return 1;
563	–	break;
564	–
565	–	case INT:
566	–	dt = (double)the_event->evt.asmt.rhs.ival;
567	–	have_dt = 1;
568	–	return 1;
569	–	break;
570	–
571	–	default:
572	–	the_event->err_msg =
573	–	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
574	–	return 0;
575	–	break;
576	–	}
577	–	break;
578	–
579	–	case G_RUNTIME:
580	–	switch( the_type ){
581	–
582	–	case STRING:
583	–	the_event->err_msg =
584	–	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
585	–	return 0;
586	–	break;
587	–
588	–	case DOUBLE:
589	–	run_time = the_event->evt.asmt.rhs.dval;
590	–	have_run_time = 1;
591	–	return 1;
592	–	break;
593	–
594	–	case INT:
595	–	run_time = (double)the_event->evt.asmt.rhs.ival;
596	–	have_run_time = 1;
597	–	return 1;
598	–	break;
599	–
600	–	default:
601	–	the_event->err_msg =
602	–	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
603	–	return 0;
604	–	break;
605	–	}
606	–	break;
607	–
608	–	case G_INITIALCONFIG:
609	–	if( the_type == STRING ){
610	–	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
611	–	have_initial_config = 1;
612	–	return 1;
613	–	}
614	–
615	–	the_event->err_msg =
616	–	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
617	–	return 0;
618	–	break;
619	–
620	–	case G_FINALCONFIG:
621	–	if( the_type == STRING ){
622	–	strcpy( final_config, the_event->evt.asmt.rhs.sval );
623	–	have_final_config = 1;
624	–	return 1;
625	–	}
626	–
627	–	the_event->err_msg =
628	–	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
629	–	return 0;
630	–	break;
631	–
632	–	case G_NMOL:
633	–	switch( the_type ){
634	–
635	–	case STRING:
636	–	the_event->err_msg =
637	–	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
638	–	return 0;
639	–	break;
640	–
641	–	case DOUBLE:
642	–	n_mol = (int)the_event->evt.asmt.rhs.dval;
643	–	have_n_mol = 1;
644	–	return 1;
645	–	break;
646	–
647	–	case INT:
648	–	n_mol = the_event->evt.asmt.rhs.ival;
649	–	have_n_mol = 1;
650	–	return 1;
651	–	break;
652	–
653	–	default:
654	–	the_event->err_msg =
655	–	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
656	–	return 0;
657	–	break;
658	–	}
659	–	break;
660	–
661	–	case G_DENSITY:
662	–	switch( the_type ){
663	–
664	–	case STRING:
665	–	the_event->err_msg =
666	–	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
667	–	return 0;
668	–	break;
669	–
670	–	case DOUBLE:
671	–	density = the_event->evt.asmt.rhs.dval;
672	–	have_density = 1;
673	–	return 1;
674	–	break;
675	–
676	–	case INT:
677	–	density = (double)the_event->evt.asmt.rhs.ival;
678	–	have_density = 1;
679	–	return 1;
680	–	break;
681	–
682	–	default:
683	–	the_event->err_msg =
684	–	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
685	–	return 0;
686	–	break;
687	–	}
688	–	break;
689	–
690	–	case G_BOX:
691	–	switch( the_type ){
692	–
693	–	case STRING:
694	–	the_event->err_msg =
695	–	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
696	–	return 0;
697	–	break;
698	–
699	–	case DOUBLE:
700	–	box = the_event->evt.asmt.rhs.dval;
701	–	have_box = 1;
702	–	return 1;
703	–	break;
704	–
705	–	case INT:
706	–	box = (double)the_event->evt.asmt.rhs.ival;
707	–	have_box = 1;
708	–	return 1;
709	–	break;
710	–
711	–	default:
712	–	the_event->err_msg =
713	–	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
714	–	return 0;
715	–	break;
716	–	}
717	–	break;
718	–
719	–	case G_BOXX:
720	–	switch( the_type ){
721	–
722	–	case STRING:
723	–	the_event->err_msg =
724	–	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
725	–	return 0;
726	–	break;
727	–
728	–	case DOUBLE:
729	–	box_x = the_event->evt.asmt.rhs.dval;
730	–	have_box_x = 1;
731	–	return 1;
732	–	break;
733	–
734	–	case INT:
735	–	box_x = (double)the_event->evt.asmt.rhs.ival;
736	–	have_box_x = 1;
737	–	return 1;
738	–	break;
739	–
740	–	default:
741	–	the_event->err_msg =
742	–	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
743	–	return 0;
744	–	break;
745	–	}
746	–	break;
747	–
748	–	case G_BOXY:
749	–	switch( the_type ){
750	–
751	–	case STRING:
752	–	the_event->err_msg =
753	–	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
754	–	return 0;
755	–	break;
756	–
757	–	case DOUBLE:
758	–	box_y = the_event->evt.asmt.rhs.dval;
759	–	have_box_y = 1;
760	–	return 1;
761	–	break;
762	–
763	–	case INT:
764	–	box_y = (double)the_event->evt.asmt.rhs.ival;
765	–	have_box_y = 1;
766	–	return 1;
767	–	break;
768	–
769	–	default:
770	–	the_event->err_msg =
771	–	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
772	–	return 0;
773	–	break;
774	–	}
775	–	break;
776	–
777	–	case G_BOXZ:
778	–	switch( the_type ){
779	–
780	–	case STRING:
781	–	the_event->err_msg =
782	–	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
783	–	return 0;
784	–	break;
785	–
786	–	case DOUBLE:
787	–	box_z = the_event->evt.asmt.rhs.dval;
788	–	have_box_z = 1;
789	–	return 1;
790	–	break;
791	–
792	–	case INT:
793	–	box_z = (double)the_event->evt.asmt.rhs.ival;
794	–	have_box_z = 1;
795	–	return 1;
796	–	break;
797	–
798	–	default:
799	–	the_event->err_msg =
800	–	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
801	–	return 0;
802	–	break;
803	–	}
804	–	break;
805	–
806	–	case G_SAMPLETIME:
807	–	switch( the_type ){
808	–
809	–	case STRING:
810	–	the_event->err_msg =
811	–	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
812	–	return 0;
813	–	break;
814	–
815	–	case DOUBLE:
816	–	sample_time = the_event->evt.asmt.rhs.dval;
817	–	have_sample_time = 1;
818	–	return 1;
819	–	break;
820	–
821	–	case INT:
822	–	sample_time = (double)the_event->evt.asmt.rhs.ival;
823	–	have_sample_time = 1;
824	–	return 1;
825	–	break;
826	–
827	–	default:
828	–	the_event->err_msg =
829	–	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
830	–	return 0;
831	–	break;
832	–	}
833	–	break;
834	–
835	–	case G_STATUSTIME:
836	–	switch( the_type ){
837	–
838	–	case STRING:
839	–	the_event->err_msg =
840	–	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
841	–	return 0;
842	–	break;
843	–
844	–	case DOUBLE:
845	–	status_time = the_event->evt.asmt.rhs.dval;
846	–	have_status_time = 1;
847	–	return 1;
848	–	break;
849	–
850	–	case INT:
851	–	status_time = (double)the_event->evt.asmt.rhs.ival;
852	–	have_status_time = 1;
853	–	return 1;
854	–	break;
855	–
856	–	default:
857	–	the_event->err_msg =
858	–	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
859	–	return 0;
860	–	break;
861	–	}
862	–	break;
863	–
864	–	case G_RESETTIME:
865	–	switch( the_type ){
866	–
867	–	case STRING:
868	–	the_event->err_msg =
869	–	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
870	–	return 0;
871	–	break;
872	–
873	–	case DOUBLE:
874	–	resetTime = the_event->evt.asmt.rhs.dval;
875	–	have_reset_time = 1;
876	–	return 1;
877	–	break;
878	–
879	–	case INT:
880	–	resetTime = (double)the_event->evt.asmt.rhs.ival;
881	–	have_reset_time = 1;
882	–	return 1;
883	–	break;
884	–
885	–	default:
886	–	the_event->err_msg =
887	–	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
888	–	return 0;
889	–	break;
890	–	}
891	–	break;
892	–
893	–	case G_THERMALTIME:
894	–	switch( the_type ){
895	–
896	–	case STRING:
897	–	the_event->err_msg =
898	–	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
899	–	return 0;
900	–	break;
901	–
902	–	case DOUBLE:
903	–	thermal_time = the_event->evt.asmt.rhs.dval;
904	–	have_thermal_time = 1;
905	–	return 1;
906	–	break;
907	–
908	–	case INT:
909	–	thermal_time = (double)the_event->evt.asmt.rhs.ival;
910	–	have_thermal_time = 1;
911	–	return 1;
912	–	break;
913	–
914	–	default:
915	–	the_event->err_msg =
916	–	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
917	–	return 0;
918	–	break;
919	–	}
920	–	break;
921	–
922	–	case G_RCUT:
923	–	switch( the_type ){
924	–
925	–	case STRING:
926	–	the_event->err_msg =
927	–	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
928	–	return 0;
929	–	break;
930	–
931	–	case DOUBLE:
932	–	rcut = the_event->evt.asmt.rhs.dval;
933	–	have_rcut = 1;
934	–	return 1;
935	–	break;
936	–
937	–	case INT:
938	–	rcut = (double)the_event->evt.asmt.rhs.ival;
939	–	have_rcut = 1;
940	–	return 1;
941	–	break;
942	–
943	–	default:
944	–	the_event->err_msg =
945	–	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
946	–	return 0;
947	–	break;
948	–	}
949	–	break;
950	–
951	–	case G_RSW:
952	–	switch( the_type ){
953	–
954	–	case STRING:
955	–	the_event->err_msg =
956	–	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
957	–	return 0;
958	–	break;
959	–
960	–	case DOUBLE:
961	–	rsw = the_event->evt.asmt.rhs.dval;
962	–	have_rsw = 1;
963	–	return 1;
964	–	break;
965	–
966	–	case INT:
967	–	rsw = (double)the_event->evt.asmt.rhs.ival;
968	–	have_rsw = 1;
969	–	return 1;
970	–	break;
971	–
972	–	default:
973	–	the_event->err_msg =
974	–	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
975	–	return 0;
976	–	break;
977	–	}
978	–	break;
979	–
980	–	case G_DIELECTRIC:
981	–	switch( the_type ){
982	–
983	–	case STRING:
984	–	the_event->err_msg =
985	–	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
986	–	return 0;
987	–	break;
988	–
989	–	case DOUBLE:
990	–	dielectric = the_event->evt.asmt.rhs.dval;
991	–	have_dielectric = 1;
992	–	return 1;
993	–	break;
994	–
995	–	case INT:
996	–	dielectric = (double)the_event->evt.asmt.rhs.ival;
997	–	have_dielectric = 1;
998	–	return 1;
999	–	break;
1000	–
1001	–	default:
1002	–	the_event->err_msg =
1003	–	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1004	–	return 0;
1005	–	break;
1006	–	}
1007	–	break;
1008	–
1009	–	case G_TEMPSET:
1010	–	if( the_type == STRING ){
1011	–
1012	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1013	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1014	–	else{
1015	–	the_event->err_msg =
1016	–	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1017	–	return 0;
1018	–	}
1019	–	have_tempSet = 1;
1020	–	return 1;
1021	–	}
1022	–
1023	–	the_event->err_msg =
1024	–	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1025	–	return 0;
1026	–	break;
1027	–
1028	–	case G_USEINITTIME:
1029	–	if( the_type == STRING ){
1030	–
1031	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1032	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1033	–	else{
1034	–	the_event->err_msg =
1035	–	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1036	–	return 0;
1037	–	}
1038	–	return 1;
1039	–	}
1040	–
1041	–	the_event->err_msg =
1042	–	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1043	–	return 0;
1044	–	break;
1045	–
1046	–	case G_USEINIT_XS_STATE:
1047	–	if( the_type == STRING ){
1048	–
1049	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1050	–	useInitXSstate = 1;
1051	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1052	–	useInitXSstate = 0;
1053	–	else{
1054	–	the_event->err_msg =
1055	–	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1056	–	return 0;
1057	–	}
1058	–	return 1;
1059	–	}
1060	–
1061	–	the_event->err_msg =
1062	–	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1063	–	return 0;
1064	–	break;
1065	–
1066	–	case G_USEPBC:
1067	–	if( the_type == STRING ){
1068	–
1069	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1070	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1071	–	else{
1072	–	the_event->err_msg =
1073	–	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1074	–	return 0;
1075	–	}
1076	–	return 1;
1077	–	}
1078	–
1079	–	the_event->err_msg =
1080	–	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1081	–	return 0;
1082	–	break;
1083	–
1084	–	case G_USERF:
1085	–	if( the_type == STRING ){
1086	–
1087	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1088	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1089	–	else{
1090	–	the_event->err_msg =
1091	–	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1092	–	return 0;
1093	–	}
1094	–	return 1;
1095	–	}
1096	–
1097	–	the_event->err_msg =
1098	–	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1099	–	return 0;
1100	–	break;
1101	–
1102	–	case G_TARGETPRESSURE:
1103	–	switch( the_type ){
1104	–
1105	–	case STRING:
1106	–	the_event->err_msg =
1107	–	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1108	–	return 0;
1109	–	break;
1110	–
1111	–	case DOUBLE:
1112	–	target_pressure = the_event->evt.asmt.rhs.dval;
1113	–	have_target_pressure = 1;
1114	–	return 1;
1115	–	break;
1116	–
1117	–	case INT:
1118	–	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1119	–	have_target_pressure = 1;
1120	–	return 1;
1121	–	break;
1122	–
1123	–	default:
1124	–	the_event->err_msg =
1125	–	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1126	–	return 0;
1127	–	break;
1128	–	}
1129	–	break;
1130	–
1131	–	case G_TAUTHERMOSTAT:
1132	–	switch( the_type ){
1133	–
1134	–	case STRING:
1135	–	the_event->err_msg =
1136	–	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1137	–	return 0;
1138	–	break;
1139	–
1140	–	case DOUBLE:
1141	–	tau_thermostat = the_event->evt.asmt.rhs.dval;
1142	–	have_tau_thermostat = 1;
1143	–	return 1;
1144	–	break;
1145	–
1146	–	case INT:
1147	–	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1148	–	have_tau_thermostat = 1;
1149	–	return 1;
1150	–	break;
1151	–
1152	–	default:
1153	–	the_event->err_msg =
1154	–	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1155	–	return 0;
1156	–	break;
1157	–	}
1158	–	break;
1159	–
1160	–	case G_TAUBAROSTAT:
1161	–	switch( the_type ){
1162	–
1163	–	case STRING:
1164	–	the_event->err_msg =
1165	–	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1166	–	return 0;
1167	–	break;
1168	–
1169	–	case DOUBLE:
1170	–	tau_barostat = the_event->evt.asmt.rhs.dval;
1171	–	have_tau_barostat = 1;
1172	–	return 1;
1173	–	break;
1174	–
1175	–	case INT:
1176	–	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1177	–	have_tau_barostat = 1;
1178	–	return 1;
1179	–	break;
1180	–
1181	–	default:
1182	–	the_event->err_msg =
1183	–	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1184	–	return 0;
1185	–	break;
1186	–	}
1187	–	break;
1188	–
1189	–	case G_ZCONSTIME:
1190	–	switch( the_type ){
1191	–
1192	–	case STRING:
1193	–	the_event->err_msg =
1194	–	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1195	–	return 0;
1196	–	break;
1197	–
1198	–	case DOUBLE:
1199	–	zcons_time = the_event->evt.asmt.rhs.dval;
1200	–	have_zcons_time = 1;
1201	–	return 1;
1202	–	break;
1203	–
1204	–	case INT:
1205	–	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1206	–	have_zcons_time = 1;
1207	–	return 1;
1208	–	break;
1209	–
1210	–	default:
1211	–	the_event->err_msg =
1212	–	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1213	–	return 0;
1214	–	break;
1215	–	}
1216	–	break;
1217	–
1218	–	case G_ZCONSTOL:
1219	–	switch( the_type ){
1220	–
1221	–	case STRING:
1222	–	the_event->err_msg =
1223	–	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1224	–	return 0;
1225	–	break;
1226	–
1227	–	case DOUBLE:
1228	–	zcons_tol = the_event->evt.asmt.rhs.dval;
1229	–	have_zcons_tol = 1;
1230	–	return 1;
1231	–	break;
1232	–
1233	–	case INT:
1234	–	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1235	–	have_zcons_tol = 1;
1236	–	return 1;
1237	–	break;
1238	–
1239	–	default:
1240	–	the_event->err_msg =
1241	–	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1242	–	return 0;
1243	–	break;
1244	–	}
1245	–	break;
1246	–
1247	–	case G_ZCONSFORCEPOLICY:
1248	–	switch( the_type ){
1249	–
1250	–	case STRING:
1251	–	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1252	–
1253	–	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1254	–	{
1255	–	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1256	–	}
1257	–	have_zcons_force_policy = 1;
1258	–	return 1;
1259	–	break;
1260	–
1261	–	case DOUBLE:
1262	–	the_event->err_msg =
1263	–	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1264	–	return 0;
1265	–	break;
1266	–
1267	–	case INT:
1268	–	the_event->err_msg =
1269	–	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1270	–	return 0;
1271	–	break;
1272	–
1273	–	default:
1274	–	the_event->err_msg =
1275	–	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1276	–	return 0;
1277	–	break;
1278	–	}
1279	–	break;
1280	–
1281	–	case G_ZCONSGAP:
1282	–	switch( the_type ){
1283	–
1284	–	case STRING:
1285	–	the_event->err_msg =
1286	–	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1287	–	return 0;
1288	–	break;
1289	–
1290	–	case DOUBLE:
1291	–	zcons_gap = the_event->evt.asmt.rhs.dval;
1292	–	have_zcons_gap= 1;
1293	–	return 1;
1294	–	break;
1295	–
1296	–	case INT:
1297	–	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1298	–	have_zcons_gap= 1;
1299	–	return 1;
1300	–	break;
1301	–
1302	–	default:
1303	–	the_event->err_msg =
1304	–	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1305	–	return 0;
1306	–	break;
1307	–	}
1308	–	break;
1309	–
1310	–	case G_ZCONSFIXTIME:
1311	–	switch( the_type ){
1312	–
1313	–	case STRING:
1314	–	the_event->err_msg =
1315	–	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1316	–	return 0;
1317	–	break;
1318	–
1319	–	case DOUBLE:
1320	–	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1321	–	have_zcons_fixtime= 1;
1322	–	return 1;
1323	–	break;
1324	–
1325	–	case INT:
1326	–	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1327	–	have_zcons_fixtime= 1;
1328	–	return 1;
1329	–	break;
1330	–
1331	–	default:
1332	–	the_event->err_msg =
1333	–	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1334	–	return 0;
1335	–	break;
1336	–	}
1337	–	break;
1338	–
1339	–	case G_ZCONSUSINGSMD:
1340	–	switch( the_type ){
1341	–
1342	–	case STRING:
1343	–	the_event->err_msg =
1344	–	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1345	–	return 0;
1346	–	break;
1347	–
1348	–	case DOUBLE:
1349	–	the_event->err_msg =
1350	–	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1351	–	return 0;
1352	–	break;
1353	–
1354	–	case INT:
1355	–	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1356	–	have_zcons_using_smd= 1;
1357	–	return 1;
1358	–	break;
1359	–
1360	–	default:
1361	–	the_event->err_msg =
1362	–	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1363	–	return 0;
1364	–	break;
1365	–	}
1366	–	break;
1367	–
1368	–	case G_MINIMIZER:
1369	–	switch( the_type ){
1370	–
1371	–	case STRING:
1372	–	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1373	–
1374	–	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1375	–	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1376	–	}
1377	–	have_minimizer= 1;
1378	–	return 1;
1379	–	break;
1380	–
1381	–	case DOUBLE:
1382	–	the_event->err_msg =
1383	–	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1384	–	return 0;
1385	–	break;
1386	–
1387	–	case INT:
1388	–	the_event->err_msg =
1389	–	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1390	–	return 0;
1391	–	break;
1392	–
1393	–	default:
1394	–	the_event->err_msg =
1395	–	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1396	–	return 0;
1397	–	break;
1398	–	}
1399	–	break;
1400	–
1401	–	case G_MIN_MAXITER:
1402	–	switch( the_type ){
1403	–
1404	–	case STRING:
1405	–	the_event->err_msg =
1406	–	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1407	–	return 1;
1408	–	break;
1409	–
1410	–	case DOUBLE:
1411	–	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1412	–	have_minimizer_maxiteration = 1;
1413	–	return 1;
1414	–	break;
1415	–
1416	–	case INT:
1417	–	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1418	–	have_minimizer_maxiteration = 1;
1419	–	return 1;
1420	–	break;
1421	–
1422	–	default:
1423	–	the_event->err_msg =
1424	–	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1425	–	return 0;
1426	–	break;
1427	–	}
1428	–	break;
1429	–
1430	–	case G_MIN_WRITEFRQ:
1431	–	switch( the_type ){
1432	–
1433	–	case STRING:
1434	–	the_event->err_msg =
1435	–	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1436	–	return 1;
1437	–	break;
1438	–
1439	–	case DOUBLE:
1440	–	the_event->err_msg =
1441	–	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1442	–	return 1;
1443	–	break;
1444	–
1445	–	case INT:
1446	–	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1447	–	have_minimizer_writefrq = 1;
1448	–	return 1;
1449	–	break;
1450	–
1451	–	default:
1452	–	the_event->err_msg =
1453	–	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1454	–	return 0;
1455	–	break;
1456	–	}
1457	–	break;
1458	–
1459	–	case G_MIN_STEPSIZE:
1460	–	switch( the_type ){
1461	–
1462	–	case STRING:
1463	–	the_event->err_msg =
1464	–	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1465	–	return 1;
1466	–	break;
1467	–
1468	–	case DOUBLE:
1469	–	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1470	–	have_minimizer_stepsize = 1;
1471	–	return 1;
1472	–	break;
1473	–
1474	–	case INT:
1475	–	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1476	–	have_minimizer_stepsize = 1;
1477	–	return 1;
1478	–	break;
1479	–
1480	–	default:
1481	–	the_event->err_msg =
1482	–	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1483	–	return 0;
1484	–	break;
1485	–	}
1486	–	break;
1487	–
1488	–	case G_MIN_FTOL:
1489	–	switch( the_type ){
1490	–
1491	–	case STRING:
1492	–	the_event->err_msg =
1493	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1494	–	return 1;
1495	–	break;
1496	–
1497	–	case DOUBLE:
1498	–	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1499	–	have_minimizer_ftol = 1;
1500	–	return 1;
1501	–	break;
1502	–
1503	–	case INT:
1504	–	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1505	–	have_minimizer_ftol = 1;
1506	–	return 1;
1507	–	break;
1508	–
1509	–	default:
1510	–	the_event->err_msg =
1511	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1512	–	return 0;
1513	–	break;
1514	–	}
1515	–	break;
1516	–
1517	–	case G_MIN_GTOL:
1518	–	switch( the_type ){
1519	–
1520	–	case STRING:
1521	–	the_event->err_msg =
1522	–	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1523	–	return 1;
1524	–	break;
1525	–
1526	–	case DOUBLE:
1527	–	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1528	–	have_minimizer_gtol = 1;
1529	–	return 1;
1530	–	break;
1531	–
1532	–	case INT:
1533	–	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1534	–	have_minimizer_gtol = 1;
1535	–	return 1;
1536	–	break;
1537	–
1538	–	default:
1539	–	the_event->err_msg =
1540	–	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1541	–	return 0;
1542	–	break;
1543	–	}
1544	–	break;
1545	–
1546	–	case G_MIN_LSMAXITER:
1547	–	switch( the_type ){
1548	–
1549	–	case STRING:
1550	–	the_event->err_msg =
1551	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1552	–	return 1;
1553	–	break;
1554	–
1555	–	case DOUBLE:
1556	–	the_event->err_msg =
1557	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1558	–	return 1;
1559	–	break;
1560	–
1561	–	case INT:
1562	–	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1563	–	have_minimizer_ls_maxiteration = 1;
1564	–	return 1;
1565	–	break;
1566	–
1567	–	default:
1568	–	the_event->err_msg =
1569	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1570	–	return 0;
1571	–	break;
1572	–	}
1573	–	break;
1574	–
1575	–	case G_MIN_LSTOL:
1576	–	switch( the_type ){
1577	–
1578	–	case STRING:
1579	–	the_event->err_msg =
1580	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1581	–	return 1;
1582	–	break;
1583	–
1584	–	case DOUBLE:
1585	–	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1586	–	have_minimizer_ls_tol = 1;
1587	–	return 1;
1588	–	break;
1589	–
1590	–	case INT:
1591	–	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1592	–	have_minimizer_ls_tol = 1;
1593	–	return 1;
1594	–	break;
1595	–
1596	–	default:
1597	–	the_event->err_msg =
1598	–	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1599	–	return 0;
1600	–	break;
1601	–	}
1602	–	break;
1603	–
1604	–	// add more token cases here.
1605	–	case G_SEED:
1606	–	switch( the_type ){
1607	–
1608	–	case STRING:
1609	–	the_event->err_msg =
1610	–	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1611	–	return 0;
1612	–	return 0;
1613	–	break;
1614	–
1615	–	case DOUBLE:
1616	–	have_seed = 1;
1617	–	seed = (int)the_event->evt.asmt.rhs.dval;
1618	–	return 1;
1619	–	break;
1620	–
1621	–	case INT:
1622	–	have_seed = 1;
1623	–	seed =  the_event->evt.asmt.rhs.ival ;
1624	–	return 1;
1625	–	break;
1626	–
1627	–	default:
1628	–	the_event->err_msg =
1629	–	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1630	–	return 0;
1631	–	break;
1632	–	}
1633	–	break;
1634	–
1635	–	case G_USE_SOLID_THERM_INT:
1636	–	if( the_type == STRING ){
1637	–
1638	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1639	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1640	–	else{
1641	–	the_event->err_msg =
1642	–	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1643	–	return 0;
1644	–	}
1645	–	return 1;
1646	–	}
1647	–
1648	–	the_event->err_msg =
1649	–	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1650	–	return 0;
1651	–	break;
1652	–
1653	–	case G_USE_LIQUID_THERM_INT:
1654	–	if( the_type == STRING ){
1655	–
1656	–	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1657	–	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1658	–	else{
1659	–	the_event->err_msg =
1660	–	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1661	–	return 0;
1662	–	}
1663	–	return 1;
1664	–	}
1665	–
1666	–	the_event->err_msg =
1667	–	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1668	–	return 0;
1669	–	break;
1670	–
1671	–	case G_THERM_INT_LAMBDA:
1672	–	switch( the_type ){
1673	–
1674	–	case STRING:
1675	–	the_event->err_msg =
1676	–	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1677	–	return 1;
1678	–	break;
1679	–
1680	–	case DOUBLE:
1681	–	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1682	–	have_thermodynamic_integration_lambda = 1;
1683	–	return 1;
1684	–	break;
1685	–
1686	–	case INT:
1687	–	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1688	–	have_thermodynamic_integration_lambda = 1;
1689	–	return 1;
1690	–	break;
1691	–
1692	–	default:
1693	–	the_event->err_msg =
1694	–	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1695	–	return 0;
1696	–	break;
1697	–	}
1698	–	break;
1699	–
1700	–	case G_THERM_INT_K:
1701	–	switch( the_type ){
1702	–
1703	–	case STRING:
1704	–	the_event->err_msg =
1705	–	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1706	–	return 1;
1707	–	break;
1708	–
1709	–	case DOUBLE:
1710	–	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1711	–	have_thermodynamic_integration_k = 1;
1712	–	return 1;
1713	–	break;
1714	–
1715	–	case INT:
1716	–	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1717	–	have_thermodynamic_integration_k = 1;
1718	–	return 1;
1719	–	break;
1720	–
1721	–	default:
1722	–	the_event->err_msg =
1723	–	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1724	–	return 0;
1725	–	break;
1726	–	}
1727	–	break;
1728	–	case G_FORCEFIELD_VARIANT:
1729	–	if( the_type == STRING ){
1730	–	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1731	–	have_forcefield_variant = 1;
1732	–	return 1;
1733	–	}
1734	–
1735	–	the_event->err_msg =
1736	–	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1737	–	return 0;
1738	–	break;
1739	–	// add more token cases here.
1740	–
1741	–	case G_FORCEFIELD_FILENAME:
1742	–	if( the_type == STRING ){
1743	–	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1744	–	have_forcefield_filename = 1;
1745	–	return 1;
1746	–	}
1747	–
1748	–	the_event->err_msg =
1749	–	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1750	–	return 0;
1751	–	break;
1752	–	// add more token cases here.
209		}
210	<	}
1755	<
1756	<	switch( the_type ){
1757	<
1758	<	case STRING:
1759	<	sprintf( err,
1760	<	"\tUnrecognized assignment:\n"
1761	<	"\t\t-> %s = %s\n",
1762	<	lhs, the_event->evt.asmt.rhs.sval );
1763	<	break;
1764	<
1765	<	case DOUBLE:
1766	<	sprintf( err,
1767	<	"\tUnrecognized assignment:\n"
1768	<	"\t\t-> %s = %lf\n",
1769	<	lhs, the_event->evt.asmt.rhs.dval );
1770	<	break;
1771	<
1772	<	case INT:
1773	<	sprintf( err,
1774	<	"\tUnrecognized assignment:\n"
1775	<	"\t\t-> %s = %d\n",
1776	<	lhs, the_event->evt.asmt.rhs.ival );
1777	<	break;
1778	<
1779	<	default:
1780	<	sprintf( err,
1781	<	"\tUnrecognized assignment:\n"
1782	<	"\t\t-> %s = ?\n",
1783	<	lhs );
1784	<	break;
1785	<	}
1786	<
1787	<	the_event->err_msg = strdup( err );
1788	<	return 0;
210	>	return ret;
211		}
212	+
213
1791	–	char* Globals::checkMe( void ){
1792	–
1793	–	char err[300];
1794	–	short int have_err = 0;
1795	–
1796	–	strcpy( err, "The following required keywords are missing:\n" );
1797	–
1798	–	if( !have_force_field ){
1799	–	strcat( err, "\t\t->forceField\n" );
1800	–	have_err= 1;
1801	–	}
1802	–
1803	–	if( !have_n_components ){
1804	–	strcat( err, "\t\t->nComponents\n" );
1805	–	have_err= 1;
1806	–	}
1807	–
1808	–
1809	–	if ( !have_ensemble ) {
1810	–	// I'm not doing MD:
1811	–	if ( !have_minimizer ) {
1812	–	// I'm not doing MD or minimization:
1813	–	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
1814	–	have_err = 1;
1815	–	} else {
1816	–	// I'm a minimizer:
1817	–	}
1818	–	} else {
1819	–	// I *am* doing MD:
1820	–	if( !have_dt ){
1821	–	strcat( err, "\t\t->dt (timestep in fs)\n" );
1822	–	have_err= 1;
1823	–	}
1824	–	if( !have_run_time ){
1825	–	strcat( err, "\t\t->runTime (total run time in fs)\n" );
1826	–	have_err= 1;
1827	–	}
1828	–	}
1829	–
1830	–	if( have_err ) return strdup( err );
1831	–
1832	–	return NULL;
214		}
1834	–
1835	–	int Globals::globalEnd( event* the_event ){
1836	–
1837	–	the_event->err_msg = checkMe();
1838	–	if( the_event->err_msg != NULL ) return 0;
1839	–
1840	–	return 1;
1841	–	}
1842	–
1843	–	int Globals::hash( char* text ){
1844	–
1845	–	register unsigned short int i = 0; // loop counter
1846	–	int key = 0; // the hash key
1847	–
1848	–	while( text[i] != '\0' ){
1849	–
1850	–	key = ( ( key << hash_shift ) + text[i] ) % hash_size;
1851	–
1852	–	i++;
1853	–	}
1854	–
1855	–	if( key < 0 ){
1856	–
1857	–	// if the key is less than zero, we've had an overflow error
1858	–
1859	–	sprintf( painCave.errMsg,
1860	–	"There has been an overflow error in the Globals' hash key.");
1861	–	painCave.isFatal = 1;
1862	–	simError();
1863	–	#ifdef IS_MPI
1864	–	if( painCave.isEventLoop ){
1865	–	if( worldRank == 0 ) mpiInterfaceExit();
1866	–	}
1867	–	#endif //is_mpi
1868	–	}
1869	–
1870	–	return key;
1871	–	}
1872	–
1873	–	void Globals::addHash( char* text, int token ){
1874	–
1875	–	int key;
1876	–	LinkedCommand* the_element;
1877	–
1878	–	the_element = new LinkedCommand;
1879	–	the_element->setValues( text, token );
1880	–
1881	–	key = hash( text );
1882	–
1883	–	the_element->setNext( command_table[key] );
1884	–	command_table[key] = the_element;
1885	–	}

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