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root/group/trunk/OOPSE-4/src/io/Globals.cpp

Comparing trunk/OOPSE-4/src/io/Globals.cpp (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2415 by chrisfen, Thu Nov 3 23:12:27 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	<	Globals::Globals(){
64	<	initalize();
65	<	}
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	<	Globals::~Globals(){
68	<	int i;
126	<	if( components != NULL ){
127	<	for( i=0; i<n_components; i++ ) delete components[i];
128	<	delete[] components;
129	<	}
130	<	}
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	<	void Globals::initalize(){
71	<	int i;
70	>	Globals::Globals(){
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
127	<	components = NULL;
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(SkinThickness, "skinThickness", 1.0);
140	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
141	>
142
143	<	command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
138	<	command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
139	<	command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
140	<	command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
141	<	command_table.insert(CommandMapType::value_type("dt", G_DT));
142	<	command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
143	<	command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
144	<	command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
145	<	command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
146	<	command_table.insert(CommandMapType::value_type("density", G_DENSITY));
147	<	command_table.insert(CommandMapType::value_type("box", G_BOX));
148	<	command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
149	<	command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
150	<	command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
151	<	command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
152	<	command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
153	<	command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
154	<	command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
155	<	command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
156	<	command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
157	<	command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
158	<	command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
159	<	command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
160	<	command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
161	<	command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
162	<	command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
163	<	command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
164	<	command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
165	<	command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
166	<	command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
167	<	command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
168	<	command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
169	<	command_table.insert(CommandMapType::value_type("seed", G_SEED));
170	<	command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
171	<	command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
172	<	command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
173	<	command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
174	<	command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
175	<	command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
176	<	command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
177	<	command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
178	<	command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
179	<	command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
180	<	command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
181	<	command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
182	<	command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
183	<	command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
184	<	command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
185	<	command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
186	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
187	<	command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
188	<	command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
189	<	command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
190	<	command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
191	<	command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
192	<	command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
143	>	}
144
145	+	int Globals::globalAssign( event* the_event ){
146	+	char errorMessage[65535];
147	+	int key;
148	+	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
149	+	char* lhs = the_event->evt.asmt.lhs;
150	+	std::string keyword(lhs);
151
152	<	strcpy( mixingRule,"standard");  //default mixing rules to standard.
196	<	usePBC = 1; //default  periodic boundry conditions to on
197	<	useRF  = 0;
198	<	useInitTime = 0; // default to pull init time from the init file
199	<	useInitXSstate = 0; // default to pull the extended state from the init file
200	<	orthoBoxTolerance = 1E-6;
201	<	useSolidThermInt = 0; // default solid-state thermodynamic integration to off
202	<	useLiquidThermInt = 0; // default liquid thermodynamic integration to off
152	>	bool result = false;
153
154	<	have_force_field =  0;
155	<	have_n_components = 0;
156	<	have_target_temp =  0;
157	<	have_ensemble =     0;
158	<	have_dt =           0;
159	<	have_run_time =     0;
154	>	/**@todo fix memory leak */
155	>	ParamMap::iterator i =parameters_.find(keyword);
156	>	if (i != parameters_.end()) {
157	>	if( the_type == STRING ){
158	>	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
159	>	if (!result ) {
160	>	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);
161	>	the_event->err_msg = strdup(errorMessage);
162	>	}
163	>	} else if( the_type == DOUBLE ){
164	>	result = i->second->setData(the_event->evt.asmt.rhs.dval);
165	>	if (!result )
166	>	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 );
167	>	the_event->err_msg = strdup(errorMessage);
168	>	}
169	>	else if (the_type == INT ){
170	>	result = i->second->setData(the_event->evt.asmt.rhs.ival);
171	>	if (!result )
172	>	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 );
173	>	the_event->err_msg = strdup(errorMessage);
174	>
175	>	} else {
176	>	sprintf(errorMessage,  "Internal error of parser\n");
177	>	the_event->err_msg = strdup(errorMessage);
178	>	}
179	>	} else {
180	>	sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
181	>	the_event->err_msg = strdup(errorMessage);
182	>	}
183	>
184	>	if (keyword == "nComponents" && getNComponents() > 0) {
185	>	components = new Component*[getNComponents()];
186	>	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
187	>	zConstraints = new ZconStamp*[getNZconstraints()];
188	>	}
189
190	<	have_initial_config = 0;
212	<	have_final_config =   0;
213	<	have_n_mol =          0;
214	<	have_density =        0;
215	<	have_box =            0;
216	<	have_box_x =          0;
217	<	have_box_y =          0;
218	<	have_box_y =          0;
219	<	have_box_z =          0;
220	<	have_sample_time =    0;
221	<	have_status_time =    0;
222	<	have_reset_time =     0;
223	<	have_thermal_time =   0;
224	<	have_rcut =           0;
225	<	have_rsw =            0;
226	<	have_dielectric =     0;
227	<	have_tempSet =        0;
228	<	have_target_pressure =0;
229	<	have_q_mass =         0;
230	<	have_tau_thermostat = 0;
231	<	have_tau_barostat   = 0;
232	<	have_zcons_time     = 0;
233	<	have_n_zConstraints = 0;
234	<	have_zConstraints   = 0;
235	<	have_zcons_tol = 0;
236	<	have_zcons_gap = 0;
237	<	have_zcons_fixtime = 0;
238	<	have_zcons_using_smd = 0;
239	<	have_seed = 0;
240	<	have_minimizer = 0;
241	<	have_minimizer_maxiteration = 0;
242	<	have_minimizer_writefrq = 0;
243	<	have_minimizer_stepsize = 0;
244	<	have_minimizer_ftol = 0;
245	<	have_minimizer_gtol = 0;
246	<	have_minimizer_ls_tol = 0;
247	<	have_minimizer_ls_maxiteration = 0;
248	<	have_thermodynamic_integration_lambda = 0;
249	<	have_thermodynamic_integration_k = 0;
250	<	have_forcefield_variant = 0;
251	<	have_forcefield_filename = 0;
252	<	have_dist_spring_constant =  0;
253	<	have_theta_spring_constant = 0;
254	<	have_omega_spring_constant = 0;
190	>	return result;
191		}
192
193		int Globals::newComponent( event* the_event ){
#	Line 260 | Line 196 | int Globals::newComponent( event* the_event ){
196		int index = the_event->evt.blk_index;
197		char err[200];
198
199	<	if( have_n_components && index < n_components )
199	>	if( haveNComponents() && index < getNComponents() )
200		components[index] = current_component;
201		else{
202	<	if( have_n_components ){
202	>	if( haveNComponents()  ){
203		sprintf( err, "meta-data parsing error: %d out of nComponents range",
204		index );
205		the_event->err_msg = strdup( err );
#	Line 327 | Line 263 | int Globals::newZconstraint( event* the_event ){
263		char err[200];
264		current_zConstraint = new ZconStamp( index );
265
266	<	have_zConstraints = 1;
331	<
332	<	if( have_n_zConstraints && index < n_zConstraints )
266	>	if( haveNZconstraints() && index < getNZconstraints() )
267		zConstraints[index] = current_zConstraint;
268		else{
269	<	if( have_n_zConstraints ){
269	>	if( haveNZconstraints() ){
270		sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
271		index );
272		the_event->err_msg = strdup( err );
#	Line 345 | Line 279 | int Globals::newZconstraint( event* the_event ){
279		return 0;
280		}
281		}
282	<
282	>
283		return 1;
284		}
285
#	Line 390 | Line 324 | int Globals::globalAssign( event* the_event ){
324		return 1;
325		}
326
327	<	int Globals::globalAssign( event* the_event ){
394	<
395	<	int key;
396	<	int token;
397	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
398	<	char* lhs = the_event->evt.asmt.lhs;
399	<	char err[300];
400	<
401	<	token = 0;
327	>	char* Globals::checkMe( void ){
328
403	–	CommandMapType::iterator iter;
404	–	std::string keyword(lhs);
405	–	iter = command_table.find(keyword);
406	–	if (iter != command_table.end()) {
407	–	token = iter->second;
408	–	}
409	–
410	–	if( token ){
411	–
412	–	switch( token ){
413	–
414	–	case G_FORCEFIELD:
415	–	if( the_type == STRING ){
416	–	strcpy( force_field, the_event->evt.asmt.rhs.sval );
417	–	have_force_field = 1;
418	–	return 1;
419	–	}
420	–
421	–	the_event->err_msg =
422	–	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
423	–	return 0;
424	–	break;
425	–
426	–	case G_NCOMPONENTS:
427	–	if( the_type == STRING ){
428	–	the_event->err_msg =
429	–	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
430	–	return 0;
431	–	}
432	–
433	–	else if( the_type == DOUBLE ){
434	–	n_components = (int)the_event->evt.asmt.rhs.dval;
435	–	components = new Component*[n_components];
436	–	have_n_components = 1;
437	–	return 1;
438	–	}
439	–
440	–	else{
441	–	n_components = the_event->evt.asmt.rhs.ival;
442	–	components = new Component*[n_components];
443	–	have_n_components = 1;
444	–	return 1;
445	–	}
446	–	break;
329
330	<	case G_NZCONSTRAINTS:
331	<	if( the_type == STRING ){
450	<	the_event->err_msg =
451	<	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
452	<	return 0;
453	<	}
454	<
455	<	else if( the_type == DOUBLE ){
456	<	n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
457	<	zConstraints = new ZconStamp*[n_zConstraints];
458	<	have_n_zConstraints = 1;
459	<	return 1;
460	<	}
461	<
462	<	else{
463	<	n_zConstraints = the_event->evt.asmt.rhs.ival;
464	<	zConstraints = new ZconStamp*[n_zConstraints];
465	<	have_n_zConstraints = 1;
466	<	return 1;
467	<	}
468	<	break;
469	<
470	<	case G_TARGETTEMP:
471	<	switch( the_type ){
472	<
473	<	case STRING:
474	<	the_event->err_msg =
475	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
476	<	return 0;
477	<	break;
478	<
479	<	case DOUBLE:
480	<	target_temp = the_event->evt.asmt.rhs.dval;
481	<	have_target_temp = 1;
482	<	return 1;
483	<	break;
484	<
485	<	case INT:
486	<	target_temp = (double)the_event->evt.asmt.rhs.ival;
487	<	have_target_temp = 1;
488	<	return 1;
489	<	break;
490	<
491	<	default:
492	<	the_event->err_msg =
493	<	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
494	<	return 0;
495	<	break;
496	<	}
497	<	break;
498	<
499	<	case G_ORTHOBOXTOLERANCE:
500	<	switch( the_type ){
501	<
502	<	case STRING:
503	<	the_event->err_msg =
504	<	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
505	<	return 0;
506	<	break;
507	<
508	<	case DOUBLE:
509	<	orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
510	<	have_target_temp = 1;
511	<	return 1;
512	<	break;
513	<
514	<	case INT:
515	<	orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
516	<	have_target_temp = 1;
517	<	return 1;
518	<	break;
519	<
520	<	default:
521	<	the_event->err_msg =
522	<	strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
523	<	return 0;
524	<	break;
525	<	}
526	<	break;
527	<
528	<	case G_ENSEMBLE:
529	<	if( the_type == STRING ){
530	<	strcpy( ensemble, the_event->evt.asmt.rhs.sval );
531	<	have_ensemble = 1;
532	<	return 1;
533	<	}
534	<
535	<	the_event->err_msg =
536	<	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
537	<	return 0;
538	<	break;
539	<
540	<	case G_MIXINGRULE:
541	<	if( the_type == STRING ){
542	<	strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
543	<	return 1;
544	<	}
545	<
546	<	the_event->err_msg =
547	<	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
548	<	return 0;
549	<	break;
550	<
551	<	case G_DT:
552	<	switch( the_type ){
553	<
554	<	case STRING:
555	<	the_event->err_msg =
556	<	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
557	<	return 0;
558	<	break;
559	<
560	<	case DOUBLE:
561	<	dt = the_event->evt.asmt.rhs.dval;
562	<	have_dt = 1;
563	<	return 1;
564	<	break;
565	<
566	<	case INT:
567	<	dt = (double)the_event->evt.asmt.rhs.ival;
568	<	have_dt = 1;
569	<	return 1;
570	<	break;
571	<
572	<	default:
573	<	the_event->err_msg =
574	<	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
575	<	return 0;
576	<	break;
577	<	}
578	<	break;
579	<
580	<	case G_RUNTIME:
581	<	switch( the_type ){
582	<
583	<	case STRING:
584	<	the_event->err_msg =
585	<	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
586	<	return 0;
587	<	break;
588	<
589	<	case DOUBLE:
590	<	run_time = the_event->evt.asmt.rhs.dval;
591	<	have_run_time = 1;
592	<	return 1;
593	<	break;
594	<
595	<	case INT:
596	<	run_time = (double)the_event->evt.asmt.rhs.ival;
597	<	have_run_time = 1;
598	<	return 1;
599	<	break;
600	<
601	<	default:
602	<	the_event->err_msg =
603	<	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
604	<	return 0;
605	<	break;
606	<	}
607	<	break;
608	<
609	<	case G_INITIALCONFIG:
610	<	if( the_type == STRING ){
611	<	strcpy( initial_config, the_event->evt.asmt.rhs.sval );
612	<	have_initial_config = 1;
613	<	return 1;
614	<	}
615	<
616	<	the_event->err_msg =
617	<	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
618	<	return 0;
619	<	break;
620	<
621	<	case G_FINALCONFIG:
622	<	if( the_type == STRING ){
623	<	strcpy( final_config, the_event->evt.asmt.rhs.sval );
624	<	have_final_config = 1;
625	<	return 1;
626	<	}
627	<
628	<	the_event->err_msg =
629	<	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
630	<	return 0;
631	<	break;
632	<
633	<	case G_NMOL:
634	<	switch( the_type ){
635	<
636	<	case STRING:
637	<	the_event->err_msg =
638	<	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
639	<	return 0;
640	<	break;
641	<
642	<	case DOUBLE:
643	<	n_mol = (int)the_event->evt.asmt.rhs.dval;
644	<	have_n_mol = 1;
645	<	return 1;
646	<	break;
647	<
648	<	case INT:
649	<	n_mol = the_event->evt.asmt.rhs.ival;
650	<	have_n_mol = 1;
651	<	return 1;
652	<	break;
653	<
654	<	default:
655	<	the_event->err_msg =
656	<	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
657	<	return 0;
658	<	break;
659	<	}
660	<	break;
661	<
662	<	case G_DENSITY:
663	<	switch( the_type ){
664	<
665	<	case STRING:
666	<	the_event->err_msg =
667	<	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
668	<	return 0;
669	<	break;
670	<
671	<	case DOUBLE:
672	<	density = the_event->evt.asmt.rhs.dval;
673	<	have_density = 1;
674	<	return 1;
675	<	break;
676	<
677	<	case INT:
678	<	density = (double)the_event->evt.asmt.rhs.ival;
679	<	have_density = 1;
680	<	return 1;
681	<	break;
682	<
683	<	default:
684	<	the_event->err_msg =
685	<	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
686	<	return 0;
687	<	break;
688	<	}
689	<	break;
690	<
691	<	case G_BOX:
692	<	switch( the_type ){
693	<
694	<	case STRING:
695	<	the_event->err_msg =
696	<	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
697	<	return 0;
698	<	break;
699	<
700	<	case DOUBLE:
701	<	box = the_event->evt.asmt.rhs.dval;
702	<	have_box = 1;
703	<	return 1;
704	<	break;
705	<
706	<	case INT:
707	<	box = (double)the_event->evt.asmt.rhs.ival;
708	<	have_box = 1;
709	<	return 1;
710	<	break;
711	<
712	<	default:
713	<	the_event->err_msg =
714	<	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
715	<	return 0;
716	<	break;
717	<	}
718	<	break;
719	<
720	<	case G_BOXX:
721	<	switch( the_type ){
722	<
723	<	case STRING:
724	<	the_event->err_msg =
725	<	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
726	<	return 0;
727	<	break;
728	<
729	<	case DOUBLE:
730	<	box_x = the_event->evt.asmt.rhs.dval;
731	<	have_box_x = 1;
732	<	return 1;
733	<	break;
734	<
735	<	case INT:
736	<	box_x = (double)the_event->evt.asmt.rhs.ival;
737	<	have_box_x = 1;
738	<	return 1;
739	<	break;
740	<
741	<	default:
742	<	the_event->err_msg =
743	<	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
744	<	return 0;
745	<	break;
746	<	}
747	<	break;
748	<
749	<	case G_BOXY:
750	<	switch( the_type ){
751	<
752	<	case STRING:
753	<	the_event->err_msg =
754	<	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
755	<	return 0;
756	<	break;
757	<
758	<	case DOUBLE:
759	<	box_y = the_event->evt.asmt.rhs.dval;
760	<	have_box_y = 1;
761	<	return 1;
762	<	break;
763	<
764	<	case INT:
765	<	box_y = (double)the_event->evt.asmt.rhs.ival;
766	<	have_box_y = 1;
767	<	return 1;
768	<	break;
769	<
770	<	default:
771	<	the_event->err_msg =
772	<	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
773	<	return 0;
774	<	break;
775	<	}
776	<	break;
777	<
778	<	case G_BOXZ:
779	<	switch( the_type ){
780	<
781	<	case STRING:
782	<	the_event->err_msg =
783	<	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
784	<	return 0;
785	<	break;
786	<
787	<	case DOUBLE:
788	<	box_z = the_event->evt.asmt.rhs.dval;
789	<	have_box_z = 1;
790	<	return 1;
791	<	break;
792	<
793	<	case INT:
794	<	box_z = (double)the_event->evt.asmt.rhs.ival;
795	<	have_box_z = 1;
796	<	return 1;
797	<	break;
798	<
799	<	default:
800	<	the_event->err_msg =
801	<	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
802	<	return 0;
803	<	break;
804	<	}
805	<	break;
806	<
807	<	case G_SAMPLETIME:
808	<	switch( the_type ){
809	<
810	<	case STRING:
811	<	the_event->err_msg =
812	<	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
813	<	return 0;
814	<	break;
815	<
816	<	case DOUBLE:
817	<	sample_time = the_event->evt.asmt.rhs.dval;
818	<	have_sample_time = 1;
819	<	return 1;
820	<	break;
821	<
822	<	case INT:
823	<	sample_time = (double)the_event->evt.asmt.rhs.ival;
824	<	have_sample_time = 1;
825	<	return 1;
826	<	break;
827	<
828	<	default:
829	<	the_event->err_msg =
830	<	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
831	<	return 0;
832	<	break;
833	<	}
834	<	break;
835	<
836	<	case G_STATUSTIME:
837	<	switch( the_type ){
838	<
839	<	case STRING:
840	<	the_event->err_msg =
841	<	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
842	<	return 0;
843	<	break;
844	<
845	<	case DOUBLE:
846	<	status_time = the_event->evt.asmt.rhs.dval;
847	<	have_status_time = 1;
848	<	return 1;
849	<	break;
850	<
851	<	case INT:
852	<	status_time = (double)the_event->evt.asmt.rhs.ival;
853	<	have_status_time = 1;
854	<	return 1;
855	<	break;
856	<
857	<	default:
858	<	the_event->err_msg =
859	<	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
860	<	return 0;
861	<	break;
862	<	}
863	<	break;
330	>	std::string err("The following required keywords are missing:\n");
331	>	short int have_err = 0;
332
333	<	case G_RESETTIME:
334	<	switch( the_type ){
335	<
336	<	case STRING:
869	<	the_event->err_msg =
870	<	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
871	<	return 0;
872	<	break;
873	<
874	<	case DOUBLE:
875	<	resetTime = the_event->evt.asmt.rhs.dval;
876	<	have_reset_time = 1;
877	<	return 1;
878	<	break;
879	<
880	<	case INT:
881	<	resetTime = (double)the_event->evt.asmt.rhs.ival;
882	<	have_reset_time = 1;
883	<	return 1;
884	<	break;
885	<
886	<	default:
887	<	the_event->err_msg =
888	<	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
889	<	return 0;
890	<	break;
891	<	}
892	<	break;
893	<
894	<	case G_THERMALTIME:
895	<	switch( the_type ){
896	<
897	<	case STRING:
898	<	the_event->err_msg =
899	<	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
900	<	return 0;
901	<	break;
902	<
903	<	case DOUBLE:
904	<	thermal_time = the_event->evt.asmt.rhs.dval;
905	<	have_thermal_time = 1;
906	<	return 1;
907	<	break;
908	<
909	<	case INT:
910	<	thermal_time = (double)the_event->evt.asmt.rhs.ival;
911	<	have_thermal_time = 1;
912	<	return 1;
913	<	break;
914	<
915	<	default:
916	<	the_event->err_msg =
917	<	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
918	<	return 0;
919	<	break;
920	<	}
921	<	break;
922	<
923	<	case G_RCUT:
924	<	switch( the_type ){
925	<
926	<	case STRING:
927	<	the_event->err_msg =
928	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
929	<	return 0;
930	<	break;
931	<
932	<	case DOUBLE:
933	<	rcut = the_event->evt.asmt.rhs.dval;
934	<	have_rcut = 1;
935	<	return 1;
936	<	break;
937	<
938	<	case INT:
939	<	rcut = (double)the_event->evt.asmt.rhs.ival;
940	<	have_rcut = 1;
941	<	return 1;
942	<	break;
943	<
944	<	default:
945	<	the_event->err_msg =
946	<	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
947	<	return 0;
948	<	break;
949	<	}
950	<	break;
951	<
952	<	case G_RSW:
953	<	switch( the_type ){
954	<
955	<	case STRING:
956	<	the_event->err_msg =
957	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
958	<	return 0;
959	<	break;
960	<
961	<	case DOUBLE:
962	<	rsw = the_event->evt.asmt.rhs.dval;
963	<	have_rsw = 1;
964	<	return 1;
965	<	break;
966	<
967	<	case INT:
968	<	rsw = (double)the_event->evt.asmt.rhs.ival;
969	<	have_rsw = 1;
970	<	return 1;
971	<	break;
972	<
973	<	default:
974	<	the_event->err_msg =
975	<	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
976	<	return 0;
977	<	break;
978	<	}
979	<	break;
980	<
981	<	case G_DIELECTRIC:
982	<	switch( the_type ){
983	<
984	<	case STRING:
985	<	the_event->err_msg =
986	<	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
987	<	return 0;
988	<	break;
989	<
990	<	case DOUBLE:
991	<	dielectric = the_event->evt.asmt.rhs.dval;
992	<	have_dielectric = 1;
993	<	return 1;
994	<	break;
995	<
996	<	case INT:
997	<	dielectric = (double)the_event->evt.asmt.rhs.ival;
998	<	have_dielectric = 1;
999	<	return 1;
1000	<	break;
1001	<
1002	<	default:
1003	<	the_event->err_msg =
1004	<	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
1005	<	return 0;
1006	<	break;
1007	<	}
1008	<	break;
1009	<
1010	<	case G_TEMPSET:
1011	<	if( the_type == STRING ){
1012	<
1013	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
1014	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
1015	<	else{
1016	<	the_event->err_msg =
1017	<	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
1018	<	return 0;
1019	<	}
1020	<	have_tempSet = 1;
1021	<	return 1;
1022	<	}
1023	<
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	<	break;
1028	<
1029	<	case G_USEINITTIME:
1030	<	if( the_type == STRING ){
1031	<
1032	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
1033	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
1034	<	else{
1035	<	the_event->err_msg =
1036	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1037	<	return 0;
1038	<	}
1039	<	return 1;
1040	<	}
1041	<
1042	<	the_event->err_msg =
1043	<	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1044	<	return 0;
1045	<	break;
1046	<
1047	<	case G_USEINIT_XS_STATE:
1048	<	if( the_type == STRING ){
1049	<
1050	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
1051	<	useInitXSstate = 1;
1052	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
1053	<	useInitXSstate = 0;
1054	<	else{
1055	<	the_event->err_msg =
1056	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1057	<	return 0;
1058	<	}
1059	<	return 1;
1060	<	}
1061	<
1062	<	the_event->err_msg =
1063	<	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1064	<	return 0;
1065	<	break;
1066	<
1067	<	case G_USEPBC:
1068	<	if( the_type == STRING ){
1069	<
1070	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
1071	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1072	<	else{
1073	<	the_event->err_msg =
1074	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1075	<	return 0;
1076	<	}
1077	<	return 1;
1078	<	}
1079	<
1080	<	the_event->err_msg =
1081	<	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1082	<	return 0;
1083	<	break;
1084	<
1085	<	case G_USERF:
1086	<	if( the_type == STRING ){
1087	<
1088	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1089	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1090	<	else{
1091	<	the_event->err_msg =
1092	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1093	<	return 0;
1094	<	}
1095	<	return 1;
1096	<	}
1097	<
1098	<	the_event->err_msg =
1099	<	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1100	<	return 0;
1101	<	break;
1102	<
1103	<	case G_TARGETPRESSURE:
1104	<	switch( the_type ){
1105	<
1106	<	case STRING:
1107	<	the_event->err_msg =
1108	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1109	<	return 0;
1110	<	break;
1111	<
1112	<	case DOUBLE:
1113	<	target_pressure = the_event->evt.asmt.rhs.dval;
1114	<	have_target_pressure = 1;
1115	<	return 1;
1116	<	break;
1117	<
1118	<	case INT:
1119	<	target_pressure = (double)the_event->evt.asmt.rhs.ival;
1120	<	have_target_pressure = 1;
1121	<	return 1;
1122	<	break;
1123	<
1124	<	default:
1125	<	the_event->err_msg =
1126	<	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1127	<	return 0;
1128	<	break;
1129	<	}
1130	<	break;
1131	<
1132	<	case G_TAUTHERMOSTAT:
1133	<	switch( the_type ){
1134	<
1135	<	case STRING:
1136	<	the_event->err_msg =
1137	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1138	<	return 0;
1139	<	break;
1140	<
1141	<	case DOUBLE:
1142	<	tau_thermostat = the_event->evt.asmt.rhs.dval;
1143	<	have_tau_thermostat = 1;
1144	<	return 1;
1145	<	break;
1146	<
1147	<	case INT:
1148	<	tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
1149	<	have_tau_thermostat = 1;
1150	<	return 1;
1151	<	break;
1152	<
1153	<	default:
1154	<	the_event->err_msg =
1155	<	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1156	<	return 0;
1157	<	break;
1158	<	}
1159	<	break;
1160	<
1161	<	case G_TAUBAROSTAT:
1162	<	switch( the_type ){
1163	<
1164	<	case STRING:
1165	<	the_event->err_msg =
1166	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1167	<	return 0;
1168	<	break;
1169	<
1170	<	case DOUBLE:
1171	<	tau_barostat = the_event->evt.asmt.rhs.dval;
1172	<	have_tau_barostat = 1;
1173	<	return 1;
1174	<	break;
1175	<
1176	<	case INT:
1177	<	tau_barostat = (double)the_event->evt.asmt.rhs.ival;
1178	<	have_tau_barostat = 1;
1179	<	return 1;
1180	<	break;
1181	<
1182	<	default:
1183	<	the_event->err_msg =
1184	<	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1185	<	return 0;
1186	<	break;
1187	<	}
1188	<	break;
1189	<
1190	<	case G_ZCONSTIME:
1191	<	switch( the_type ){
1192	<
1193	<	case STRING:
1194	<	the_event->err_msg =
1195	<	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1196	<	return 0;
1197	<	break;
1198	<
1199	<	case DOUBLE:
1200	<	zcons_time = the_event->evt.asmt.rhs.dval;
1201	<	have_zcons_time = 1;
1202	<	return 1;
1203	<	break;
1204	<
1205	<	case INT:
1206	<	zcons_time = (double)the_event->evt.asmt.rhs.ival;
1207	<	have_zcons_time = 1;
1208	<	return 1;
1209	<	break;
1210	<
1211	<	default:
1212	<	the_event->err_msg =
1213	<	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1214	<	return 0;
1215	<	break;
1216	<	}
1217	<	break;
1218	<
1219	<	case G_ZCONSTOL:
1220	<	switch( the_type ){
1221	<
1222	<	case STRING:
1223	<	the_event->err_msg =
1224	<	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1225	<	return 0;
1226	<	break;
1227	<
1228	<	case DOUBLE:
1229	<	zcons_tol = the_event->evt.asmt.rhs.dval;
1230	<	have_zcons_tol = 1;
1231	<	return 1;
1232	<	break;
1233	<
1234	<	case INT:
1235	<	zcons_tol = (double)the_event->evt.asmt.rhs.ival;
1236	<	have_zcons_tol = 1;
1237	<	return 1;
1238	<	break;
1239	<
1240	<	default:
1241	<	the_event->err_msg =
1242	<	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1243	<	return 0;
1244	<	break;
1245	<	}
1246	<	break;
1247	<
1248	<	case G_ZCONSFORCEPOLICY:
1249	<	switch( the_type ){
1250	<
1251	<	case STRING:
1252	<	strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1253	<
1254	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1255	<	{
1256	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1257	<	}
1258	<	have_zcons_force_policy = 1;
1259	<	return 1;
1260	<	break;
1261	<
1262	<	case DOUBLE:
1263	<	the_event->err_msg =
1264	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1265	<	return 0;
1266	<	break;
1267	<
1268	<	case INT:
1269	<	the_event->err_msg =
1270	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1271	<	return 0;
1272	<	break;
1273	<
1274	<	default:
1275	<	the_event->err_msg =
1276	<	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1277	<	return 0;
1278	<	break;
1279	<	}
1280	<	break;
1281	<
1282	<	case G_ZCONSGAP:
1283	<	switch( the_type ){
1284	<
1285	<	case STRING:
1286	<	the_event->err_msg =
1287	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1288	<	return 0;
1289	<	break;
1290	<
1291	<	case DOUBLE:
1292	<	zcons_gap = the_event->evt.asmt.rhs.dval;
1293	<	have_zcons_gap= 1;
1294	<	return 1;
1295	<	break;
1296	<
1297	<	case INT:
1298	<	zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1299	<	have_zcons_gap= 1;
1300	<	return 1;
1301	<	break;
1302	<
1303	<	default:
1304	<	the_event->err_msg =
1305	<	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1306	<	return 0;
1307	<	break;
1308	<	}
1309	<	break;
1310	<
1311	<	case G_ZCONSFIXTIME:
1312	<	switch( the_type ){
1313	<
1314	<	case STRING:
1315	<	the_event->err_msg =
1316	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1317	<	return 0;
1318	<	break;
1319	<
1320	<	case DOUBLE:
1321	<	zcons_fixtime= the_event->evt.asmt.rhs.dval;
1322	<	have_zcons_fixtime= 1;
1323	<	return 1;
1324	<	break;
1325	<
1326	<	case INT:
1327	<	zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1328	<	have_zcons_fixtime= 1;
1329	<	return 1;
1330	<	break;
1331	<
1332	<	default:
1333	<	the_event->err_msg =
1334	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1335	<	return 0;
1336	<	break;
1337	<	}
1338	<	break;
1339	<
1340	<	case G_ZCONSUSINGSMD:
1341	<	switch( the_type ){
1342	<
1343	<	case STRING:
1344	<	the_event->err_msg =
1345	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1346	<	return 0;
1347	<	break;
1348	<
1349	<	case DOUBLE:
1350	<	the_event->err_msg =
1351	<	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
1352	<	return 0;
1353	<	break;
1354	<
1355	<	case INT:
1356	<	zcons_using_smd= the_event->evt.asmt.rhs.ival;
1357	<	have_zcons_using_smd= 1;
1358	<	return 1;
1359	<	break;
1360	<
1361	<	default:
1362	<	the_event->err_msg =
1363	<	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1364	<	return 0;
1365	<	break;
1366	<	}
1367	<	break;
1368	<
1369	<	case G_MINIMIZER:
1370	<	switch( the_type ){
1371	<
1372	<	case STRING:
1373	<	strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);
1374	<
1375	<	for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
1376	<	zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1377	<	}
1378	<	have_minimizer= 1;
1379	<	return 1;
1380	<	break;
1381	<
1382	<	case DOUBLE:
1383	<	the_event->err_msg =
1384	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1385	<	return 0;
1386	<	break;
1387	<
1388	<	case INT:
1389	<	the_event->err_msg =
1390	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1391	<	return 0;
1392	<	break;
1393	<
1394	<	default:
1395	<	the_event->err_msg =
1396	<	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1397	<	return 0;
1398	<	break;
1399	<	}
1400	<	break;
1401	<
1402	<	case G_MIN_MAXITER:
1403	<	switch( the_type ){
1404	<
1405	<	case STRING:
1406	<	the_event->err_msg =
1407	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1408	<	return 1;
1409	<	break;
1410	<
1411	<	case DOUBLE:
1412	<	minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1413	<	have_minimizer_maxiteration = 1;
1414	<	return 1;
1415	<	break;
1416	<
1417	<	case INT:
1418	<	minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
1419	<	have_minimizer_maxiteration = 1;
1420	<	return 1;
1421	<	break;
1422	<
1423	<	default:
1424	<	the_event->err_msg =
1425	<	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1426	<	return 0;
1427	<	break;
1428	<	}
1429	<	break;
1430	<
1431	<	case G_MIN_WRITEFRQ:
1432	<	switch( the_type ){
1433	<
1434	<	case STRING:
1435	<	the_event->err_msg =
1436	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1437	<	return 1;
1438	<	break;
1439	<
1440	<	case DOUBLE:
1441	<	the_event->err_msg =
1442	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1443	<	return 1;
1444	<	break;
1445	<
1446	<	case INT:
1447	<	minimizer_writefrq= the_event->evt.asmt.rhs.ival;
1448	<	have_minimizer_writefrq = 1;
1449	<	return 1;
1450	<	break;
1451	<
1452	<	default:
1453	<	the_event->err_msg =
1454	<	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1455	<	return 0;
1456	<	break;
1457	<	}
1458	<	break;
1459	<
1460	<	case G_MIN_STEPSIZE:
1461	<	switch( the_type ){
1462	<
1463	<	case STRING:
1464	<	the_event->err_msg =
1465	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1466	<	return 1;
1467	<	break;
1468	<
1469	<	case DOUBLE:
1470	<	minimizer_stepsize= the_event->evt.asmt.rhs.dval;
1471	<	have_minimizer_stepsize = 1;
1472	<	return 1;
1473	<	break;
1474	<
1475	<	case INT:
1476	<	minimizer_stepsize= the_event->evt.asmt.rhs.ival;
1477	<	have_minimizer_stepsize = 1;
1478	<	return 1;
1479	<	break;
1480	<
1481	<	default:
1482	<	the_event->err_msg =
1483	<	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1484	<	return 0;
1485	<	break;
1486	<	}
1487	<	break;
1488	<
1489	<	case G_MIN_FTOL:
1490	<	switch( the_type ){
1491	<
1492	<	case STRING:
1493	<	the_event->err_msg =
1494	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1495	<	return 1;
1496	<	break;
1497	<
1498	<	case DOUBLE:
1499	<	minimizer_ftol= the_event->evt.asmt.rhs.dval;
1500	<	have_minimizer_ftol = 1;
1501	<	return 1;
1502	<	break;
1503	<
1504	<	case INT:
1505	<	minimizer_ftol= the_event->evt.asmt.rhs.ival;
1506	<	have_minimizer_ftol = 1;
1507	<	return 1;
1508	<	break;
1509	<
1510	<	default:
1511	<	the_event->err_msg =
1512	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1513	<	return 0;
1514	<	break;
1515	<	}
1516	<	break;
1517	<
1518	<	case G_MIN_GTOL:
1519	<	switch( the_type ){
1520	<
1521	<	case STRING:
1522	<	the_event->err_msg =
1523	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1524	<	return 1;
1525	<	break;
1526	<
1527	<	case DOUBLE:
1528	<	minimizer_gtol= the_event->evt.asmt.rhs.dval;
1529	<	have_minimizer_gtol = 1;
1530	<	return 1;
1531	<	break;
1532	<
1533	<	case INT:
1534	<	minimizer_gtol= the_event->evt.asmt.rhs.ival;
1535	<	have_minimizer_gtol = 1;
1536	<	return 1;
1537	<	break;
1538	<
1539	<	default:
1540	<	the_event->err_msg =
1541	<	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1542	<	return 0;
1543	<	break;
1544	<	}
1545	<	break;
1546	<
1547	<	case G_MIN_LSMAXITER:
1548	<	switch( the_type ){
1549	<
1550	<	case STRING:
1551	<	the_event->err_msg =
1552	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1553	<	return 1;
1554	<	break;
1555	<
1556	<	case DOUBLE:
1557	<	the_event->err_msg =
1558	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1559	<	return 1;
1560	<	break;
1561	<
1562	<	case INT:
1563	<	minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
1564	<	have_minimizer_ls_maxiteration = 1;
1565	<	return 1;
1566	<	break;
1567	<
1568	<	default:
1569	<	the_event->err_msg =
1570	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1571	<	return 0;
1572	<	break;
1573	<	}
1574	<	break;
1575	<
1576	<	case G_MIN_LSTOL:
1577	<	switch( the_type ){
1578	<
1579	<	case STRING:
1580	<	the_event->err_msg =
1581	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1582	<	return 1;
1583	<	break;
1584	<
1585	<	case DOUBLE:
1586	<	minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
1587	<	have_minimizer_ls_tol = 1;
1588	<	return 1;
1589	<	break;
1590	<
1591	<	case INT:
1592	<	minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
1593	<	have_minimizer_ls_tol = 1;
1594	<	return 1;
1595	<	break;
1596	<
1597	<	default:
1598	<	the_event->err_msg =
1599	<	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1600	<	return 0;
1601	<	break;
1602	<	}
1603	<	break;
1604	<
1605	<	// add more token cases here.
1606	<	case G_SEED:
1607	<	switch( the_type ){
1608	<
1609	<	case STRING:
1610	<	the_event->err_msg =
1611	<	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1612	<	return 0;
1613	<	return 0;
1614	<	break;
1615	<
1616	<	case DOUBLE:
1617	<	have_seed = 1;
1618	<	seed = (int)the_event->evt.asmt.rhs.dval;
1619	<	return 1;
1620	<	break;
1621	<
1622	<	case INT:
1623	<	have_seed = 1;
1624	<	seed =  the_event->evt.asmt.rhs.ival ;
1625	<	return 1;
1626	<	break;
1627	<
1628	<	default:
1629	<	the_event->err_msg =
1630	<	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1631	<	return 0;
1632	<	break;
1633	<	}
1634	<	break;
1635	<
1636	<	case G_USE_SOLID_THERM_INT:
1637	<	if( the_type == STRING ){
1638	<
1639	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1640	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1641	<	else{
1642	<	the_event->err_msg =
1643	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1644	<	return 0;
1645	<	}
1646	<	return 1;
1647	<	}
1648	<
1649	<	the_event->err_msg =
1650	<	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1651	<	return 0;
1652	<	break;
1653	<
1654	<	case G_USE_LIQUID_THERM_INT:
1655	<	if( the_type == STRING ){
1656	<
1657	<	if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1658	<	else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1659	<	else{
1660	<	the_event->err_msg =
1661	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1662	<	return 0;
1663	<	}
1664	<	return 1;
1665	<	}
1666	<
1667	<	the_event->err_msg =
1668	<	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1669	<	return 0;
1670	<	break;
1671	<
1672	<	case G_THERM_INT_LAMBDA:
1673	<	switch( the_type ){
1674	<
1675	<	case STRING:
1676	<	the_event->err_msg =
1677	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1678	<	return 1;
1679	<	break;
1680	<
1681	<	case DOUBLE:
1682	<	thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1683	<	have_thermodynamic_integration_lambda = 1;
1684	<	return 1;
1685	<	break;
1686	<
1687	<	case INT:
1688	<	thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1689	<	have_thermodynamic_integration_lambda = 1;
1690	<	return 1;
1691	<	break;
1692	<
1693	<	default:
1694	<	the_event->err_msg =
1695	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1696	<	return 0;
1697	<	break;
1698	<	}
1699	<	break;
1700	<
1701	<	case G_THERM_INT_K:
1702	<	switch( the_type ){
1703	<
1704	<	case STRING:
1705	<	the_event->err_msg =
1706	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1707	<	return 1;
1708	<	break;
1709	<
1710	<	case DOUBLE:
1711	<	thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1712	<	have_thermodynamic_integration_k = 1;
1713	<	return 1;
1714	<	break;
1715	<
1716	<	case INT:
1717	<	thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1718	<	have_thermodynamic_integration_k = 1;
1719	<	return 1;
1720	<	break;
1721	<
1722	<	default:
1723	<	the_event->err_msg =
1724	<	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1725	<	return 0;
1726	<	break;
1727	<	}
1728	<	break;
1729	<
1730	<	case G_FORCEFIELD_VARIANT:
1731	<	if( the_type == STRING ){
1732	<	strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1733	<	have_forcefield_variant = 1;
1734	<	return 1;
1735	<	}
1736	<
1737	<	the_event->err_msg =
1738	<	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1739	<	return 0;
1740	<	break;
1741	<	// add more token cases here.
1742	<
1743	<	case G_FORCEFIELD_FILENAME:
1744	<	if( the_type == STRING ){
1745	<	strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1746	<	have_forcefield_filename = 1;
1747	<	return 1;
1748	<	}
1749	<
1750	<	the_event->err_msg =
1751	<	strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1752	<	return 0;
1753	<	break;
1754	<
1755	<	case G_THERM_INT_DIST_SPRING:
1756	<	switch( the_type ){
1757	<
1758	<	case STRING:
1759	<	the_event->err_msg =
1760	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
1761	<	return 1;
1762	<	break;
1763	<
1764	<	case DOUBLE:
1765	<	therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
1766	<	have_dist_spring_constant = 1;
1767	<	return 1;
1768	<	break;
1769	<
1770	<	case INT:
1771	<	therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
1772	<	have_dist_spring_constant = 1;
1773	<	return 1;
1774	<	break;
1775	<
1776	<	default:
1777	<	the_event->err_msg =
1778	<	strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
1779	<	return 0;
1780	<	break;
1781	<	}
1782	<	break;
1783	<
1784	<	case G_THERM_INT_THETA_SPRING:
1785	<	switch( the_type ){
1786	<
1787	<	case STRING:
1788	<	the_event->err_msg =
1789	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
1790	<	return 1;
1791	<	break;
1792	<
1793	<	case DOUBLE:
1794	<	therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
1795	<	have_theta_spring_constant = 1;
1796	<	return 1;
1797	<	break;
1798	<
1799	<	case INT:
1800	<	therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
1801	<	have_theta_spring_constant = 1;
1802	<	return 1;
1803	<	break;
1804	<
1805	<	default:
1806	<	the_event->err_msg =
1807	<	strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
1808	<	return 0;
1809	<	break;
1810	<	}
1811	<	break;
1812	<
1813	<	case G_THERM_INT_OMEGA_SPRING:
1814	<	switch( the_type ){
1815	<
1816	<	case STRING:
1817	<	the_event->err_msg =
1818	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
1819	<	return 1;
1820	<	break;
1821	<
1822	<	case DOUBLE:
1823	<	therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
1824	<	have_omega_spring_constant = 1;
1825	<	return 1;
1826	<	break;
1827	<
1828	<	case INT:
1829	<	therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
1830	<	have_omega_spring_constant = 1;
1831	<	return 1;
1832	<	break;
1833	<
1834	<	default:
1835	<	the_event->err_msg =
1836	<	strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1837	<	return 0;
1838	<	break;
1839	<	}
1840	<	break;
1841	<	// add more token cases here.
333	>	ParamMap::iterator i;
334	>	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
335	>	if (!i->second->isOptional() && i->second->empty()) {
336	>	err +=  i->second->getKeyword() + "\n";
337		}
338		}
1844	–
1845	–	switch( the_type ){
1846	–
1847	–	case STRING:
1848	–	sprintf( err,
1849	–	"\tUnrecognized assignment:\n"
1850	–	"\t\t-> %s = %s\n",
1851	–	lhs, the_event->evt.asmt.rhs.sval );
1852	–	break;
1853	–
1854	–	case DOUBLE:
1855	–	sprintf( err,
1856	–	"\tUnrecognized assignment:\n"
1857	–	"\t\t-> %s = %lf\n",
1858	–	lhs, the_event->evt.asmt.rhs.dval );
1859	–	break;
1860	–
1861	–	case INT:
1862	–	sprintf( err,
1863	–	"\tUnrecognized assignment:\n"
1864	–	"\t\t-> %s = %d\n",
1865	–	lhs, the_event->evt.asmt.rhs.ival );
1866	–	break;
1867	–
1868	–	default:
1869	–	sprintf( err,
1870	–	"\tUnrecognized assignment:\n"
1871	–	"\t\t-> %s = ?\n",
1872	–	lhs );
1873	–	break;
1874	–	}
1875	–
1876	–	the_event->err_msg = strdup( err );
1877	–	return 0;
1878	–	}
339
340	<	char* Globals::checkMe( void ){
340	>	CheckParameter(ForceField, isNotEmpty());
341	>	CheckParameter(NComponents,isPositive());
342	>	CheckParameter(TargetTemp, isPositive());
343	>	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
344	>	isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
345	>	isEqualIgnoreCase(std::string("NPTxyz")) );
346	>	CheckParameter(Dt, isPositive());
347	>	CheckParameter(RunTime, isPositive());
348	>	CheckParameter(InitialConfig, isNotEmpty());
349	>	CheckParameter(FinalConfig, isNotEmpty());
350	>	CheckParameter(NMol, isPositive());
351	>	CheckParameter(Density, isPositive());
352	>	CheckParameter(Box, isPositive());
353	>	CheckParameter(BoxX, isPositive());
354	>	CheckParameter(BoxY, isPositive());
355	>	CheckParameter(BoxZ, isPositive());
356	>	CheckParameter(SampleTime, isNonNegative());
357	>	CheckParameter(ResetTime, isNonNegative());
358	>	CheckParameter(StatusTime, isNonNegative());
359	>	CheckParameter(CutoffRadius, isPositive());
360	>	CheckParameter(SwitchingRadius, isNonNegative());
361	>	CheckParameter(Dielectric, isPositive());
362	>	CheckParameter(ThermalTime,  isNonNegative());
363	>	CheckParameter(TargetPressure,  isPositive());
364	>	CheckParameter(TauThermostat, isPositive());
365	>	CheckParameter(TauBarostat, isPositive());
366	>	CheckParameter(ZconsTime, isPositive());
367	>	CheckParameter(NZconstraints, isPositive());
368	>	CheckParameter(ZconsTol, isPositive());
369	>	//CheckParameter(ZconsForcePolicy,);
370	>	CheckParameter(Seed, isPositive());
371	>	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
372	>	CheckParameter(MinimizerMaxIter, isPositive());
373	>	CheckParameter(MinimizerWriteFrq, isPositive());
374	>	CheckParameter(MinimizerStepSize, isPositive());
375	>	CheckParameter(MinimizerFTol, isPositive());
376	>	CheckParameter(MinimizerGTol, isPositive());
377	>	CheckParameter(MinimizerLSTol, isPositive());
378	>	CheckParameter(MinimizerLSMaxIter, isPositive());
379	>	CheckParameter(ZconsGap, isPositive());
380	>	CheckParameter(ZconsFixtime, isPositive());
381	>	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
382	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
383	>	CheckParameter(ForceFieldVariant, isNotEmpty());
384	>	CheckParameter(ForceFieldFileName, isNotEmpty());
385	>	CheckParameter(ThermIntDistSpringConst, isPositive());
386	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
387	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
388	>	CheckParameter(SurfaceTension, isPositive());
389	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE"))  || isEqualIgnoreCase(std::string("REACTION_FIELD")));
390	>	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
391	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
392	>	//CheckParameter(StatFileFormat,);
393	>	//CheckParameter(MixingRule,);
394	>	CheckParameter(OrthoBoxTolerance, isPositive());
395	>	CheckParameter(ThermIntDistSpringConst, isPositive());
396	>	CheckParameter(ThermIntThetaSpringConst, isPositive());
397	>	CheckParameter(ThermIntOmegaSpringConst, isPositive());
398	>	CheckParameter(DampingAlpha,isNonNegative());
399	>	CheckParameter(SkinThickness, isPositive());
400
401	<	char err[300];
402	<	short int have_err = 0;
403	<
1885	<	strcpy( err, "The following required keywords are missing:\n" );
401	>	//@todo memory leak
402	>	if( have_err )
403	>	return strdup( err.c_str() );
404
405	<	if( !have_force_field ){
1888	<	strcat( err, "\t\t->forceField\n" );
1889	<	have_err= 1;
1890	<	}
405	>	return NULL;
406
1892	–	if( !have_n_components ){
1893	–	strcat( err, "\t\t->nComponents\n" );
1894	–	have_err= 1;
1895	–	}
407
1897	–
1898	–	if ( !have_ensemble ) {
1899	–	// I'm not doing MD:
1900	–	if ( !have_minimizer ) {
1901	–	// I'm not doing MD or minimization:
1902	–	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
1903	–	have_err = 1;
1904	–	} else {
1905	–	// I'm a minimizer:
1906	–	}
1907	–	} else {
1908	–	// I *am* doing MD:
1909	–	if( !have_dt ){
1910	–	strcat( err, "\t\t->dt (timestep in fs)\n" );
1911	–	have_err= 1;
1912	–	}
1913	–	if( !have_run_time ){
1914	–	strcat( err, "\t\t->runTime (total run time in fs)\n" );
1915	–	have_err= 1;
1916	–	}
1917	–	}
1918	–
1919	–	if( have_err ) return strdup( err );
1920	–
1921	–	return NULL;
408		}
409
410		int Globals::globalEnd( event* the_event ){
#	Line 1928 | Line 414 | int Globals::globalEnd( event* the_event ){
414
415		return 1;
416		}
1931	–

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