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

Comparing:
trunk/src/io/Globals.cpp (file contents), Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
branches/development/src/io/Globals.cpp (file contents), Revision 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2	>	* Copyright (c) 2005, 2010 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
5		* non-exclusive, royalty free, license to use, modify and
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include <stdlib.h>
#	Line 45 | Line 46
46		#include <string>
47
48		#include "io/Globals.hpp"
49	+	#include "io/ParamConstraint.hpp"
50	+	#include "utils/MemoryUtils.hpp"
51		#include "utils/simError.h"
49	–	#ifdef IS_MPI
50	–	#include "io/mpiBASS.h"
51	–	#endif // is_mpi
52
53	+	namespace OpenMD {
54	+	Globals::Globals() {
55	+
56	+	flucQpars_ = new FluctuatingChargeParameters();
57	+	rnemdPars_ = new RNEMDParameters();
58	+	minimizerPars_ = new MinimizerParameters();
59
54	–	#define DefineParameter(NAME,KEYWORD)                              \
55	–	NAME.setKeyword(KEYWORD);                  \
56	–	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
57	–
58	–	#define DefineOptionalParameter(NAME,KEYWORD)                              \
59	–	NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
60	–	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
61	–
62	–	#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
63	–	NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
64	–	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
65	–
66	–	Globals::Globals(){
67	–
60		DefineParameter(ForceField, "forceField")
69	–	DefineParameter(NComponents, "nComponents")
61
62		DefineOptionalParameter(TargetTemp, "targetTemp");
63		DefineOptionalParameter(Ensemble, "ensemble");
64		DefineOptionalParameter(Dt, "dt");
65		DefineOptionalParameter(RunTime, "runTime");
75	–	DefineOptionalParameter(InitialConfig, "initialConfig");
66		DefineOptionalParameter(FinalConfig, "finalConfig");
77	–	DefineOptionalParameter(NMol, "nMol");
78	–	DefineOptionalParameter(Density, "density");
79	–	DefineOptionalParameter(Box, "box");
80	–	DefineOptionalParameter(BoxX, "boxX");
81	–	DefineOptionalParameter(BoxY, "boxY");
82	–	DefineOptionalParameter(BoxZ, "boxZ");
67		DefineOptionalParameter(SampleTime, "sampleTime");
68		DefineOptionalParameter(ResetTime, "resetTime");
69		DefineOptionalParameter(StatusTime, "statusTime");
70		DefineOptionalParameter(CutoffRadius, "cutoffRadius");
71		DefineOptionalParameter(SwitchingRadius, "switchingRadius");
88	–	DefineOptionalParameter(Dielectric, "dielectric");
72		DefineOptionalParameter(TempSet, "tempSet");
73		DefineOptionalParameter(ThermalTime, "thermalTime");
74	<	DefineOptionalParameter(TargetPressure, "targetPressure");
74	>	DefineOptionalParameter(TargetPressure, "targetPressure");
75		DefineOptionalParameter(TauThermostat, "tauThermostat");
76		DefineOptionalParameter(TauBarostat, "tauBarostat");
77		DefineOptionalParameter(ZconsTime, "zconsTime");
95	–	DefineOptionalParameter(NZconstraints, "nZconstraints");
78		DefineOptionalParameter(ZconsTol, "zconsTol");
79		DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
80		DefineOptionalParameter(Seed, "seed");
99	–	DefineOptionalParameter(Minimizer, "minimizer");
100	–	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
101	–	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
102	–	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
103	–	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
104	–	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
105	–	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
106	–	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
81		DefineOptionalParameter(ZconsGap, "zconsGap");
82		DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
83		DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
#	Line 111 | Line 85 | Globals::Globals(){
85		DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
86		DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
87		DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
88	<	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
115	<	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
116	<	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
88	>	DefineOptionalParameter(DampingAlpha, "dampingAlpha");
89		DefineOptionalParameter(SurfaceTension, "surfaceTension");
90		DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
91	+	DefineOptionalParameter(ElectricField, "electricField");
92	+
93	+	DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
94	+	DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
95	+	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
96	+	DefineOptionalParameter(HydroPropFile, "HydroPropFile");
97	+	DefineOptionalParameter(Viscosity, "viscosity");
98	+	DefineOptionalParameter(BeadSize, "beadSize");
99	+	DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
100	+	DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
101	+	DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
102	+	DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
103		DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
104	<	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
105	<	DefineOptionalParameter(StatFileFormat, "statFileFormat");
104	>	DefineOptionalParameter(MTM_Ce, "MTM_Ce");
105	>	DefineOptionalParameter(MTM_G, "MTM_G");
106	>	DefineOptionalParameter(MTM_Io, "MTM_Io");
107	>	DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
108	>	DefineOptionalParameter(MTM_R, "MTM_R");
109	>	DefineOptionalParameter(Alpha, "alpha");
110	>
111
123	–	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
112		DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
113	+	DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
114		DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
115		DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
116		DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
117	<	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
118	<	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
119	<	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
120	<	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
117	>	DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE");
118	>	DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
119	>	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
120	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", false);
121	>	DefineOptionalParameterWithDefaultValue(PrintHeatFlux, "printHeatFlux", false);
122	>	DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", false);
123	>	DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", false);
124	>	DefineOptionalParameterWithDefaultValue(OutputElectricField, "outputElectricField", false);
125	>	DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false);
126		DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
127	<
128	<	}
127	>	DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
128	>	DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
129	>	DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
130
131	<	int Globals::globalAssign( event* the_event ){
132	<
133	<	int key;
134	<	int token;
140	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
141	<	char* lhs = the_event->evt.asmt.lhs;
142	<	std::string keyword(lhs);
131	>	DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
132	>	DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
133	>	DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
134	>	DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
135
136	<	bool result;
136	>	deprecatedKeywords_.insert("nComponents");
137	>	deprecatedKeywords_.insert("nZconstraints");
138	>	deprecatedKeywords_.insert("initialConfig");
139	>	deprecatedKeywords_.insert("thermIntDistSpringConst");
140	>	deprecatedKeywords_.insert("thermIntThetaSpringConst");
141	>	deprecatedKeywords_.insert("thermIntOmegaSpringConst");
142	>	deprecatedKeywords_.insert("useSolidThermInt");
143	>	deprecatedKeywords_.insert("useLiquidThermInt");
144	>	deprecatedKeywords_.insert("minimizerMaxIter");
145	>	deprecatedKeywords_.insert("minimizerWriteFreq");
146	>	deprecatedKeywords_.insert("minimizerStepSize");
147	>	deprecatedKeywords_.insert("minimizerFTol");
148	>	deprecatedKeywords_.insert("minimizerGTol");
149	>	deprecatedKeywords_.insert("minimizerLSTol");
150	>	deprecatedKeywords_.insert("minimizerLSMaxIter");
151
146	–
147	–	ParamMap::iterator i =parameters_.find(keyword);
148	–	if (i != parameters_.end()) {
149	–	if( the_type == STRING ){
150	–	result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
151	–	if (!result ) {
152	–	sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() );
153	–	}
154	–	} else if( the_type == DOUBLE ){
155	–	result = i->second->setData(the_event->evt.asmt.rhs.dval);
156	–	if (!result )
157	–	sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() );
158	–	}
159	–	else if (the_type == INT ){
160	–	result = i->second->setData(the_event->evt.asmt.rhs.ival);
161	–	if (!result )
162	–	sprintf(the_event->err_msg,  "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() );
163	–
164	–	} else {
152
166	–	}
167	–	}
168	–
169	–	if (keyword == "nComponents" && getNComponents() > 0) {
170	–	components = new Component*[getNComponents()];
171	–	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
172	–	zConstraints = new ZconStamp*[getNZconstraints()];
173	–	}
174	–
175	–	return result;
153		}
154
155	<	int Globals::newComponent( event* the_event ){
156	<
157	<	current_component = new Component;
158	<	int index = the_event->evt.blk_index;
182	<	char err[200];
183	<
184	<	if( haveNComponents() && index < getNComponents() )
185	<	components[index] = current_component;
186	<	else{
187	<	if( haveNComponents()  ){
188	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
189	<	index );
190	<	the_event->err_msg = strdup( err );
191	<	return 0;
192	<	}
193	<	else{
194	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
195	<	" first component declaration." );
196	<	return 0;
197	<	}
198	<	}
199	<
200	<	return 1;
201	<	}
202	<
203	<
204	<
205	<	int Globals::componentAssign( event* the_event ){
206	<
207	<	switch( the_event->evt.asmt.asmt_type ){
208	<
209	<	case STRING:
210	<	return current_component->assignString( the_event->evt.asmt.lhs,
211	<	the_event->evt.asmt.rhs.sval,
212	<	&(the_event->err_msg));
213	<	break;
214	<
215	<	case DOUBLE:
216	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
217	<	the_event->evt.asmt.rhs.dval,
218	<	&(the_event->err_msg));
219	<	break;
220	<
221	<	case INT:
222	<	return current_component->assignInt( the_event->evt.asmt.lhs,
223	<	the_event->evt.asmt.rhs.ival,
224	<	&(the_event->err_msg));
225	<	break;
226	<
227	<	default:
228	<	the_event->err_msg = strdup( "Globals error. Invalid component"
229	<	" assignment type" );
230	<	return 0;
231	<	break;
232	<	}
233	<	return 0;
155	>	Globals::~Globals() {
156	>	MemoryUtils::deletePointers(components_);
157	>	MemoryUtils::deletePointers(zconstraints_);
158	>	MemoryUtils::deletePointers(restraints_);
159		}
160
161	<	int Globals::componentEnd( event* the_event ){
161	>	void Globals::validate() {
162	>	DataHolder::validate();
163
164	<	the_event->err_msg = current_component->checkMe();
165	<	if( the_event->err_msg != NULL ) return 0;
166	<
167	<	return 1;
168	<	}
169	<
170	<	int Globals::newZconstraint( event* the_event ){
164	>	CheckParameter(ForceField, isNotEmpty());
165	>	CheckParameter(TargetTemp, isPositive());
166	>	CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD"));
167	>	CheckParameter(Dt, isPositive());
168	>	CheckParameter(RunTime, isPositive());
169	>	CheckParameter(FinalConfig, isNotEmpty());
170	>	CheckParameter(SampleTime, isNonNegative());
171	>	CheckParameter(ResetTime, isNonNegative());
172	>	CheckParameter(StatusTime, isNonNegative());
173	>	CheckParameter(CutoffRadius, isPositive());
174	>	CheckParameter(SwitchingRadius, isNonNegative());
175	>	CheckParameter(Dielectric, isPositive());
176	>	CheckParameter(ThermalTime,  isNonNegative());
177	>	CheckParameter(TauThermostat, isPositive());
178	>	CheckParameter(TauBarostat, isPositive());
179	>	CheckParameter(ZconsTime, isPositive());
180	>	CheckParameter(ZconsTol, isPositive());
181	>	CheckParameter(Seed, isPositive());
182	>	CheckParameter(ZconsGap, isPositive());
183	>	CheckParameter(ZconsFixtime, isPositive());
184	>	CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
185	>	CheckParameter(ThermodynamicIntegrationK, isPositive());
186	>	CheckParameter(ForceFieldVariant, isNotEmpty());
187	>	CheckParameter(ForceFieldFileName, isNotEmpty());
188	>	CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE"));
189	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
190	>	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
191	>	CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
192	>	CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
193	>	CheckParameter(OrthoBoxTolerance, isPositive());
194	>	CheckParameter(DampingAlpha,isNonNegative());
195	>	CheckParameter(SkinThickness, isPositive());
196	>	CheckParameter(Viscosity, isNonNegative());
197	>	CheckParameter(BeadSize, isPositive());
198	>	CheckParameter(FrozenBufferRadius, isPositive());
199	>	CheckParameter(LangevinBufferRadius, isPositive());
200	>	CheckParameter(NeighborListNeighbors, isPositive());
201	>	CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
202	>	CheckParameter(Alpha, isPositive());
203
204	<
205	<	int index = the_event->evt.blk_index;
206	<	char err[200];
207	<	current_zConstraint = new ZconStamp( index );
208	<
251	<	if( haveNZconstraints() && index < getNZconstraints() )
252	<	zConstraints[index] = current_zConstraint;
253	<	else{
254	<	if( haveNZconstraints() ){
255	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
256	<	index );
257	<	the_event->err_msg = strdup( err );
258	<	return 0;
204	>	for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
205	>	if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
206	>	std::ostringstream oss;
207	>	oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
208	>	throw OpenMDException(oss.str());
209		}
210	<	else{
211	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
262	<	" not given before"
263	<	" first zConstraint declaration." );
264	<	return 0;
265	<	}
266	<	}
210	>	}
211	>	}
212
213	<	return 1;
213	>	bool Globals::addComponent(Component* comp) {
214	>	components_.push_back(comp);
215	>	return true;
216		}
217
218	+	bool Globals::addZConsStamp(ZConsStamp* zcons) {
219	+	zconstraints_.push_back(zcons);
220	+	return true;
221	+	}
222
223	+	bool Globals::addRestraintStamp(RestraintStamp* rest) {
224	+	restraints_.push_back(rest);
225	+	return true;
226	+	}
227
228	<	int Globals::zConstraintAssign( event* the_event ){
228	>	bool Globals::addFluctuatingChargeParameters(FluctuatingChargeParameters* fqp) {
229	>	if (flucQpars_ != NULL)
230	>	delete flucQpars_;
231	>
232	>	flucQpars_ = fqp;
233	>	return true;
234	>	}
235
236	<	switch( the_event->evt.asmt.asmt_type ){
236	>	bool Globals::addRNEMDParameters(RNEMDParameters* rnemdPars) {
237	>	if (rnemdPars_ != NULL)
238	>	delete rnemdPars_;
239
240	<	case STRING:
241	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
279	<	the_event->evt.asmt.rhs.sval,
280	<	&(the_event->err_msg));
281	<	break;
282	<
283	<	case DOUBLE:
284	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
285	<	the_event->evt.asmt.rhs.dval,
286	<	&(the_event->err_msg));
287	<	break;
288	<
289	<	case INT:
290	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
291	<	the_event->evt.asmt.rhs.ival,
292	<	&(the_event->err_msg));
293	<	break;
294	<
295	<	default:
296	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
297	<	" assignment type" );
298	<	return 0;
299	<	break;
300	<	}
301	<	return 0;
240	>	rnemdPars_ = rnemdPars;
241	>	return true;
242		}
243
244	<	int Globals::zConstraintEnd( event* the_event ){
245	<
246	<	the_event->err_msg = current_zConstraint->checkMe();
247	<	if( the_event->err_msg != NULL ) return 0;
248	<
249	<	return 1;
244	>	bool Globals::addMinimizerParameters(MinimizerParameters* miniPars) {
245	>	if (minimizerPars_ != NULL)
246	>	delete minimizerPars_;
247	>
248	>	minimizerPars_ = miniPars;
249	>	return true;
250		}
251
252	<	char* Globals::checkMe( void ){
253	<
254	<
255	<	std::string err("The following required keywords are missing:\n");
256	<	short int have_err = 0;
257	<
258	<	ParamMap::iterator i;
259	<	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
260	<	if (!i->second->isOptional() && i->second->empty()) {
261	<	err +=  i->second->getKeyword() + "\n";
252	>	bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
253	>	std::string molStampName = molStamp->getName();
254	>	std::map<std::string, MoleculeStamp*>::iterator i;
255	>	bool ret = false;
256	>	i = moleculeStamps_.find(molStampName);
257	>	if (i == moleculeStamps_.end()) {
258	>	moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
259	>	ret = true;
260	>	} else {
261	>	std::ostringstream oss;
262	>	oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
263	>	throw OpenMDException(oss.str());
264		}
265	<	}
324	<
325	<	//@todo memory leak
326	<	if( have_err )
327	<	return strdup( err.c_str() );
328	<
329	<	return NULL;
330	<
331	<
265	>	return ret;
266		}
267	+
268
334	–	int Globals::globalEnd( event* the_event ){
335	–
336	–	the_event->err_msg = checkMe();
337	–	if( the_event->err_msg != NULL ) return 0;
338	–
339	–	return 1;
269		}

Comparing:
trunk/src/io/Globals.cpp (property svn:keywords), Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
branches/development/src/io/Globals.cpp (property svn:keywords), Revision 1780 by jmarr, Mon Aug 20 18:28:22 2012 UTC

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