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root/OpenMD/trunk/src/io/Globals.cpp

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 672 by tim, Fri Oct 14 21:43:13 2005 UTC vs.
Revision 2034 by gezelter, Mon Nov 3 16:49:03 2014 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, 234107 (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	<	#include "io/ParamConstraint.hpp"
53	>	namespace OpenMD {
54	>	Globals::Globals() {
55	>
56	>	flucQpars_ = new FluctuatingChargeParameters();
57	>	rnemdPars_ = new RNEMDParameters();
58	>	minimizerPars_ = new MinimizerParameters();
59
60	<	#define DefineParameter(NAME,KEYWORD)                              \
61	<	NAME.setKeyword(KEYWORD);                  \
62	<	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
60	>	DefineParameter(ForceField, "forceField");
61	>
62	>	DefineOptionalParameter(TargetTemp, "targetTemp");
63	>	DefineOptionalParameter(Ensemble, "ensemble");
64	>	DefineOptionalParameter(Dt, "dt");
65	>	DefineOptionalParameter(RunTime, "runTime");
66	>	DefineOptionalParameter(FinalConfig, "finalConfig");
67	>	DefineOptionalParameter(SampleTime, "sampleTime");
68	>	DefineOptionalParameter(ResetTime, "resetTime");
69	>	DefineOptionalParameter(StatusTime, "statusTime");
70	>	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
71	>	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
72	>	DefineOptionalParameter(TempSet, "tempSet");
73	>	DefineOptionalParameter(ThermalTime, "thermalTime");
74	>	DefineOptionalParameter(TargetPressure, "targetPressure");
75	>	DefineOptionalParameter(TauThermostat, "tauThermostat");
76	>	DefineOptionalParameter(TauBarostat, "tauBarostat");
77	>	DefineOptionalParameter(ZconsTime, "zconsTime");
78	>	DefineOptionalParameter(ZconsTol, "zconsTol");
79	>	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
80	>	DefineOptionalParameter(Seed, "seed");
81	>	DefineOptionalParameter(ZconsGap, "zconsGap");
82	>	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
83	>	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
84	>	DefineOptionalParameter(ThermodynamicIntegrationLambda,
85	>	"thermodynamicIntegrationLambda");
86	>	DefineOptionalParameter(ThermodynamicIntegrationK,
87	>	"thermodynamicIntegrationK");
88	>	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
89	>	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
90	>	DefineOptionalParameter(DampingAlpha, "dampingAlpha");
91	>	DefineOptionalParameter(SurfaceTension, "surfaceTension");
92	>	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
93	>	DefineOptionalParameter(ElectricField, "electricField");
94	>	DefineOptionalParameter(UniformField, "uniformField");
95	>	DefineOptionalParameter(UniformGradientStrength, "uniformGradientStrength");
96	>	DefineOptionalParameter(UniformGradientDirection1, "uniformGradientDirection1");
97	>	DefineOptionalParameter(UniformGradientDirection2, "uniformGradientDirection2");
98	>	//DefineOptionalParameter(PeriodicField, "periodicField");
99	>	//DefineOptionalParameter(PeriodicFieldStrength, "periodicFieldStrength");
100	>
101
102	<	#define DefineOptionalParameter(NAME,KEYWORD)                              \
103	<	NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
104	<	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
102	>	DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
103	>	DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
104	>	DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
105	>	DefineOptionalParameter(HydroPropFile, "HydroPropFile");
106	>	DefineOptionalParameter(Viscosity, "viscosity");
107	>	DefineOptionalParameter(BeadSize, "beadSize");
108	>	DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
109	>	DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
110	>	DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
111	>	DefineOptionalParameter(UseMultipleTemperatureMethod,
112	>	"useMultipleTemperatureMethod");
113	>	DefineOptionalParameter(ElectrostaticSummationMethod,
114	>	"electrostaticSummationMethod");
115	>	DefineOptionalParameter(MTM_Ce, "MTM_Ce");
116	>	DefineOptionalParameter(MTM_G, "MTM_G");
117	>	DefineOptionalParameter(MTM_Io, "MTM_Io");
118	>	DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
119	>	DefineOptionalParameter(MTM_R, "MTM_R");
120	>	DefineOptionalParameter(Alpha, "alpha");
121	>	DefineOptionalParameter(ConstraintTime, "constraintTime");
122
63	–	#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
64	–	NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
65	–	parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
66	–
67	–	#define CheckParameter(NAME, CONSTRAINT)                              \
68	–	if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) std::cout <<"Error in parsing " << NAME.getKeyword() << " : "<< (CONSTRAINT).getConstraintDescription() << std::endl; }
69	–
70	–
71	–	Globals::Globals(){
72	–
73	–	DefineParameter(ForceField, "forceField")
74	–	DefineParameter(NComponents, "nComponents")
75	–
76	–	DefineOptionalParameter(TargetTemp, "targetTemp");
77	–	DefineOptionalParameter(Ensemble, "ensemble");
78	–	DefineOptionalParameter(Dt, "dt");
79	–	DefineOptionalParameter(RunTime, "runTime");
80	–	DefineOptionalParameter(InitialConfig, "initialConfig");
81	–	DefineOptionalParameter(FinalConfig, "finalConfig");
82	–	DefineOptionalParameter(NMol, "nMol");
83	–	DefineOptionalParameter(Density, "density");
84	–	DefineOptionalParameter(Box, "box");
85	–	DefineOptionalParameter(BoxX, "boxX");
86	–	DefineOptionalParameter(BoxY, "boxY");
87	–	DefineOptionalParameter(BoxZ, "boxZ");
88	–	DefineOptionalParameter(SampleTime, "sampleTime");
89	–	DefineOptionalParameter(ResetTime, "resetTime");
90	–	DefineOptionalParameter(StatusTime, "statusTime");
91	–	DefineOptionalParameter(CutoffRadius, "cutoffRadius");
92	–	DefineOptionalParameter(SwitchingRadius, "switchingRadius");
93	–	DefineOptionalParameter(Dielectric, "dielectric");
94	–	DefineOptionalParameter(TempSet, "tempSet");
95	–	DefineOptionalParameter(ThermalTime, "thermalTime");
96	–	DefineOptionalParameter(TargetPressure, "targetPressure");
97	–	DefineOptionalParameter(TauThermostat, "tauThermostat");
98	–	DefineOptionalParameter(TauBarostat, "tauBarostat");
99	–	DefineOptionalParameter(ZconsTime, "zconsTime");
100	–	DefineOptionalParameter(NZconstraints, "nZconstraints");
101	–	DefineOptionalParameter(ZconsTol, "zconsTol");
102	–	DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
103	–	DefineOptionalParameter(Seed, "seed");
104	–	DefineOptionalParameter(Minimizer, "minimizer");
105	–	DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter");
106	–	DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq");
107	–	DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize");
108	–	DefineOptionalParameter(MinimizerFTol, "minimizerFTol");
109	–	DefineOptionalParameter(MinimizerGTol, "minimizerGTol");
110	–	DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol");
111	–	DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter");
112	–	DefineOptionalParameter(ZconsGap, "zconsGap");
113	–	DefineOptionalParameter(ZconsFixtime, "zconsFixtime");
114	–	DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD");
115	–	DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda");
116	–	DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
117	–	DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
118	–	DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
119	–	DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
120	–	DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
121	–	DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
122	–	DefineOptionalParameter(SurfaceTension, "surfaceTension");
123	–	DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
124	–	DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
125	–	DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
126	–	DefineOptionalParameter(StatFileFormat, "statFileFormat");
123
124	<	DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
125	<	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
126	<	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
127	<	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
128	<	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);
129	<	DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
130	<	DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
131	<	DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
132	<	DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
133	<	DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
134	<	DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
135	<	DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
136	<	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
137	<
138	<	}
124	>	DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions,
125	>	"usePeriodicBoundaryConditions",
126	>	true);
127	>	DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial",
128	>	true);
129	>	DefineOptionalParameterWithDefaultValue(UseLongRangeCorrections,
130	>	"useLongRangeCorrections", true);
131	>	DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime",
132	>	false);
133	>	DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState,
134	>	"useInitialExtendedSystemState",
135	>	false);
136	>	DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance,
137	>	"orthoBoxTolerance", 1E-6);
138	>	DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod",
139	>	"SHIFTED_FORCE");
140	>	DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod,
141	>	"electrostaticScreeningMethod",
142	>	"DAMPED");
143	>	DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
144	>	DefineOptionalParameterWithDefaultValue(CompressDumpFile,
145	>	"compressDumpFile", false);
146	>	DefineOptionalParameterWithDefaultValue(PrintHeatFlux, "printHeatFlux",
147	>	false);
148	>	DefineOptionalParameterWithDefaultValue(OutputForceVector,
149	>	"outputForceVector", false);
150	>	DefineOptionalParameterWithDefaultValue(OutputParticlePotential,
151	>	"outputParticlePotential", false);
152	>	DefineOptionalParameterWithDefaultValue(OutputElectricField,
153	>	"outputElectricField", false);
154	>	DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges,
155	>	"outputFluctuatingCharges", false);
156	>	DefineOptionalParameterWithDefaultValue(OutputSitePotential,
157	>	"outputSitePotential", false);
158	>	DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness",
159	>	1.0);
160	>	DefineOptionalParameterWithDefaultValue(StatFileFormat,
161	>	"statFileFormat",
162	>	"TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");
163	>	DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions,
164	>	"useSphericalBoundaryConditions",
165	>	false);
166	>	DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole,
167	>	"accumulateBoxDipole", false);
168	>	DefineOptionalParameterWithDefaultValue(AccumulateBoxQuadrupole,
169	>	"accumulateBoxQuadrupole", false);
170	>	DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints",
171	>	false);
172	>	DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file",
173	>	"idealCrystal.in");
174	>	DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration,
175	>	"useThermodynamicIntegration",
176	>	false);
177	>	DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
178
179	<	int Globals::globalAssign( event* the_event ){
180	<
181	<	int key;
182	<	int token;
183	<	interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
184	<	char* lhs = the_event->evt.asmt.lhs;
185	<	std::string keyword(lhs);
179	>	deprecatedKeywords_.insert("nComponents");
180	>	deprecatedKeywords_.insert("nZconstraints");
181	>	deprecatedKeywords_.insert("initialConfig");
182	>	deprecatedKeywords_.insert("thermIntDistSpringConst");
183	>	deprecatedKeywords_.insert("thermIntThetaSpringConst");
184	>	deprecatedKeywords_.insert("thermIntOmegaSpringConst");
185	>	deprecatedKeywords_.insert("useSolidThermInt");
186	>	deprecatedKeywords_.insert("useLiquidThermInt");
187	>	deprecatedKeywords_.insert("minimizerMaxIter");
188	>	deprecatedKeywords_.insert("minimizerWriteFreq");
189	>	deprecatedKeywords_.insert("minimizerStepSize");
190	>	deprecatedKeywords_.insert("minimizerFTol");
191	>	deprecatedKeywords_.insert("minimizerGTol");
192	>	deprecatedKeywords_.insert("minimizerLSTol");
193	>	deprecatedKeywords_.insert("minimizerLSMaxIter");
194	>	deprecatedKeywords_.insert("electricField");
195
152	–	bool result;
153	–
154	–
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(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() );
161	–	}
162	–	} else if( the_type == DOUBLE ){
163	–	result = i->second->setData(the_event->evt.asmt.rhs.dval);
164	–	if (!result )
165	–	sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() );
166	–	}
167	–	else if (the_type == INT ){
168	–	result = i->second->setData(the_event->evt.asmt.rhs.ival);
169	–	if (!result )
170	–	sprintf(the_event->err_msg,  "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() );
171	–
172	–	} else {
196
174	–	}
197		}
198
199	<	if (keyword == "nComponents" && getNComponents() > 0) {
200	<	components = new Component*[getNComponents()];
201	<	}else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
202	<	zConstraints = new ZconStamp*[getNZconstraints()];
199	>	Globals::~Globals() {
200	>	MemoryUtils::deletePointers(components_);
201	>	MemoryUtils::deletePointers(zconstraints_);
202	>	MemoryUtils::deletePointers(restraints_);
203	>	delete flucQpars_;
204	>	delete rnemdPars_;
205	>	delete minimizerPars_;
206		}
182	–
183	–	return result;
184	–	}
207
208	<	int Globals::newComponent( event* the_event ){
209	<
188	<	current_component = new Component;
189	<	int index = the_event->evt.blk_index;
190	<	char err[200];
191	<
192	<	if( haveNComponents() && index < getNComponents() )
193	<	components[index] = current_component;
194	<	else{
195	<	if( haveNComponents()  ){
196	<	sprintf( err, "meta-data parsing error: %d out of nComponents range",
197	<	index );
198	<	the_event->err_msg = strdup( err );
199	<	return 0;
200	<	}
201	<	else{
202	<	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
203	<	" first component declaration." );
204	<	return 0;
205	<	}
206	<	}
207	<
208	<	return 1;
209	<	}
208	>	void Globals::validate() {
209	>	DataHolder::validate();
210
211	+	CheckParameter(ForceField, isNotEmpty());
212	+	CheckParameter(TargetTemp, isPositive());
213	+	CheckParameter(Ensemble, isEqualIgnoreCase("NVE") ||
214	+	isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") ||
215	+	isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") ||
216	+	isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  ||
217	+	isEqualIgnoreCase("NPA") ||
218	+	isEqualIgnoreCase("LANGEVINDYNAMICS") ||
219	+	isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") ||
220	+	isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") ||
221	+	isEqualIgnoreCase("NGT") ||
222	+	isEqualIgnoreCase("LANGEVINHULL") ||
223	+	isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD"));
224	+	CheckParameter(Dt, isPositive());
225	+	CheckParameter(RunTime, isPositive());
226	+	CheckParameter(FinalConfig, isNotEmpty());
227	+	CheckParameter(SampleTime, isNonNegative());
228	+	CheckParameter(ResetTime, isNonNegative());
229	+	CheckParameter(StatusTime, isNonNegative());
230	+	CheckParameter(CutoffRadius, isPositive());
231	+	CheckParameter(SwitchingRadius, isNonNegative());
232	+	CheckParameter(Dielectric, isPositive());
233	+	CheckParameter(ThermalTime,  isNonNegative());
234	+	CheckParameter(TauThermostat, isPositive());
235	+	CheckParameter(TauBarostat, isPositive());
236	+	CheckParameter(ZconsTime, isPositive());
237	+	CheckParameter(ZconsTol, isPositive());
238	+	CheckParameter(Seed, isPositive());
239	+	CheckParameter(ZconsGap, isPositive());
240	+	CheckParameter(ZconsFixtime, isPositive());
241	+	CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
242	+	CheckParameter(ThermodynamicIntegrationK, isPositive());
243	+	CheckParameter(ForceFieldVariant, isNotEmpty());
244	+	CheckParameter(ForceFieldFileName, isNotEmpty());
245	+	CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") ||
246	+	isEqualIgnoreCase("SWITCHED") ||
247	+	isEqualIgnoreCase("SHIFTED_POTENTIAL") ||
248	+	isEqualIgnoreCase("SHIFTED_FORCE") ||
249	+	isEqualIgnoreCase("TAYLOR_SHIFTED") ||
250	+	isEqualIgnoreCase("EWALD_FULL"));
251	+	CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") ||
252	+	isEqualIgnoreCase("MAX") ||
253	+	isEqualIgnoreCase("TRADITIONAL"));
254	+	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") ||
255	+	isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") ||
256	+	isEqualIgnoreCase("SHIFTED_POTENTIAL") ||
257	+	isEqualIgnoreCase("SHIFTED_FORCE") ||
258	+	isEqualIgnoreCase("REACTION_FIELD") ||
259	+	isEqualIgnoreCase("TAYLOR_SHIFTED"));
260	+	CheckParameter(ElectrostaticScreeningMethod,
261	+	isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
262	+	CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") ||
263	+	isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
264	+	CheckParameter(OrthoBoxTolerance, isPositive());
265	+	CheckParameter(DampingAlpha,isNonNegative());
266	+	CheckParameter(SkinThickness, isPositive());
267	+	CheckParameter(Viscosity, isNonNegative());
268	+	CheckParameter(BeadSize, isPositive());
269	+	CheckParameter(FrozenBufferRadius, isPositive());
270	+	CheckParameter(LangevinBufferRadius, isPositive());
271	+	CheckParameter(NeighborListNeighbors, isPositive());
272	+	CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") ||
273	+	isEqualIgnoreCase("AlphaShape"));
274	+	CheckParameter(Alpha, isPositive());
275	+
276	+	for(std::vector<Component*>::iterator i = components_.begin();
277	+	i != components_.end(); ++i) {
278	+	if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
279	+	std::ostringstream oss;
280	+	oss << "Globals Error: can not find molecule stamp for component "
281	+	<< (*i)->getType() << std::endl;
282	+	throw OpenMDException(oss.str());
283	+	}
284	+	}
285	+	}
286	+
287	+	bool Globals::addComponent(Component* comp) {
288	+	components_.push_back(comp);
289	+	return true;
290	+	}
291
292	+	bool Globals::addZConsStamp(ZConsStamp* zcons) {
293	+	zconstraints_.push_back(zcons);
294	+	return true;
295	+	}
296
297	<	int Globals::componentAssign( event* the_event ){
297	>	bool Globals::addRestraintStamp(RestraintStamp* rest) {
298	>	restraints_.push_back(rest);
299	>	return true;
300	>	}
301
302	<	switch( the_event->evt.asmt.asmt_type ){
302	>	bool Globals::addFluctuatingChargeParameters(FluctuatingChargeParameters* fqp) {
303	>	if (flucQpars_ != NULL)
304	>	delete flucQpars_;
305
306	<	case STRING:
307	<	return current_component->assignString( the_event->evt.asmt.lhs,
308	<	the_event->evt.asmt.rhs.sval,
309	<	&(the_event->err_msg));
310	<	break;
306	>	flucQpars_ = fqp;
307	>	return true;
308	>	}
309	>
310	>	bool Globals::addRNEMDParameters(RNEMDParameters* rnemdPars) {
311	>	if (rnemdPars_ != NULL)
312	>	delete rnemdPars_;
313
314	<	case DOUBLE:
315	<	return current_component->assignDouble( the_event->evt.asmt.lhs,
225	<	the_event->evt.asmt.rhs.dval,
226	<	&(the_event->err_msg));
227	<	break;
228	<
229	<	case INT:
230	<	return current_component->assignInt( the_event->evt.asmt.lhs,
231	<	the_event->evt.asmt.rhs.ival,
232	<	&(the_event->err_msg));
233	<	break;
234	<
235	<	default:
236	<	the_event->err_msg = strdup( "Globals error. Invalid component"
237	<	" assignment type" );
238	<	return 0;
239	<	break;
314	>	rnemdPars_ = rnemdPars;
315	>	return true;
316		}
241	–	return 0;
242	–	}
317
318	<	int Globals::componentEnd( event* the_event ){
319	<
320	<	the_event->err_msg = current_component->checkMe();
247	<	if( the_event->err_msg != NULL ) return 0;
248	<
249	<	return 1;
250	<	}
251	<
252	<	int Globals::newZconstraint( event* the_event ){
253	<
254	<
255	<	int index = the_event->evt.blk_index;
256	<	char err[200];
257	<	current_zConstraint = new ZconStamp( index );
258	<
259	<	if( haveNZconstraints() && index < getNZconstraints() )
260	<	zConstraints[index] = current_zConstraint;
261	<	else{
262	<	if( haveNZconstraints() ){
263	<	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
264	<	index );
265	<	the_event->err_msg = strdup( err );
266	<	return 0;
267	<	}
268	<	else{
269	<	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
270	<	" not given before"
271	<	" first zConstraint declaration." );
272	<	return 0;
273	<	}
274	<	}
275	<
276	<	return 1;
277	<	}
278	<
279	<
280	<
281	<	int Globals::zConstraintAssign( event* the_event ){
282	<
283	<	switch( the_event->evt.asmt.asmt_type ){
318	>	bool Globals::addMinimizerParameters(MinimizerParameters* miniPars) {
319	>	if (minimizerPars_ != NULL)
320	>	delete minimizerPars_;
321
322	<	case STRING:
323	<	return current_zConstraint->assignString( the_event->evt.asmt.lhs,
287	<	the_event->evt.asmt.rhs.sval,
288	<	&(the_event->err_msg));
289	<	break;
290	<
291	<	case DOUBLE:
292	<	return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
293	<	the_event->evt.asmt.rhs.dval,
294	<	&(the_event->err_msg));
295	<	break;
296	<
297	<	case INT:
298	<	return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
299	<	the_event->evt.asmt.rhs.ival,
300	<	&(the_event->err_msg));
301	<	break;
302	<
303	<	default:
304	<	the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
305	<	" assignment type" );
306	<	return 0;
307	<	break;
322	>	minimizerPars_ = miniPars;
323	>	return true;
324		}
309	–	return 0;
310	–	}
325
326	<	int Globals::zConstraintEnd( event* the_event ){
327	<
328	<	the_event->err_msg = current_zConstraint->checkMe();
329	<	if( the_event->err_msg != NULL ) return 0;
330	<
331	<	return 1;
332	<	}
333	<
334	<	char* Globals::checkMe( void ){
335	<
336	<
337	<	std::string err("The following required keywords are missing:\n");
338	<	short int have_err = 0;
325	<
326	<	ParamMap::iterator i;
327	<	for (i = parameters_.begin(); i != parameters_.end(); ++i) {
328	<	if (!i->second->isOptional() && i->second->empty()) {
329	<	err +=  i->second->getKeyword() + "\n";
326	>	bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
327	>	std::string molStampName = molStamp->getName();
328	>	std::map<std::string, MoleculeStamp*>::iterator i;
329	>	bool ret = false;
330	>	i = moleculeStamps_.find(molStampName);
331	>	if (i == moleculeStamps_.end()) {
332	>	moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
333	>	ret = true;
334	>	} else {
335	>	std::ostringstream oss;
336	>	oss << "Globals Error: Molecule Stamp " << molStamp->getName()
337	>	<< "appears multiple times\n";
338	>	throw OpenMDException(oss.str());
339		}
340	+	return ret;
341		}
332	–
333	–	CheckParameter(ForceField, isNotEmpty());
334	–	CheckParameter(NComponents,isPositive());
335	–	CheckParameter(TargetTemp, isPositive());
336	–	CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
337	–	isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
338	–	isEqualIgnoreCase(std::string("NPTxyz")) );
339	–
340	–	CheckParameter(Dt, isPositive());
341	–	CheckParameter(RunTime, isPositive());
342	–	CheckParameter(InitialConfig, isNotEmpty());
343	–	CheckParameter(FinalConfig, isNotEmpty());
344	–	CheckParameter(NMol, isPositive());
345	–	CheckParameter(Density, isPositive());
346	–	CheckParameter(Box, isPositive());
347	–	CheckParameter(BoxX, isPositive());
348	–	CheckParameter(BoxY, isPositive());
349	–	CheckParameter(BoxZ, isPositive());
350	–	CheckParameter(SampleTime, isNonNegative());
351	–	CheckParameter(ResetTime, isNonNegative());
352	–	CheckParameter(StatusTime, isNonNegative());
353	–	CheckParameter(CutoffRadius, isPositive());
354	–	CheckParameter(SwitchingRadius, isNonNegative());
355	–	CheckParameter(Dielectric, isPositive());
356	–	CheckParameter(ThermalTime,  isNonNegative());
357	–	CheckParameter(TargetPressure,  isPositive());
358	–	CheckParameter(TauThermostat, isPositive());
359	–	CheckParameter(TauBarostat, isPositive());
360	–	CheckParameter(ZconsTime, isPositive());
361	–	CheckParameter(NZconstraints, isPositive());
362	–	CheckParameter(ZconsTol, isPositive());
363	–	//CheckParameter(ZconsForcePolicy,);
364	–	CheckParameter(Seed, isPositive());
365	–	CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
366	–	CheckParameter(MinimizerMaxIter, isPositive());
367	–	CheckParameter(MinimizerWriteFrq, isPositive());
368	–	CheckParameter(MinimizerStepSize, isPositive());
369	–	CheckParameter(MinimizerFTol, isPositive());
370	–	CheckParameter(MinimizerGTol, isPositive());
371	–	CheckParameter(MinimizerLSTol, isPositive());
372	–	CheckParameter(MinimizerLSMaxIter, isPositive());
373	–	CheckParameter(ZconsGap, isPositive());
374	–	CheckParameter(ZconsFixtime, isPositive());
375	–	CheckParameter(ThermodynamicIntegrationLambda, isPositive());
376	–	CheckParameter(ThermodynamicIntegrationK, isPositive());
377	–	CheckParameter(ForceFieldVariant, isNotEmpty());
378	–	CheckParameter(ForceFieldFileName, isNotEmpty());
379	–	CheckParameter(ThermIntDistSpringConst, isPositive());
380	–	CheckParameter(ThermIntThetaSpringConst, isPositive());
381	–	CheckParameter(ThermIntOmegaSpringConst, isPositive());
382	–	CheckParameter(SurfaceTension, isPositive());
383	–	CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
384	–	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
385	–	//CheckParameter(StatFileFormat,);
386	–	//CheckParameter(MixingRule,);
387	–	CheckParameter(OrthoBoxTolerance, isPositive());
388	–	CheckParameter(ThermIntDistSpringConst, isPositive());
389	–	CheckParameter(ThermIntThetaSpringConst, isPositive());
390	–	CheckParameter(ThermIntOmegaSpringConst, isPositive());
391	–	CheckParameter(DampingAlpha,isPositive());
392	–	CheckParameter(SkinThickness, isPositive());
393	–
394	–	//@todo memory leak
395	–	if( have_err )
396	–	return strdup( err.c_str() );
397	–
398	–	return NULL;
399	–
400	–
342		}
402	–
403	–	int Globals::globalEnd( event* the_event ){
404	–
405	–	the_event->err_msg = checkMe();
406	–	if( the_event->err_msg != NULL ) return 0;
407	–
408	–	return 1;
409	–	}

Comparing trunk/src/io/Globals.cpp (property svn:keywords):
Revision 672 by tim, Fri Oct 14 21:43:13 2005 UTC vs.
Revision 2034 by gezelter, Mon Nov 3 16:49:03 2014 UTC

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