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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 716 by chrisfen, Thu Nov 3 23:12:27 2005 UTC vs.
Revision 749 by tim, Wed Nov 16 23:10:02 2005 UTC

# Line 52 | Line 52
52  
53   #include "io/ParamConstraint.hpp"
54  
55 < #define DefineParameter(NAME,KEYWORD)                              \
56 <  NAME.setKeyword(KEYWORD);                  \
57 <  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
55 > using namespace oopse;
56  
59 – #define DefineOptionalParameter(NAME,KEYWORD)                              \
60 –  NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
61 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
62 –
63 – #define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
64 –  NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
65 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
66 –
67 – #define CheckParameter(NAME, CONSTRAINT)                              \
68 –  if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} }                
69 –
57   Globals::Globals(){
58  
59    DefineParameter(ForceField, "forceField")
# Line 123 | Line 110 | Globals::Globals(){
110    DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
111    DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
112    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
113 <  
113 >  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
114    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
# Line 136 | Line 123 | Globals::Globals(){
123    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
124    DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
125    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
126 +  DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
127    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
128    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
129  
130 +  
131 + }
132 +
133 + Globals::~Globals(){
134 +  int i;
135 +  if( components != NULL ){
136 +    for( i=0; i< getNComponents(); i++ ) delete components[i];
137 +    delete[] components;
138 +  }
139 +  
140 +  if( zConstraints != NULL ){
141 +    for( i=0; i< getNZconstraints(); i++ ) delete zConstraints[i];
142 +    delete[] zConstraints;
143 +  }
144    
145   }
146  
# Line 340 | Line 342 | char* Globals::checkMe( void ){
342    CheckParameter(ForceField, isNotEmpty());
343    CheckParameter(NComponents,isPositive());
344    CheckParameter(TargetTemp, isPositive());
345 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
346 <                                          isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
347 <                                          isEqualIgnoreCase(std::string("NPTxyz")) );
345 >  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
346 >                 isEqualIgnoreCase(std::string("NVT")) ||
347 >                 isEqualIgnoreCase(std::string("NPTi")) ||
348 >                 isEqualIgnoreCase(std::string("NPTf")) ||
349 >                 isEqualIgnoreCase(std::string("NPTxyz")) );
350    CheckParameter(Dt, isPositive());
351    CheckParameter(RunTime, isPositive());
352    CheckParameter(InitialConfig, isNotEmpty());
# Line 368 | Line 372 | char* Globals::checkMe( void ){
372    CheckParameter(ZconsTol, isPositive());
373    //CheckParameter(ZconsForcePolicy,);
374    CheckParameter(Seed, isPositive());
375 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
375 >  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
376 >                 isEqualIgnoreCase(std::string("CG")));
377    CheckParameter(MinimizerMaxIter, isPositive());
378    CheckParameter(MinimizerWriteFrq, isPositive());
379    CheckParameter(MinimizerStepSize, isPositive());
# Line 386 | Line 391 | char* Globals::checkMe( void ){
391    CheckParameter(ThermIntThetaSpringConst, isPositive());
392    CheckParameter(ThermIntOmegaSpringConst, isPositive());
393    CheckParameter(SurfaceTension, isPositive());
394 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE"))  || isEqualIgnoreCase(std::string("REACTION_FIELD")));
395 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED")));
396 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
394 >  CheckParameter(ElectrostaticSummationMethod,
395 >                 isEqualIgnoreCase(std::string("NONE")) ||
396 >                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
397 >                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
398 >                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
399 >  CheckParameter(ElectrostaticScreeningMethod,
400 >                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
401 >                 isEqualIgnoreCase(std::string("DAMPED")));
402 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
403 >                 isEqualIgnoreCase(std::string("MAX")) ||
404 >                 isEqualIgnoreCase(std::string("TRADITIONAL")));
405 >  CheckParameter(SwitchingFunctionType,
406 >                 isEqualIgnoreCase(std::string("CUBIC")) ||
407 >                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
408    //CheckParameter(StatFileFormat,);    
409    //CheckParameter(MixingRule,);
410    CheckParameter(OrthoBoxTolerance, isPositive());  

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