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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 726 by chrisfen, Fri Nov 11 15:22:11 2005 UTC vs.
Revision 765 by gezelter, Mon Nov 21 22:59:36 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 140 | Line 127 | Globals::Globals(){
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 341 | 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")) ||
345 <                 isEqualIgnoreCase(std::string("NVT")) ||
346 <                 isEqualIgnoreCase(std::string("NPTi")) ||
347 <                 isEqualIgnoreCase(std::string("NPTf")) ||
348 <                 isEqualIgnoreCase(std::string("NPTxyz")) );
345 >  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
346    CheckParameter(Dt, isPositive());
347    CheckParameter(RunTime, isPositive());
348    CheckParameter(InitialConfig, isNotEmpty());
# Line 371 | Line 368 | char* Globals::checkMe( void ){
368    CheckParameter(ZconsTol, isPositive());
369    //CheckParameter(ZconsForcePolicy,);
370    CheckParameter(Seed, isPositive());
371 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
375 <                 isEqualIgnoreCase(std::string("CG")));
371 >  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
372    CheckParameter(MinimizerMaxIter, isPositive());
373    CheckParameter(MinimizerWriteFrq, isPositive());
374    CheckParameter(MinimizerStepSize, isPositive());
# Line 390 | Line 386 | char* Globals::checkMe( void ){
386    CheckParameter(ThermIntThetaSpringConst, isPositive());
387    CheckParameter(ThermIntOmegaSpringConst, isPositive());
388    CheckParameter(SurfaceTension, isPositive());
389 <  CheckParameter(ElectrostaticSummationMethod,
390 <                 isEqualIgnoreCase(std::string("NONE")) ||
391 <                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
392 <                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
397 <                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
398 <  CheckParameter(ElectrostaticScreeningMethod,
399 <                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
400 <                 isEqualIgnoreCase(std::string("DAMPED")));
401 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
402 <                 isEqualIgnoreCase(std::string("MAX")) ||
403 <                 isEqualIgnoreCase(std::string("TRADITIONAL")));
404 <  CheckParameter(SwitchingFunctionType,
405 <                 isEqualIgnoreCase(std::string("CUBIC")) ||
406 <                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
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(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
393    //CheckParameter(StatFileFormat,);    
394    //CheckParameter(MixingRule,);
395    CheckParameter(OrthoBoxTolerance, isPositive());  

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