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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 748 by chuckv, Wed Nov 16 21:37:45 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 + using namespace oopse;
56  
57   Globals::Globals(){
58  
# Line 129 | Line 130 | Globals::Globals(){
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 +
147   int Globals::globalAssign( event* the_event ){
148    char errorMessage[65535];
149    int key;
# Line 327 | 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")) ||
331 <                 isEqualIgnoreCase(std::string("NVT")) ||
332 <                 isEqualIgnoreCase(std::string("NPTi")) ||
333 <                 isEqualIgnoreCase(std::string("NPTf")) ||
334 <                 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 357 | Line 368 | char* Globals::checkMe( void ){
368    CheckParameter(ZconsTol, isPositive());
369    //CheckParameter(ZconsForcePolicy,);
370    CheckParameter(Seed, isPositive());
371 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
361 <                 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 376 | 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")) ||
383 <                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
384 <  CheckParameter(ElectrostaticScreeningMethod,
385 <                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
386 <                 isEqualIgnoreCase(std::string("DAMPED")));
387 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
388 <                 isEqualIgnoreCase(std::string("MAX")) ||
389 <                 isEqualIgnoreCase(std::string("TRADITIONAL")));
390 <  CheckParameter(SwitchingFunctionType,
391 <                 isEqualIgnoreCase(std::string("CUBIC")) ||
392 <                 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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