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root/OpenMD/branches/development/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 674 by tim, Mon Oct 17 03:06:29 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 121 | Line 108 | Globals::Globals(){
108    DefineOptionalParameter(SurfaceTension, "surfaceTension");
109    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
110    DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
111 +  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
112    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
113 <  DefineOptionalParameter(StatFileFormat, "statFileFormat");    
126 <  
113 >  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
114    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
# Line 134 | Line 121 | Globals::Globals(){
121    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
122    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
123    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
124 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
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 +
147   int Globals::globalAssign( event* the_event ){
148    char errorMessage[65535];
149    int key;
# Line 338 | 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")) ||
342 <                                          isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
343 <                                          isEqualIgnoreCase(std::string("NPTxyz")) );
344 <
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 385 | Line 386 | char* Globals::checkMe( void ){
386    CheckParameter(ThermIntThetaSpringConst, isPositive());
387    CheckParameter(ThermIntOmegaSpringConst, isPositive());
388    CheckParameter(SurfaceTension, isPositive());
389 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) );
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());  
396    CheckParameter(ThermIntDistSpringConst, isPositive());
397    CheckParameter(ThermIntThetaSpringConst, isPositive());
398    CheckParameter(ThermIntOmegaSpringConst, isPositive());
399 <  CheckParameter(DampingAlpha,isPositive());
399 >  CheckParameter(DampingAlpha,isNonNegative());
400    CheckParameter(SkinThickness, isPositive());
401    
402    //@todo memory leak

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