--- trunk/src/io/Globals.cpp	2005/11/02 20:36:25	710
+++ trunk/src/io/Globals.cpp	2005/11/21 22:59:36	765
@@ -52,21 +52,8 @@
 
 #include "io/ParamConstraint.hpp"
 
-#define DefineParameter(NAME,KEYWORD)                              \
-  NAME.setKeyword(KEYWORD);                  \
-  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
+using namespace oopse;
 
-#define DefineOptionalParameter(NAME,KEYWORD)                              \
-  NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
-  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
-
-#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
-  NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
-  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
-
-#define CheckParameter(NAME, CONSTRAINT)                              \
-  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();} }                 
-
 Globals::Globals(){
  
   DefineParameter(ForceField, "forceField")
@@ -121,9 +108,9 @@ Globals::Globals(){
   DefineOptionalParameter(SurfaceTension, "surfaceTension");
   DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
   DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
-  DefineOptionalParameter(ScreeningMethod, "screeningMethod");
+  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
   DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
-  
+  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
   DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
   DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
   DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
@@ -134,14 +121,29 @@ Globals::Globals(){
   DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
   DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
   DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
-  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
+  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
   DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
+  DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
   DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
   DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
 
   
 }
 
+Globals::~Globals(){
+  int i;
+  if( components != NULL ){
+    for( i=0; i< getNComponents(); i++ ) delete components[i];
+    delete[] components;
+  }
+  
+  if( zConstraints != NULL ){
+    for( i=0; i< getNZconstraints(); i++ ) delete zConstraints[i];
+    delete[] zConstraints;
+  }
+  
+}
+
 int Globals::globalAssign( event* the_event ){
   char errorMessage[65535]; 
   int key;
@@ -340,9 +342,7 @@ char* Globals::checkMe( void ){
   CheckParameter(ForceField, isNotEmpty());
   CheckParameter(NComponents,isPositive()); 
   CheckParameter(TargetTemp, isPositive());
-  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
-                                          isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| 
-                                          isEqualIgnoreCase(std::string("NPTxyz")) );
+  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) );
   CheckParameter(Dt, isPositive());
   CheckParameter(RunTime, isPositive());
   CheckParameter(InitialConfig, isNotEmpty());
@@ -386,16 +386,17 @@ char* Globals::checkMe( void ){
   CheckParameter(ThermIntThetaSpringConst, isPositive());
   CheckParameter(ThermIntOmegaSpringConst, isPositive());
   CheckParameter(SurfaceTension, isPositive());
-  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE"))  || isEqualIgnoreCase(std::string("REACTION_FIELD")));
-  CheckParameter(ScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); 
+  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD")));
+  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); 
   CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
+  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
   //CheckParameter(StatFileFormat,);     
   //CheckParameter(MixingRule,);
   CheckParameter(OrthoBoxTolerance, isPositive());  
   CheckParameter(ThermIntDistSpringConst, isPositive());
   CheckParameter(ThermIntThetaSpringConst, isPositive());
   CheckParameter(ThermIntOmegaSpringConst, isPositive());
-  CheckParameter(DampingAlpha,isPositive());
+  CheckParameter(DampingAlpha,isNonNegative());
   CheckParameter(SkinThickness, isPositive());
   
   //@todo memory leak