--- trunk/src/io/Globals.cpp	2005/10/13 22:26:47	665
+++ trunk/src/io/Globals.cpp	2005/11/16 23:10:02	749
@@ -50,19 +50,10 @@
 #include "io/mpiBASS.h"
 #endif // is_mpi
 
+#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));
-
 Globals::Globals(){
  
   DefineParameter(ForceField, "forceField")
@@ -117,9 +108,9 @@ Globals::Globals(){
   DefineOptionalParameter(SurfaceTension, "surfaceTension");
   DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
   DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
+  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
   DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
-  DefineOptionalParameter(StatFileFormat, "statFileFormat");    
-  
+  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
   DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
   DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
   DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
@@ -127,43 +118,69 @@ Globals::Globals(){
   DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
   DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
   DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
-  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
+  DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
+  DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
+  DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
+  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");    
+
   
 }
 
-int Globals::globalAssign( event* the_event ){
+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;
-  int token;
   interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
   char* lhs = the_event->evt.asmt.lhs;
   std::string keyword(lhs);
 
-  bool result;
+  bool result = false;
 
-
+  /**@todo fix memory leak */  
   ParamMap::iterator i =parameters_.find(keyword);
   if (i != parameters_.end()) {
     if( the_type == STRING ){
        result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
        if (!result ) {
-  	    sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() );
+  	    sprintf(errorMessage, "Error in parsing %s: expect %s, but get a string \"%s\".\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.sval);
+            the_event->err_msg = strdup(errorMessage);
        }
     } else if( the_type == DOUBLE ){
       result = i->second->setData(the_event->evt.asmt.rhs.dval);
        if (!result )
-         sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() );
+         sprintf(errorMessage, "Error in parsing %s: expect %s, but get a double %f.\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.dval );
+       the_event->err_msg = strdup(errorMessage);
     }      
     else if (the_type == INT ){
       result = i->second->setData(the_event->evt.asmt.rhs.ival);
        if (!result )
-         sprintf(the_event->err_msg,  "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() );
+         sprintf(errorMessage,  "Error in parsing %s: expect %s, but get an int %d.\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.ival );
+       the_event->err_msg = strdup(errorMessage);
       
     } else {
-    
+        sprintf(errorMessage,  "Internal error of parser\n");
+	the_event->err_msg = strdup(errorMessage);
     }
+  } else {
+    sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
+    the_event->err_msg = strdup(errorMessage);
   }
 
   if (keyword == "nComponents" && getNComponents() > 0) {
@@ -322,6 +339,81 @@ 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(Dt, isPositive());
+  CheckParameter(RunTime, isPositive());
+  CheckParameter(InitialConfig, isNotEmpty());
+  CheckParameter(FinalConfig, isNotEmpty());
+  CheckParameter(NMol, isPositive());
+  CheckParameter(Density, isPositive());
+  CheckParameter(Box, isPositive());
+  CheckParameter(BoxX, isPositive());
+  CheckParameter(BoxY, isPositive());
+  CheckParameter(BoxZ, isPositive());
+  CheckParameter(SampleTime, isNonNegative());
+  CheckParameter(ResetTime, isNonNegative());
+  CheckParameter(StatusTime, isNonNegative());
+  CheckParameter(CutoffRadius, isPositive());
+  CheckParameter(SwitchingRadius, isNonNegative());
+  CheckParameter(Dielectric, isPositive());
+  CheckParameter(ThermalTime,  isNonNegative());
+  CheckParameter(TargetPressure,  isPositive());
+  CheckParameter(TauThermostat, isPositive());
+  CheckParameter(TauBarostat, isPositive());
+  CheckParameter(ZconsTime, isPositive());
+  CheckParameter(NZconstraints, isPositive());  
+  CheckParameter(ZconsTol, isPositive());
+  //CheckParameter(ZconsForcePolicy,);
+  CheckParameter(Seed, isPositive());
+  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || 
+		 isEqualIgnoreCase(std::string("CG")));
+  CheckParameter(MinimizerMaxIter, isPositive());
+  CheckParameter(MinimizerWriteFrq, isPositive());
+  CheckParameter(MinimizerStepSize, isPositive());
+  CheckParameter(MinimizerFTol, isPositive());
+  CheckParameter(MinimizerGTol, isPositive());
+  CheckParameter(MinimizerLSTol, isPositive());
+  CheckParameter(MinimizerLSMaxIter, isPositive());
+  CheckParameter(ZconsGap, isPositive());
+  CheckParameter(ZconsFixtime, isPositive());
+  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
+  CheckParameter(ThermodynamicIntegrationK, isPositive());
+  CheckParameter(ForceFieldVariant, isNotEmpty());
+  CheckParameter(ForceFieldFileName, isNotEmpty());
+  CheckParameter(ThermIntDistSpringConst, isPositive());
+  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(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,isNonNegative());
+  CheckParameter(SkinThickness, isPositive());
+  
   //@todo memory leak
   if( have_err )
     return strdup( err.c_str() );