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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 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 765 by gezelter, Mon Nov 21 22:59:36 2005 UTC

# Line 50 | Line 50
50   #include "io/mpiBASS.h"
51   #endif // is_mpi
52  
53 + #include "io/ParamConstraint.hpp"
54  
55 < #define DefineParameter(NAME,KEYWORD)                              \
55 <  NAME.setKeyword(KEYWORD);                  \
56 <  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
55 > using namespace oopse;
56  
58 – #define DefineOptionalParameter(NAME,KEYWORD)                              \
59 –  NAME.setKeyword(KEYWORD); NAME.setOptional(true);                    \
60 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
61 –
62 – #define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE)                              \
63 –  NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE);                      \
64 –  parameters_.insert(std::make_pair(std::string(KEYWORD),  &NAME));
65 –
57   Globals::Globals(){
58  
59    DefineParameter(ForceField, "forceField")
# Line 117 | 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");    
122 <  
113 >  DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
114    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
# Line 127 | Line 118 | Globals::Globals(){
118    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
119    DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false);
120    DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false);
121 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
121 >  DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
122 >  DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
123 >  DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
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 < int Globals::globalAssign( event* the_event ){
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;
139 –  int token;
150    interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
151    char* lhs = the_event->evt.asmt.lhs;
152    std::string keyword(lhs);
153  
154 <  bool result;
154 >  bool result = false;
155  
156 <
156 >  /**@todo fix memory leak */  
157    ParamMap::iterator i =parameters_.find(keyword);
158    if (i != parameters_.end()) {
159      if( the_type == STRING ){
160         result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
161         if (!result ) {
162 <            sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() );
162 >            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);
163 >            the_event->err_msg = strdup(errorMessage);
164         }
165      } else if( the_type == DOUBLE ){
166        result = i->second->setData(the_event->evt.asmt.rhs.dval);
167         if (!result )
168 <         sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() );
168 >         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 );
169 >       the_event->err_msg = strdup(errorMessage);
170      }      
171      else if (the_type == INT ){
172        result = i->second->setData(the_event->evt.asmt.rhs.ival);
173         if (!result )
174 <         sprintf(the_event->err_msg,  "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() );
174 >         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 );
175 >       the_event->err_msg = strdup(errorMessage);
176        
177      } else {
178 <    
178 >        sprintf(errorMessage,  "Internal error of parser\n");
179 >        the_event->err_msg = strdup(errorMessage);
180      }
181 +  } else {
182 +    sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
183 +    the_event->err_msg = strdup(errorMessage);
184    }
185  
186    if (keyword == "nComponents" && getNComponents() > 0) {
# Line 322 | Line 339 | char* Globals::checkMe( void ){
339      }
340    }
341  
342 +  CheckParameter(ForceField, isNotEmpty());
343 +  CheckParameter(NComponents,isPositive());
344 +  CheckParameter(TargetTemp, isPositive());
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());
349 +  CheckParameter(FinalConfig, isNotEmpty());
350 +  CheckParameter(NMol, isPositive());
351 +  CheckParameter(Density, isPositive());
352 +  CheckParameter(Box, isPositive());
353 +  CheckParameter(BoxX, isPositive());
354 +  CheckParameter(BoxY, isPositive());
355 +  CheckParameter(BoxZ, isPositive());
356 +  CheckParameter(SampleTime, isNonNegative());
357 +  CheckParameter(ResetTime, isNonNegative());
358 +  CheckParameter(StatusTime, isNonNegative());
359 +  CheckParameter(CutoffRadius, isPositive());
360 +  CheckParameter(SwitchingRadius, isNonNegative());
361 +  CheckParameter(Dielectric, isPositive());
362 +  CheckParameter(ThermalTime,  isNonNegative());
363 +  CheckParameter(TargetPressure,  isPositive());
364 +  CheckParameter(TauThermostat, isPositive());
365 +  CheckParameter(TauBarostat, isPositive());
366 +  CheckParameter(ZconsTime, isPositive());
367 +  CheckParameter(NZconstraints, isPositive());  
368 +  CheckParameter(ZconsTol, isPositive());
369 +  //CheckParameter(ZconsForcePolicy,);
370 +  CheckParameter(Seed, isPositive());
371 +  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG")));
372 +  CheckParameter(MinimizerMaxIter, isPositive());
373 +  CheckParameter(MinimizerWriteFrq, isPositive());
374 +  CheckParameter(MinimizerStepSize, isPositive());
375 +  CheckParameter(MinimizerFTol, isPositive());
376 +  CheckParameter(MinimizerGTol, isPositive());
377 +  CheckParameter(MinimizerLSTol, isPositive());
378 +  CheckParameter(MinimizerLSMaxIter, isPositive());
379 +  CheckParameter(ZconsGap, isPositive());
380 +  CheckParameter(ZconsFixtime, isPositive());
381 +  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
382 +  CheckParameter(ThermodynamicIntegrationK, isPositive());
383 +  CheckParameter(ForceFieldVariant, isNotEmpty());
384 +  CheckParameter(ForceFieldFileName, isNotEmpty());
385 +  CheckParameter(ThermIntDistSpringConst, isPositive());
386 +  CheckParameter(ThermIntThetaSpringConst, isPositive());
387 +  CheckParameter(ThermIntOmegaSpringConst, isPositive());
388 +  CheckParameter(SurfaceTension, isPositive());
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,isNonNegative());
400 +  CheckParameter(SkinThickness, isPositive());
401 +  
402    //@todo memory leak
403    if( have_err )
404      return strdup( err.c_str() );

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