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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 666 by chrisfen, Fri Oct 14 14:18:02 2005 UTC vs.
Revision 710 by chrisfen, Wed Nov 2 20:36:25 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)                              \
56    NAME.setKeyword(KEYWORD);                  \
# Line 63 | Line 64
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 +
70   Globals::Globals(){
71  
72    DefineParameter(ForceField, "forceField")
# Line 117 | Line 121 | Globals::Globals(){
121    DefineOptionalParameter(SurfaceTension, "surfaceTension");
122    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
123    DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
124 +  DefineOptionalParameter(ScreeningMethod, "screeningMethod");
125    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
121 –  DefineOptionalParameter(StatFileFormat, "statFileFormat");    
126    
127    DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
128    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
# Line 133 | Line 137 | Globals::Globals(){
137    DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5);
138    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
139    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
140 +  DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
141 +
142    
143   }
144  
145   int Globals::globalAssign( event* the_event ){
146 <  
146 >  char errorMessage[65535];
147    int key;
142 –  int token;
148    interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
149    char* lhs = the_event->evt.asmt.lhs;
150    std::string keyword(lhs);
151  
152 <  bool result;
152 >  bool result = false;
153  
154 <
154 >  /**@todo fix memory leak */  
155    ParamMap::iterator i =parameters_.find(keyword);
156    if (i != parameters_.end()) {
157      if( the_type == STRING ){
158         result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
159         if (!result ) {
160 <            sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() );
160 >            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);
161 >            the_event->err_msg = strdup(errorMessage);
162         }
163      } else if( the_type == DOUBLE ){
164        result = i->second->setData(the_event->evt.asmt.rhs.dval);
165         if (!result )
166 <         sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() );
166 >         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 );
167 >       the_event->err_msg = strdup(errorMessage);
168      }      
169      else if (the_type == INT ){
170        result = i->second->setData(the_event->evt.asmt.rhs.ival);
171         if (!result )
172 <         sprintf(the_event->err_msg,  "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() );
172 >         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 );
173 >       the_event->err_msg = strdup(errorMessage);
174        
175      } else {
176 <    
176 >        sprintf(errorMessage,  "Internal error of parser\n");
177 >        the_event->err_msg = strdup(errorMessage);
178      }
179 +  } else {
180 +    sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
181 +    the_event->err_msg = strdup(errorMessage);
182    }
183  
184    if (keyword == "nComponents" && getNComponents() > 0) {
# Line 325 | Line 337 | char* Globals::checkMe( void ){
337      }
338    }
339  
340 +  CheckParameter(ForceField, isNotEmpty());
341 +  CheckParameter(NComponents,isPositive());
342 +  CheckParameter(TargetTemp, isPositive());
343 +  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) ||
344 +                                          isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))||
345 +                                          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(ScreeningMethod, 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(StatFileFormat,);    
393 +  //CheckParameter(MixingRule,);
394 +  CheckParameter(OrthoBoxTolerance, isPositive());  
395 +  CheckParameter(ThermIntDistSpringConst, isPositive());
396 +  CheckParameter(ThermIntThetaSpringConst, isPositive());
397 +  CheckParameter(ThermIntOmegaSpringConst, isPositive());
398 +  CheckParameter(DampingAlpha,isPositive());
399 +  CheckParameter(SkinThickness, isPositive());
400 +  
401    //@todo memory leak
402    if( have_err )
403      return strdup( err.c_str() );

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