| 65 |
|
parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); |
| 66 |
|
|
| 67 |
|
#define CheckParameter(NAME, CONSTRAINT) \ |
| 68 |
< |
if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) std::cout <<"Error in parsing " << NAME.getKeyword() << " : "<< (CONSTRAINT).getConstraintDescription() << std::endl; } |
| 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 |
– |
|
| 70 |
|
Globals::Globals(){ |
| 71 |
|
|
| 72 |
|
DefineParameter(ForceField, "forceField") |
| 122 |
|
DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
| 123 |
|
DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); |
| 124 |
|
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
| 126 |
– |
DefineOptionalParameter(StatFileFormat, "statFileFormat"); |
| 125 |
|
|
| 126 |
|
DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); |
| 127 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
| 136 |
|
DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5); |
| 137 |
|
DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); |
| 138 |
|
DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
| 139 |
+ |
DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
| 140 |
+ |
|
| 141 |
|
|
| 142 |
|
} |
| 143 |
|
|
| 144 |
|
int Globals::globalAssign( event* the_event ){ |
| 145 |
< |
|
| 145 |
> |
char errorMessage[65535]; |
| 146 |
|
int key; |
| 147 |
– |
int token; |
| 147 |
|
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
| 148 |
|
char* lhs = the_event->evt.asmt.lhs; |
| 149 |
|
std::string keyword(lhs); |
| 150 |
|
|
| 151 |
< |
bool result; |
| 151 |
> |
bool result = false; |
| 152 |
|
|
| 153 |
< |
|
| 153 |
> |
/**@todo fix memory leak */ |
| 154 |
|
ParamMap::iterator i =parameters_.find(keyword); |
| 155 |
|
if (i != parameters_.end()) { |
| 156 |
|
if( the_type == STRING ){ |
| 157 |
|
result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval)); |
| 158 |
|
if (!result ) { |
| 159 |
< |
sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a string.\n", keyword.c_str() ); |
| 159 |
> |
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); |
| 160 |
> |
the_event->err_msg = strdup(errorMessage); |
| 161 |
|
} |
| 162 |
|
} else if( the_type == DOUBLE ){ |
| 163 |
|
result = i->second->setData(the_event->evt.asmt.rhs.dval); |
| 164 |
|
if (!result ) |
| 165 |
< |
sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be a double.\n", keyword.c_str() ); |
| 165 |
> |
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 ); |
| 166 |
> |
the_event->err_msg = strdup(errorMessage); |
| 167 |
|
} |
| 168 |
|
else if (the_type == INT ){ |
| 169 |
|
result = i->second->setData(the_event->evt.asmt.rhs.ival); |
| 170 |
|
if (!result ) |
| 171 |
< |
sprintf(the_event->err_msg, "Error in parsing meta-data file!\n\t%s must be an int.\n", keyword.c_str() ); |
| 171 |
> |
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 ); |
| 172 |
> |
the_event->err_msg = strdup(errorMessage); |
| 173 |
|
|
| 174 |
|
} else { |
| 175 |
< |
|
| 175 |
> |
sprintf(errorMessage, "Internal error of parser\n"); |
| 176 |
> |
the_event->err_msg = strdup(errorMessage); |
| 177 |
|
} |
| 178 |
+ |
} else { |
| 179 |
+ |
sprintf(errorMessage, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 180 |
+ |
the_event->err_msg = strdup(errorMessage); |
| 181 |
|
} |
| 182 |
|
|
| 183 |
|
if (keyword == "nComponents" && getNComponents() > 0) { |
| 342 |
|
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || |
| 343 |
|
isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| |
| 344 |
|
isEqualIgnoreCase(std::string("NPTxyz")) ); |
| 339 |
– |
|
| 345 |
|
CheckParameter(Dt, isPositive()); |
| 346 |
|
CheckParameter(RunTime, isPositive()); |
| 347 |
|
CheckParameter(InitialConfig, isNotEmpty()); |
