ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/io/Globals.cpp
(Generate patch)

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 749 by tim, Wed Nov 16 23:10:02 2005 UTC vs.
Revision 906 by tim, Fri Mar 17 23:20:35 2006 UTC

# Line 45 | Line 45
45   #include <string>
46  
47   #include "io/Globals.hpp"
48 + #include "io/ParamConstraint.hpp"
49 + #include "utils/MemoryUtils.hpp"
50   #include "utils/simError.h"
49 – #ifdef IS_MPI
50 – #include "io/mpiBASS.h"
51 – #endif // is_mpi
51  
52 < #include "io/ParamConstraint.hpp"
53 <
55 < using namespace oopse;
56 <
57 < Globals::Globals(){
58 <
52 > namespace oopse {
53 > Globals::Globals() {
54    DefineParameter(ForceField, "forceField")
60 –  DefineParameter(NComponents, "nComponents")
55  
56    DefineOptionalParameter(TargetTemp, "targetTemp");
57    DefineOptionalParameter(Ensemble, "ensemble");
# Line 65 | Line 59 | Globals::Globals(){
59    DefineOptionalParameter(RunTime, "runTime");
60    DefineOptionalParameter(InitialConfig, "initialConfig");
61    DefineOptionalParameter(FinalConfig, "finalConfig");
68 –  DefineOptionalParameter(NMol, "nMol");
69 –  DefineOptionalParameter(Density, "density");
70 –  DefineOptionalParameter(Box, "box");
71 –  DefineOptionalParameter(BoxX, "boxX");
72 –  DefineOptionalParameter(BoxY, "boxY");
73 –  DefineOptionalParameter(BoxZ, "boxZ");
62    DefineOptionalParameter(SampleTime, "sampleTime");
63    DefineOptionalParameter(ResetTime, "resetTime");
64    DefineOptionalParameter(StatusTime, "statusTime");
# Line 83 | Line 71 | Globals::Globals(){
71    DefineOptionalParameter(TauThermostat, "tauThermostat");
72    DefineOptionalParameter(TauBarostat, "tauBarostat");
73    DefineOptionalParameter(ZconsTime, "zconsTime");
86 –  DefineOptionalParameter(NZconstraints, "nZconstraints");  
74    DefineOptionalParameter(ZconsTol, "zconsTol");
75    DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
76    DefineOptionalParameter(Seed, "seed");
# Line 111 | Line 98 | Globals::Globals(){
98    DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
99    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
101 <  DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
101 >  DefineOptionalParameter(HydroPropFile, "HydroPropFile");
102 >  DefineOptionalParameter(Viscosity, "viscosity");
103 >  DefineOptionalParameter(BeadSize, "beadSize");
104 >  
105    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
106    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
107    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 127 | Line 117 | Globals::Globals(){
117    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
118    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
119  
130 –  
131 – }
120  
121 < Globals::~Globals(){
122 <  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;
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 = false;
155 <
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(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(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(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 <        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) {
187 <    components = new Component*[getNComponents()];
188 <  }else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
189 <    zConstraints = new ZconStamp*[getNZconstraints()];
190 <  }
191 <  
192 <  return result;
193 < }
194 <
195 < int Globals::newComponent( event* the_event ){
196 <  
197 <  current_component = new Component;
198 <  int index = the_event->evt.blk_index;
199 <  char err[200];
200 <  
201 <  if( haveNComponents() && index < getNComponents() )
202 <    components[index] = current_component;
203 <  else{
204 <    if( haveNComponents()  ){
205 <      sprintf( err, "meta-data parsing error: %d out of nComponents range",
206 <               index );
207 <      the_event->err_msg = strdup( err );
208 <      return 0;
209 <    }
210 <    else{
211 <      the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
212 <                                  " first component declaration." );
213 <      return 0;
214 <    }
215 <  }  
216 <
217 <  return 1;
218 < }
219 <
220 <
221 <
222 < int Globals::componentAssign( event* the_event ){
223 <
224 <  switch( the_event->evt.asmt.asmt_type ){
225 <    
226 <  case STRING:
227 <    return current_component->assignString( the_event->evt.asmt.lhs,
228 <                                            the_event->evt.asmt.rhs.sval,
229 <                                            &(the_event->err_msg));
230 <    break;
231 <    
232 <  case DOUBLE:
233 <    return current_component->assignDouble( the_event->evt.asmt.lhs,
234 <                                            the_event->evt.asmt.rhs.dval,
235 <                                            &(the_event->err_msg));
236 <    break;
237 <    
238 <  case INT:
239 <    return current_component->assignInt( the_event->evt.asmt.lhs,
240 <                                         the_event->evt.asmt.rhs.ival,
241 <                                         &(the_event->err_msg));
242 <    break;
243 <    
244 <  default:
245 <    the_event->err_msg = strdup( "Globals error. Invalid component"
246 <                                 " assignment type" );
247 <    return 0;
248 <    break;
249 <  }
250 <  return 0;
251 < }
252 <
253 < int Globals::componentEnd( event* the_event ){
254 <
255 <  the_event->err_msg = current_component->checkMe();
256 <  if( the_event->err_msg != NULL ) return 0;
257 <
258 <  return 1;
259 < }
260 <
261 < int Globals::newZconstraint( event* the_event ){
262 <  
263 <
264 <  int index = the_event->evt.blk_index;
265 <  char err[200];
266 <  current_zConstraint = new ZconStamp( index );
267 <  
268 <  if( haveNZconstraints() && index < getNZconstraints() )
269 <    zConstraints[index] = current_zConstraint;
270 <  else{
271 <    if( haveNZconstraints() ){
272 <      sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
273 <               index );
274 <      the_event->err_msg = strdup( err );
275 <      return 0;
276 <    }
277 <    else{
278 <      the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
279 <                                  " not given before"
280 <                                  " first zConstraint declaration." );
281 <      return 0;
282 <    }
283 <  }  
284 <
285 <  return 1;
286 < }
287 <
288 <
289 <
290 < int Globals::zConstraintAssign( event* the_event ){
291 <
292 <  switch( the_event->evt.asmt.asmt_type ){
121 >    deprecatedKeywords_.insert("nComponents");
122 >    deprecatedKeywords_.insert("nZconstraints");
123      
294 –  case STRING:
295 –    return current_zConstraint->assignString( the_event->evt.asmt.lhs,
296 –                                              the_event->evt.asmt.rhs.sval,
297 –                                              &(the_event->err_msg));
298 –    break;
299 –    
300 –  case DOUBLE:
301 –    return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
302 –                                              the_event->evt.asmt.rhs.dval,
303 –                                              &(the_event->err_msg));
304 –    break;
305 –    
306 –  case INT:
307 –    return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
308 –                                           the_event->evt.asmt.rhs.ival,
309 –                                           &(the_event->err_msg));
310 –    break;
311 –    
312 –  default:
313 –    the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
314 –                                 " assignment type" );
315 –    return 0;
316 –    break;
317 –  }
318 –  return 0;
124   }
125  
126 < int Globals::zConstraintEnd( event* the_event ){
127 <
128 <  the_event->err_msg = current_zConstraint->checkMe();
324 <  if( the_event->err_msg != NULL ) return 0;
325 <
326 <  return 1;
126 > Globals::~Globals() {
127 >    MemoryUtils::deletePointers(components_);
128 >    MemoryUtils::deletePointers(zconstraints_);
129   }
130  
131 < char* Globals::checkMe( void ){
131 > void Globals::validate() {
132 >  DataHolder::validate();
133  
331 –
332 –  std::string err("The following required keywords are missing:\n");
333 –  short int have_err = 0;
334 –
335 –  ParamMap::iterator i;
336 –  for (i = parameters_.begin(); i != parameters_.end(); ++i) {
337 –    if (!i->second->isOptional() && i->second->empty()) {
338 –        err +=  i->second->getKeyword() + "\n";
339 –    }
340 –  }
341 –
134    CheckParameter(ForceField, isNotEmpty());
343 –  CheckParameter(NComponents,isPositive());
135    CheckParameter(TargetTemp, isPositive());
136 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
346 <                 isEqualIgnoreCase(std::string("NVT")) ||
347 <                 isEqualIgnoreCase(std::string("NPTi")) ||
348 <                 isEqualIgnoreCase(std::string("NPTf")) ||
349 <                 isEqualIgnoreCase(std::string("NPTxyz")) );
136 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
137    CheckParameter(Dt, isPositive());
138    CheckParameter(RunTime, isPositive());
139    CheckParameter(InitialConfig, isNotEmpty());
140    CheckParameter(FinalConfig, isNotEmpty());
354 –  CheckParameter(NMol, isPositive());
355 –  CheckParameter(Density, isPositive());
356 –  CheckParameter(Box, isPositive());
357 –  CheckParameter(BoxX, isPositive());
358 –  CheckParameter(BoxY, isPositive());
359 –  CheckParameter(BoxZ, isPositive());
141    CheckParameter(SampleTime, isNonNegative());
142    CheckParameter(ResetTime, isNonNegative());
143    CheckParameter(StatusTime, isNonNegative());
# Line 368 | Line 149 | char* Globals::checkMe( void ){
149    CheckParameter(TauThermostat, isPositive());
150    CheckParameter(TauBarostat, isPositive());
151    CheckParameter(ZconsTime, isPositive());
371 –  CheckParameter(NZconstraints, isPositive());  
152    CheckParameter(ZconsTol, isPositive());
373 –  //CheckParameter(ZconsForcePolicy,);
153    CheckParameter(Seed, isPositive());
154 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
376 <                 isEqualIgnoreCase(std::string("CG")));
154 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
155    CheckParameter(MinimizerMaxIter, isPositive());
156    CheckParameter(MinimizerWriteFrq, isPositive());
157    CheckParameter(MinimizerStepSize, isPositive());
# Line 391 | Line 169 | char* Globals::checkMe( void ){
169    CheckParameter(ThermIntThetaSpringConst, isPositive());
170    CheckParameter(ThermIntOmegaSpringConst, isPositive());
171    CheckParameter(SurfaceTension, isPositive());
172 <  CheckParameter(ElectrostaticSummationMethod,
173 <                 isEqualIgnoreCase(std::string("NONE")) ||
174 <                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
175 <                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
398 <                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
399 <  CheckParameter(ElectrostaticScreeningMethod,
400 <                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
401 <                 isEqualIgnoreCase(std::string("DAMPED")));
402 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
403 <                 isEqualIgnoreCase(std::string("MAX")) ||
404 <                 isEqualIgnoreCase(std::string("TRADITIONAL")));
405 <  CheckParameter(SwitchingFunctionType,
406 <                 isEqualIgnoreCase(std::string("CUBIC")) ||
407 <                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
172 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
173 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
174 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
175 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
176    //CheckParameter(StatFileFormat,);    
409 –  //CheckParameter(MixingRule,);
177    CheckParameter(OrthoBoxTolerance, isPositive());  
178    CheckParameter(ThermIntDistSpringConst, isPositive());
179    CheckParameter(ThermIntThetaSpringConst, isPositive());
180    CheckParameter(ThermIntOmegaSpringConst, isPositive());
181    CheckParameter(DampingAlpha,isNonNegative());
182    CheckParameter(SkinThickness, isPositive());
183 <  
184 <  //@todo memory leak
185 <  if( have_err )
186 <    return strdup( err.c_str() );
187 <  
188 <  return NULL;
183 >  CheckParameter(Viscosity,isNonNegative());
184 >  CheckParameter(BeadSize,isPositive());
185 >  for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
186 >    if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
187 >        std::ostringstream oss;
188 >        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
189 >        throw OOPSEException(oss.str());          
190 >    }
191 >  }
192 > }
193 >    
194 > bool Globals::addComponent(Component* comp) {
195 >    components_.push_back(comp);
196 >    return true;
197 > }
198  
199 + bool Globals::addZConsStamp(ZConsStamp* zcons) {
200 +    zconstraints_.push_back(zcons);
201 +    return true;
202 + }
203  
204 + bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
205 +    std::string molStampName = molStamp->getName();
206 +    std::map<std::string, MoleculeStamp*>::iterator i;
207 +    bool ret = false;
208 +    i = moleculeStamps_.find(molStampName);
209 +    if (i == moleculeStamps_.end()) {
210 +        moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
211 +        ret = true;
212 +    } else {
213 +        std::ostringstream oss;
214 +        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
215 +        throw OOPSEException(oss.str());  
216 +    }
217 +    return ret;
218   }
219 +
220  
426 – int Globals::globalEnd( event* the_event ){
427 –  
428 –  the_event->err_msg = checkMe();
429 –  if( the_event->err_msg != NULL ) return 0;
430 –
431 –  return 1;
221   }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines