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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 748 by chuckv, Wed Nov 16 21:37:45 2005 UTC vs.
Revision 849 by chrisfen, Thu Jan 12 04:13:46 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 <
56 < Globals::Globals(){
57 <
52 > namespace oopse {
53 > Globals::Globals() {
54    DefineParameter(ForceField, "forceField")
59 –  DefineParameter(NComponents, "nComponents")
55  
56    DefineOptionalParameter(TargetTemp, "targetTemp");
57    DefineOptionalParameter(Ensemble, "ensemble");
# Line 64 | Line 59 | Globals::Globals(){
59    DefineOptionalParameter(RunTime, "runTime");
60    DefineOptionalParameter(InitialConfig, "initialConfig");
61    DefineOptionalParameter(FinalConfig, "finalConfig");
67 –  DefineOptionalParameter(NMol, "nMol");
68 –  DefineOptionalParameter(Density, "density");
69 –  DefineOptionalParameter(Box, "box");
70 –  DefineOptionalParameter(BoxX, "boxX");
71 –  DefineOptionalParameter(BoxY, "boxY");
72 –  DefineOptionalParameter(BoxZ, "boxZ");
62    DefineOptionalParameter(SampleTime, "sampleTime");
63    DefineOptionalParameter(ResetTime, "resetTime");
64    DefineOptionalParameter(StatusTime, "statusTime");
# Line 82 | Line 71 | Globals::Globals(){
71    DefineOptionalParameter(TauThermostat, "tauThermostat");
72    DefineOptionalParameter(TauBarostat, "tauBarostat");
73    DefineOptionalParameter(ZconsTime, "zconsTime");
85 –  DefineOptionalParameter(NZconstraints, "nZconstraints");  
74    DefineOptionalParameter(ZconsTol, "zconsTol");
75    DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy");
76    DefineOptionalParameter(Seed, "seed");
# Line 125 | Line 113 | Globals::Globals(){
113    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
114    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
115    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
128 –
129 –  
130 – }
131 –
132 – int Globals::globalAssign( event* the_event ){
133 –  char errorMessage[65535];
134 –  int key;
135 –  interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
136 –  char* lhs = the_event->evt.asmt.lhs;
137 –  std::string keyword(lhs);
138 –
139 –  bool result = false;
140 –
141 –  /**@todo fix memory leak */  
142 –  ParamMap::iterator i =parameters_.find(keyword);
143 –  if (i != parameters_.end()) {
144 –    if( the_type == STRING ){
145 –       result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval));
146 –       if (!result ) {
147 –            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);
148 –            the_event->err_msg = strdup(errorMessage);
149 –       }
150 –    } else if( the_type == DOUBLE ){
151 –      result = i->second->setData(the_event->evt.asmt.rhs.dval);
152 –       if (!result )
153 –         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 );
154 –       the_event->err_msg = strdup(errorMessage);
155 –    }      
156 –    else if (the_type == INT ){
157 –      result = i->second->setData(the_event->evt.asmt.rhs.ival);
158 –       if (!result )
159 –         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 );
160 –       the_event->err_msg = strdup(errorMessage);
161 –      
162 –    } else {
163 –        sprintf(errorMessage,  "Internal error of parser\n");
164 –        the_event->err_msg = strdup(errorMessage);
165 –    }
166 –  } else {
167 –    sprintf(errorMessage,  "%s is an unrecognized keyword\n", keyword.c_str() );
168 –    the_event->err_msg = strdup(errorMessage);
169 –  }
170 –
171 –  if (keyword == "nComponents" && getNComponents() > 0) {
172 –    components = new Component*[getNComponents()];
173 –  }else if (keyword == "nZconstraints" && getNZconstraints() > 0) {
174 –    zConstraints = new ZconStamp*[getNZconstraints()];
175 –  }
176 –  
177 –  return result;
178 – }
179 –
180 – int Globals::newComponent( event* the_event ){
181 –  
182 –  current_component = new Component;
183 –  int index = the_event->evt.blk_index;
184 –  char err[200];
185 –  
186 –  if( haveNComponents() && index < getNComponents() )
187 –    components[index] = current_component;
188 –  else{
189 –    if( haveNComponents()  ){
190 –      sprintf( err, "meta-data parsing error: %d out of nComponents range",
191 –               index );
192 –      the_event->err_msg = strdup( err );
193 –      return 0;
194 –    }
195 –    else{
196 –      the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
197 –                                  " first component declaration." );
198 –      return 0;
199 –    }
200 –  }  
201 –
202 –  return 1;
203 – }
204 –
205 –
206 –
207 – int Globals::componentAssign( event* the_event ){
208 –
209 –  switch( the_event->evt.asmt.asmt_type ){
210 –    
211 –  case STRING:
212 –    return current_component->assignString( the_event->evt.asmt.lhs,
213 –                                            the_event->evt.asmt.rhs.sval,
214 –                                            &(the_event->err_msg));
215 –    break;
216 –    
217 –  case DOUBLE:
218 –    return current_component->assignDouble( the_event->evt.asmt.lhs,
219 –                                            the_event->evt.asmt.rhs.dval,
220 –                                            &(the_event->err_msg));
221 –    break;
222 –    
223 –  case INT:
224 –    return current_component->assignInt( the_event->evt.asmt.lhs,
225 –                                         the_event->evt.asmt.rhs.ival,
226 –                                         &(the_event->err_msg));
227 –    break;
228 –    
229 –  default:
230 –    the_event->err_msg = strdup( "Globals error. Invalid component"
231 –                                 " assignment type" );
232 –    return 0;
233 –    break;
234 –  }
235 –  return 0;
236 – }
237 –
238 – int Globals::componentEnd( event* the_event ){
239 –
240 –  the_event->err_msg = current_component->checkMe();
241 –  if( the_event->err_msg != NULL ) return 0;
242 –
243 –  return 1;
244 – }
245 –
246 – int Globals::newZconstraint( event* the_event ){
247 –  
116  
249 –  int index = the_event->evt.blk_index;
250 –  char err[200];
251 –  current_zConstraint = new ZconStamp( index );
252 –  
253 –  if( haveNZconstraints() && index < getNZconstraints() )
254 –    zConstraints[index] = current_zConstraint;
255 –  else{
256 –    if( haveNZconstraints() ){
257 –      sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
258 –               index );
259 –      the_event->err_msg = strdup( err );
260 –      return 0;
261 –    }
262 –    else{
263 –      the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
264 –                                  " not given before"
265 –                                  " first zConstraint declaration." );
266 –      return 0;
267 –    }
268 –  }  
117  
118 <  return 1;
119 < }
272 <
273 <
274 <
275 < int Globals::zConstraintAssign( event* the_event ){
276 <
277 <  switch( the_event->evt.asmt.asmt_type ){
118 >    deprecatedKeywords_.insert("nComponents");
119 >    deprecatedKeywords_.insert("nZconstraints");
120      
279 –  case STRING:
280 –    return current_zConstraint->assignString( the_event->evt.asmt.lhs,
281 –                                              the_event->evt.asmt.rhs.sval,
282 –                                              &(the_event->err_msg));
283 –    break;
284 –    
285 –  case DOUBLE:
286 –    return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
287 –                                              the_event->evt.asmt.rhs.dval,
288 –                                              &(the_event->err_msg));
289 –    break;
290 –    
291 –  case INT:
292 –    return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
293 –                                           the_event->evt.asmt.rhs.ival,
294 –                                           &(the_event->err_msg));
295 –    break;
296 –    
297 –  default:
298 –    the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
299 –                                 " assignment type" );
300 –    return 0;
301 –    break;
302 –  }
303 –  return 0;
121   }
122  
123 < int Globals::zConstraintEnd( event* the_event ){
124 <
125 <  the_event->err_msg = current_zConstraint->checkMe();
309 <  if( the_event->err_msg != NULL ) return 0;
310 <
311 <  return 1;
123 > Globals::~Globals() {
124 >    MemoryUtils::deletePointers(components_);
125 >    MemoryUtils::deletePointers(zconstraints_);
126   }
127  
128 < char* Globals::checkMe( void ){
128 > void Globals::validate() {
129 >  DataHolder::validate();
130  
316 –
317 –  std::string err("The following required keywords are missing:\n");
318 –  short int have_err = 0;
319 –
320 –  ParamMap::iterator i;
321 –  for (i = parameters_.begin(); i != parameters_.end(); ++i) {
322 –    if (!i->second->isOptional() && i->second->empty()) {
323 –        err +=  i->second->getKeyword() + "\n";
324 –    }
325 –  }
326 –
131    CheckParameter(ForceField, isNotEmpty());
328 –  CheckParameter(NComponents,isPositive());
132    CheckParameter(TargetTemp, isPositive());
133    CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
134 <                 isEqualIgnoreCase(std::string("NVT")) ||
134 >                 isEqualIgnoreCase(std::string("NVT")) ||
135                   isEqualIgnoreCase(std::string("NPTi")) ||
136                   isEqualIgnoreCase(std::string("NPTf")) ||
137                   isEqualIgnoreCase(std::string("NPTxyz")) );
# Line 336 | Line 139 | char* Globals::checkMe( void ){
139    CheckParameter(RunTime, isPositive());
140    CheckParameter(InitialConfig, isNotEmpty());
141    CheckParameter(FinalConfig, isNotEmpty());
339 –  CheckParameter(NMol, isPositive());
340 –  CheckParameter(Density, isPositive());
341 –  CheckParameter(Box, isPositive());
342 –  CheckParameter(BoxX, isPositive());
343 –  CheckParameter(BoxY, isPositive());
344 –  CheckParameter(BoxZ, isPositive());
142    CheckParameter(SampleTime, isNonNegative());
143    CheckParameter(ResetTime, isNonNegative());
144    CheckParameter(StatusTime, isNonNegative());
# Line 353 | Line 150 | char* Globals::checkMe( void ){
150    CheckParameter(TauThermostat, isPositive());
151    CheckParameter(TauBarostat, isPositive());
152    CheckParameter(ZconsTime, isPositive());
356 –  CheckParameter(NZconstraints, isPositive());  
153    CheckParameter(ZconsTol, isPositive());
358 –  //CheckParameter(ZconsForcePolicy,);
154    CheckParameter(Seed, isPositive());
155    CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
156                   isEqualIgnoreCase(std::string("CG")));
# Line 398 | Line 193 | char* Globals::checkMe( void ){
193    CheckParameter(ThermIntOmegaSpringConst, isPositive());
194    CheckParameter(DampingAlpha,isNonNegative());
195    CheckParameter(SkinThickness, isPositive());
401 –  
402 –  //@todo memory leak
403 –  if( have_err )
404 –    return strdup( err.c_str() );
405 –  
406 –  return NULL;
196  
197 +  for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
198 +    if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
199 +        std::ostringstream oss;
200 +        oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl;
201 +        throw OOPSEException(oss.str());          
202 +    }
203 +  }
204 + }
205 +    
206 + bool Globals::addComponent(Component* comp) {
207 +    components_.push_back(comp);
208 +    return true;
209 + }
210  
211 + bool Globals::addZConsStamp(ZConsStamp* zcons) {
212 +    zconstraints_.push_back(zcons);
213 +    return true;
214   }
215  
216 < int Globals::globalEnd( event* the_event ){
217 <  
218 <  the_event->err_msg = checkMe();
219 <  if( the_event->err_msg != NULL ) return 0;
216 > bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
217 >    std::string molStampName = molStamp->getName();
218 >    std::map<std::string, MoleculeStamp*>::iterator i;
219 >    bool ret = false;
220 >    i = moleculeStamps_.find(molStampName);
221 >    if (i == moleculeStamps_.end()) {
222 >        moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp));
223 >        ret = true;
224 >    } else {
225 >        std::ostringstream oss;
226 >        oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n";
227 >        throw OOPSEException(oss.str());  
228 >    }
229 >    return ret;
230 > }
231 >
232  
416 –  return 1;
233   }

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