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root/OpenMD/trunk/src/integrators/LDForceManager.cpp
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Comparing trunk/src/integrators/LDForceManager.cpp (file contents):
Revision 956 by gezelter, Tue May 16 02:06:37 2006 UTC vs.
Revision 971 by tim, Wed May 24 16:18:00 2006 UTC

# Line 123 | Line 123 | namespace oopse {
123          painCave.isFatal = 1;
124          simError();  
125        }      
126 <      std::map<std::string, HydroProp>::iterator iter = hydroPropMap.find(integrableObject->getType());
127 <      if (iter != hydroPropMap.end()) {
128 <        hydroProps_.push_back(iter->second);
129 <      } else {
130 <        sprintf( painCave.errMsg,
131 <                 "Can not find resistance tensor for atom [%s]\n", integrableObject->getType().c_str());
132 <        painCave.severity = OOPSE_ERROR;
133 <        painCave.isFatal = 1;
134 <        simError();  
126 >
127 >      for (mol = info->beginMolecule(i); mol != NULL;
128 >           mol = info->nextMolecule(i)) {
129 >        for (integrableObject = mol->beginIntegrableObject(j);
130 >             integrableObject != NULL;
131 >             integrableObject = mol->nextIntegrableObject(j)) {
132 >
133 >          std::map<std::string, HydroProp>::iterator iter = hydroPropMap.find(integrableObject->getType());
134 >          if (iter != hydroPropMap.end()) {
135 >            hydroProps_.push_back(iter->second);
136 >          } else {
137 >            sprintf( painCave.errMsg,
138 >                     "Can not find resistance tensor for atom [%s]\n", integrableObject->getType().c_str());
139 >            painCave.severity = OOPSE_ERROR;
140 >            painCave.isFatal = 1;
141 >            simError();  
142 >          }        
143 >        }
144        }
145      } else {
146  
# Line 291 | Line 300 | namespace oopse {
300          currProp.Xirrr(2,1) = tokenizer.nextTokenAsDouble();
301          currProp.Xirrr(2,2) = tokenizer.nextTokenAsDouble();
302          
303 <        SquareMatrix<double, 6> Xir;
303 >        SquareMatrix<RealType, 6> Xir;
304          Xir.setSubMatrix(0, 0, currProp.Xirtt);
305          Xir.setSubMatrix(0, 3, currProp.Xirrt);
306          Xir.setSubMatrix(3, 0, currProp.Xirtr);
# Line 317 | Line 326 | namespace oopse {
326      Mat3x3d Atrans;
327      Vector3d Tb;
328      Vector3d ji;
329 <    double mass;
329 >    RealType mass;
330      unsigned int index = 0;
331      bool doLangevinForces;
332      bool freezeMolecule;
# Line 325 | Line 334 | namespace oopse {
334      
335      fdf = 0;
336      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
337 <      
337 >
338 >      doLangevinForces = true;          
339 >      freezeMolecule = false;
340 >
341        if (sphericalBoundaryConditions_) {
342          
343          Vector3d molPos = mol->getCom();
344 <        double molRad = molPos.length();
344 >        RealType molRad = molPos.length();
345          
346          doLangevinForces = false;
335 –        freezeMolecule = false;
347          
348          if (molRad > langevinBufferRadius_) {
349            doLangevinForces = true;
# Line 413 | Line 424 | namespace oopse {
424      ForceManager::postCalculation();  
425    }
426  
427 < void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, double variance) {
427 > void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance) {
428  
429  
430 <    Vector<double, 6> Z;
431 <    Vector<double, 6> generalForce;
430 >    Vector<RealType, 6> Z;
431 >    Vector<RealType, 6> generalForce;
432  
433          
434      Z[0] = randNumGen_.randNorm(0, variance);

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