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root/OpenMD/trunk/src/integrators/LangevinDynamics.cpp
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Comparing trunk/src/integrators/LangevinDynamics.cpp (file contents):
Revision 895 by tim, Mon Mar 13 22:42:40 2006 UTC vs.
Revision 1237 by gezelter, Fri Apr 18 16:55:15 2008 UTC

# Line 53 | Line 53 | namespace oopse {
53   #include "integrators/LDForceManager.hpp"
54   namespace oopse {
55  
56 <
56 >  
57    LangevinDynamics::LangevinDynamics(SimInfo* info) : VelocityVerletIntegrator(info){
58      setForceManager(new LDForceManager(info));
59 –  }
59  
60 +    // Langevin Dynamics Force Manager needs to know about the half-time step
61 +    // size to get convergence on the friction forces:
62 +    dynamic_cast<LDForceManager*>(forceMan_)->setDt2(dt2);
63 +  }
64 +  
65    void LangevinDynamics::moveA(){
66      SimInfo::MoleculeIterator i;
67      Molecule::IntegrableObjectIterator  j;
# Line 68 | Line 72 | namespace oopse {
72      Vector3d frc;
73      Vector3d Tb;
74      Vector3d ji;
75 <    double mass;
75 >    RealType mass;
76      
77      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
78        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
# Line 122 | Line 126 | namespace oopse {
126      Vector3d frc;
127      Vector3d Tb;
128      Vector3d ji;
129 <    double mass;
129 >    RealType mass;
130      
131      for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
132        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
# Line 162 | Line 166 | namespace oopse {
166    }
167  
168  
169 <  double LangevinDynamics::calcConservedQuantity() {
169 >  RealType LangevinDynamics::calcConservedQuantity() {
170      return 0.0;
171    }
172  

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