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root/OpenMD/branches/development/src/integrators/LangevinHullDynamics.cpp
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Comparing branches/development/src/integrators/LangevinHullDynamics.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 54 | Line 54 | namespace OpenMD {
54   #include "integrators/LangevinHullForceManager.hpp"
55   namespace OpenMD {
56  
57 –  
57     LangevinHullDynamics::LangevinHullDynamics(SimInfo* info) : VelocityVerletIntegrator(info){
58      setForceManager(new LangevinHullForceManager(info));
59    }
# Line 101 | Line 100 | namespace OpenMD {
100  
101            ji += (dt2  * PhysicalConstants::energyConvert) * Tb;
102  
103 <          rotAlgo->rotate(integrableObject, ji, dt);
103 >          rotAlgo_->rotate(integrableObject, ji, dt);
104  
105            integrableObject->setJ(ji);
106          }
# Line 110 | Line 109 | namespace OpenMD {
109        }
110      } //end for(mol = info_->beginMolecule(i))
111      
112 <    rattle->constraintA();
112 >    flucQ_->moveA();
113 >    rattle_->constraintA();
114      
115    }    
116  
# Line 157 | Line 157 | namespace OpenMD {
157        }
158      } //end for(mol = info_->beginMolecule(i))
159    
160 <
161 <    rattle->constraintB();
162 <
160 >    flucQ_->moveB();
161 >    rattle_->constraintB();
162    }
163  
164  

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