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

Comparing branches/development/src/integrators/NVE.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1737 by jmichalk, Tue Jun 5 17:54:42 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 100 | Line 101 | namespace OpenMD {
101  
102            ji += (dt2  * PhysicalConstants::energyConvert) * Tb;
103  
104 <          rotAlgo->rotate(integrableObject, ji, dt);
104 >          rotAlgo_->rotate(integrableObject, ji, dt);
105  
106            integrableObject->setJ(ji);
107          }
# Line 108 | Line 109 | namespace OpenMD {
109              
110        }
111      } //end for(mol = info_->beginMolecule(i))
112 <    
113 <    rattle->constraintA();
113 <    
112 >    flucQ_->moveA();
113 >    rattle_->constraintA();    
114    }    
115  
116    void NVE::moveB(){
# Line 156 | Line 156 | namespace OpenMD {
156        }
157      } //end for(mol = info_->beginMolecule(i))
158    
159 <
160 <    rattle->constraintB();
161 <
159 >    flucQ_->moveB();
160 >    rattle_->constraintB();
161    }
162  
163  
164    RealType NVE::calcConservedQuantity() {
165 <    return thermo.getTotalE() ;
165 >    return thermo.getTotalE();
166    }
167  
168   } //end namespace OpenMD

Diff Legend

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