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root/OpenMD/branches/development/src/primitives/CutoffGroup.hpp
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Comparing branches/development/src/primitives/CutoffGroup.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 51 | Line 51 | namespace OpenMD {
51    class CutoffGroup {
52    public:
53      
54 <    CutoffGroup() :  snapshotMan_(NULL) {
54 >    CutoffGroup() :  snapshotMan_(NULL), globalIndex(-1), localIndex_(-1) {
55  
56        storage_ = &Snapshot::cgData;
57        haveTotalMass = false;
# Line 105 | Line 105 | namespace OpenMD {
105        Atom * atom;
106  
107        DataStorage&  data = snapshotMan_->getCurrentSnapshot()->*storage_;
108 +      int storageLayout = data.getStorageLayout();
109      
110        totalMass = getMass();
111        
# Line 117 | Line 118 | namespace OpenMD {
118          }        
119          data.position[localIndex_] /= totalMass;
120        }
121 +
122 +      if (storageLayout & DataStorage::dslVelocity) {
123 +        if (cutoffAtomList.size() == 1) {
124 +          data.velocity[localIndex_] = beginAtom(i)->getVel();
125 +        } else {
126 +          data.velocity[localIndex_] = V3Zero;
127 +          for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
128 +            data.velocity[localIndex_] += atom->getMass() * atom->getVel();
129 +          }        
130 +          data.velocity[localIndex_] /= totalMass;
131 +        }
132 +      }
133      }
134  
135  
136      Vector3d getPos() {
137        return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];      
138      }
139 +    Vector3d getVel() {
140 +      return ((snapshotMan_->getCurrentSnapshot())->*storage_).velocity[localIndex_];      
141 +    }
142      
143      int getNumAtom() {
144        return cutoffAtomList.size();

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