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Comparing branches/development/src/primitives/CutoffGroup.hpp (file contents):
Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC vs.
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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   #ifndef PRIMITIVES_CUTOFFGROUP_HPP
# Line 53 | Line 54 | namespace OpenMD {
54      CutoffGroup() :  snapshotMan_(NULL) {
55  
56        storage_ = &Snapshot::cgData;
56 – #ifdef IS_MPI
57 –      iStorage_ = &Snapshot::cgIData;
58 –      jStorage_ = &Snapshot::cgJData;
59 – #endif
57        haveTotalMass = false;
58        totalMass = 0.0;
59      }
# Line 112 | Line 109 | namespace OpenMD {
109        totalMass = getMass();
110        
111        if (cutoffAtomList.size() == 1) {
115 –        std::cerr << "YO!\n";
116 –        std::cerr << "atipos = " << beginAtom(i)->getPos() << "\n";
117 –        std::cerr << "lI = " << localIndex_ << "\n";
118 –
112          data.position[localIndex_] = beginAtom(i)->getPos();
120 –        std::cerr << "YOYO!\n";
113        } else {
114          data.position[localIndex_] = V3Zero;
115          for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) {
# Line 128 | Line 120 | namespace OpenMD {
120      }
121  
122  
123 <    /**
132 <     * Returns the current position of this cutoffGroup for the outer
133 <     * iteration over the cutoff groups.  For Force decomposition,
134 <     * this is the position of the cutoff groups ordered by row index.
135 <     * For serial calculations, this is just the position of the
136 <     * cutoff group.
137 <     */    
138 <    Vector3d getPosI() {
139 < #ifdef IS_MPI
140 <      return ((snapshotMan_->getCurrentSnapshot())->*iStorage_).position[iIndex_];
141 < #else
123 >    Vector3d getPos() {
124        return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];      
143 – #endif
125      }
145 –
146 –    /**
147 –     * Returns the current position of this cutoffGroup for the inner
148 –     * iteration over the cutoff groups.  For Force decomposition,
149 –     * this is the position of the cutoff groups ordered by column
150 –     * index.  For serial calculations, this is just the position of
151 –     * the cutoff group.
152 –     */    
153 –    Vector3d getPosJ() {
154 – #ifdef IS_MPI
155 –      return ((snapshotMan_->getCurrentSnapshot())->*jStorage_).position[jIndex_];
156 – #else
157 –      return ((snapshotMan_->getCurrentSnapshot())->*storage_).position[localIndex_];      
158 – #endif
159 –    }
126      
127      int getNumAtom() {
128        return cutoffAtomList.size();
# Line 196 | Line 162 | namespace OpenMD {
162      int localIndex_;
163      DataStoragePointer storage_;
164      SnapshotManager* snapshotMan_;
199 – #ifdef IS_MPI
200 –    int iIndex_;
201 –    int jIndex_;
202 –    DataStoragePointer iStorage_;
203 –    DataStoragePointer jStorage_;
204 – #endif
165  
166    };  
167   } //end namespace OpenMD

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