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root/OpenMD/trunk/src/parallel/ForceDecomposition.hpp
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branches/development/src/parallel/ForceDecomposition.hpp (file contents), Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC vs.
trunk/src/parallel/ForceDecomposition.hpp (file contents), Revision 1896 by gezelter, Tue Jul 2 20:02:31 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42  
43   #ifndef PARALLEL_FORCEDECOMPOSITION_HPP
# Line 83 | Line 84 | namespace OpenMD {
84     *  |  endif
85     *  end
86     * collectData                        (parallel communication)
87 +   * loop over i
88 +   * | localComputation
89 +   * end
90 +   * collectSelfData                    (parallel communication)
91     *
92     * ForceDecomposition provides the interface for ForceLoop to do the
93     * communication steps and to iterate using the correct set of atoms
# Line 100 | Line 105 | namespace OpenMD {
105      virtual void collectIntermediateData() = 0;
106      virtual void distributeIntermediateData() = 0;
107      virtual void collectData() = 0;
108 +    virtual void collectSelfData() = 0;
109      virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
110      virtual potVec* getPairwisePotential() { return &pairwisePot; }
111 +    virtual potVec* getExcludedPotential() { return &excludedPot; }
112 +    virtual potVec* getExcludedSelfPotential() { return &excludedSelfPot; }
113  
114      // neighbor list routines
115      virtual bool checkNeighborList();
116 <    virtual vector<pair<int, int> >  buildNeighborList() = 0;
116 >    virtual void buildNeighborList(vector<pair<int, int> >& neighborList) = 0;
117  
118      // how to handle cutoffs:
119      void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
120      void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; }
121  
122      // group bookkeeping
123 <    virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
123 >    virtual void getGroupCutoffs(int &cg1, int &cg2, RealType &rcut, RealType &rcutsq, RealType &rlistsq) = 0;
124 >    virtual Vector3d& getGroupVelocityColumn(int atom2) = 0;
125  
126      // Group->atom bookkeeping
127 <    virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
128 <    virtual vector<int> getAtomsInGroupColumn(int cg2) = 0;
127 >    virtual vector<int>& getAtomsInGroupRow(int cg1) = 0;
128 >    virtual vector<int>& getAtomsInGroupColumn(int cg2) = 0;
129  
130      virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0;
131      virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0;
132 <    virtual RealType getMassFactorRow(int atom1) = 0;
133 <    virtual RealType getMassFactorColumn(int atom2) = 0;
132 >    virtual RealType& getMassFactorRow(int atom1) = 0;
133 >    virtual RealType& getMassFactorColumn(int atom2) = 0;
134  
135      // spatial data
136      virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
137      virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
138        
139      // atom bookkeeping
140 <    virtual int getNAtomsInRow() = 0;
141 <    virtual vector<int> getSkipsForAtom(int atom1) = 0;
142 <    virtual bool skipAtomPair(int atom1, int atom2) = 0;
140 >    virtual int& getNAtomsInRow() = 0;
141 >    virtual vector<int>& getExcludesForAtom(int atom1) = 0;
142 >    virtual bool skipAtomPair(int atom1, int atom2, int cg1, int cg2) = 0;
143 >    virtual bool excludeAtomPair(int atom1, int atom2) = 0;
144 >    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
145      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
146      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
147 <    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
147 >    virtual Vector3d& getAtomVelocityColumn(int atom2) = 0;
148  
149      // filling interaction blocks with pointers
150      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
151      virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
152  
142 –    virtual void fillSkipData(InteractionData &idat, int atom1, int atom2) = 0;
143 –    virtual void unpackSkipData(InteractionData &idat, int atom1, int atom2) = 0;
153      virtual void fillSelfData(SelfData &sdat, int atom1);
154 +
155 +    virtual void addToHeatFlux(Vector3d hf);
156 +    virtual void setHeatFlux(Vector3d hf);
157      
158    protected:
159      SimInfo* info_;  
# Line 151 | Line 163 | namespace OpenMD {
163      InteractionManager* interactionMan_;
164  
165      int storageLayout_;
166 +    bool needVelocities_;
167 +    bool usePeriodicBoundaryConditions_;
168      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
169      RealType largestRcut_;
170  
171      vector<int> idents;
172      potVec pairwisePot;
173      potVec embeddingPot;
174 +    potVec excludedPot;
175 +    potVec excludedSelfPot;
176  
177      /**
178       * The topological distance between two atomic sites is handled
# Line 168 | Line 184 | namespace OpenMD {
184       */
185      vector<vector<int> > toposForAtom;
186      vector<vector<int> > topoDist;                                      
187 <    vector<vector<int> > skipsForAtom;
187 >    vector<vector<int> > excludesForAtom;
188      vector<vector<int> > groupList_;
189      vector<RealType> massFactors;
190 +    vector<AtomType*> atypesLocal;
191  
192      vector<Vector3i> cellOffsets_;
193      Vector3i nCells_;
# Line 181 | Line 198 | namespace OpenMD {
198      RealType userCutoff_;
199      CutoffPolicy cutoffPolicy_;
200  
201 <    map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
201 >    //map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
202 >    vector<vector<RealType> > GrCut;
203 >    vector<vector<RealType> > GrCutSq;
204 >    vector<vector<RealType> > GrlistSq;
205  
206    };    
207   }

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