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root/OpenMD/trunk/src/parallel/ForceDecomposition.hpp
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Comparing:
branches/development/src/parallel/Decomposition.hpp (file contents), Revision 1545 by gezelter, Fri Apr 8 21:25:19 2011 UTC vs.
branches/development/src/parallel/ForceDecomposition.hpp (file contents), Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC

# Line 1 | Line 1
1   /*
2 < * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2 > * Copyright (c) 2011 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
5   * non-exclusive, royalty free, license to use, modify and
# 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 PARALLEL_DECOMPOSITION_HPP
44 < #define PARALLEL_DECOMPOSITION_HPP
43 > #ifndef PARALLEL_FORCEDECOMPOSITION_HPP
44 > #define PARALLEL_FORCEDECOMPOSITION_HPP
45  
46   #include "brains/SimInfo.hpp"
47 + #include "brains/SnapshotManager.hpp"
48   #include "nonbonded/NonBondedInteraction.hpp"
49 + #include "nonbonded/Cutoffs.hpp"
50 + #include "nonbonded/InteractionManager.hpp"
51 + #include "utils/Tuple.hpp"
52  
53   using namespace std;
54   namespace OpenMD {
55    
56 +  typedef tuple3<RealType, RealType, RealType> groupCutoffs;
57 +
58    /**
59 <   * @class Decomposition
53 <   * Decomposition is an interface for passing out and collecting information
54 <   * from many processors at various stages of the main non-bonded ForceLoop.
59 >   * @class ForceDecomposition
60     *
61 +   * ForceDecomposition is an interface for passing out and collecting
62 +   * information from many processors at various stages of the main
63 +   * non-bonded ForceLoop.
64 +   *
65     * The pairwise force calculation has an outer-running loop (the "I"
66     * loop) and an inner-running loop (the "J" loop).  In parallel
67     * decompositions, these loop over different groups of atoms on
# Line 75 | 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 <   * Decomposition provides the interface for ForceLoop to do the
92 >   * ForceDecomposition provides the interface for ForceLoop to do the
93     * communication steps and to iterate using the correct set of atoms
94     * and cutoff groups.
95     */
96 <  class Decomposition {
96 >  class ForceDecomposition {
97    public:
98  
99 <    Decomposition(SimInfo* info) : info_(info) {}
100 <    virtual ~Decomposition() {}
99 >    ForceDecomposition(SimInfo* info, InteractionManager* iMan);
100 >    virtual ~ForceDecomposition() {}
101      
102      virtual void distributeInitialData() = 0;
103      virtual void distributeData() = 0;
104 +    virtual void zeroWorkArrays() = 0;
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() = 0;
115 >    virtual bool checkNeighborList();
116      virtual vector<pair<int, int> >  buildNeighborList() = 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 pair<int, int> getGroupTypes(int cg1, int cg2) = 0;
123 >    virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
124 >    virtual Vector3d getGroupVelocityColumn(int atom2) = 0;
125  
126      // Group->atom bookkeeping
127 <    virtual vector<int> getAtomsInGroupI(int cg1) = 0;
128 <    virtual vector<int> getAtomsInGroupJ(int cg2) = 0;
105 <    virtual Vector3d getAtomToGroupVectorI(int atom1, int cg1) = 0;
106 <    virtual Vector3d getAtomToGroupVectorJ(int atom2, int cg2) = 0;
107 <    virtual RealType getMfactI(int atom1) = 0;
108 <    virtual RealType getMfactJ(int atom2) = 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;
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 vector<int> getAtomList() = 0;
141 <    virtual vector<int> getSkipsForAtom(int atom1) = 0
142 <    virtual bool skipAtomPair(int atom1, int atom2) = 0;
143 <    virtual void addForceToAtomI(int atom1, Vector3d fg) = 0;
144 <    virtual void addForceToAtomJ(int atom2, Vector3d fg) = 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 Vector3d getAtomVelocityColumn(int atom2) = 0;
148  
149      // filling interaction blocks with pointers
150 <    virtual InteractionData fillInteractionData(int atom1, int atom2) = 0;
151 <    virtual InteractionData fillSkipData(int atom1, int atom2) = 0;
152 <    virtual SelfData fillSelfData(int atom1) = 0;
150 >    virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
151 >    virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
152 >
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_;  
160 <    map<pair<int, int>, int> topoDist; //< topoDist gives the
161 <                                       //topological distance between
162 <                                       //two atomic sites.  This
163 <                                       //declaration is agnostic
164 <                                       //regarding the parallel
165 <                                       //decomposition.  The two
166 <                                       //indices could be local or row
167 <                                       //& column.  It will be up to
168 <                                       //the specific decomposition
169 <                                       //method to fill this.
170 <    map<pair<int, int>, bool> exclude; //< exclude is the set of pairs
171 <                                       //to leave out of non-bonded
172 <                                       //force evaluations.  This
173 <                                       //declaration is agnostic
174 <                                       //regarding the parallel
175 <                                       //decomposition.  The two
176 <                                       //indices could be local or row
177 <                                       //& column.  It will be up to
178 <                                       //the specific decomposition
179 <                                       //method to fill this.
160 >    SnapshotManager* sman_;    
161 >    Snapshot* snap_;
162 >    ForceField* ff_;
163 >    InteractionManager* interactionMan_;
164 >
165 >    int storageLayout_;
166 >    bool needVelocities_;
167 >    RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
168 >    RealType largestRcut_;
169 >
170 >    vector<int> idents;
171 >    potVec pairwisePot;
172 >    potVec embeddingPot;
173 >    potVec excludedPot;
174 >    potVec excludedSelfPot;
175 >
176 >    /**
177 >     * The topological distance between two atomic sites is handled
178 >     * via two vector structures for speed.  These structures agnostic
179 >     * regarding the parallel decomposition.  The index for
180 >     * toposForAtom could be local or row, while the values could be
181 >     * local or column.  It will be up to the specific decomposition
182 >     * method to fill these.
183 >     */
184 >    vector<vector<int> > toposForAtom;
185 >    vector<vector<int> > topoDist;                                      
186 >    vector<vector<int> > excludesForAtom;
187 >    vector<vector<int> > groupList_;
188 >    vector<RealType> massFactors;
189 >    vector<AtomType*> atypesLocal;
190 >
191 >    vector<Vector3i> cellOffsets_;
192 >    Vector3i nCells_;
193 >    vector<vector<int> > cellList_;
194 >    vector<Vector3d> saved_CG_positions_;
195 >
196 >    bool userChoseCutoff_;
197 >    RealType userCutoff_;
198 >    CutoffPolicy cutoffPolicy_;
199 >
200 >    map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
201 >
202    };    
203   }
204   #endif

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