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#include "brains/SimInfo.hpp" |
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#include "brains/SnapshotManager.hpp" |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "nonbonded/Cutoffs.hpp" |
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#include "nonbonded/InteractionManager.hpp" |
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#include "utils/Tuple.hpp" |
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using namespace std; |
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namespace OpenMD { |
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typedef tuple3<RealType, RealType, RealType> groupCutoffs; |
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namespace OpenMD { |
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/** |
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* @class ForceDecomposition |
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// neighbor list routines |
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virtual bool checkNeighborList(); |
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virtual vector<pair<int, int> > buildNeighborList() = 0; |
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virtual void buildNeighborList(vector<int>& neighborList, vector<int>& point) = 0; |
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// how to handle cutoffs: |
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void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;} |
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void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; } |
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void setCutoffRadius(RealType rCut); |
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// group bookkeeping |
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virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0; |
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virtual Vector3d getGroupVelocityColumn(int atom2) = 0; |
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virtual Vector3d& getGroupVelocityColumn(int atom2) = 0; |
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// Group->atom bookkeeping |
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virtual vector<int> getAtomsInGroupRow(int cg1) = 0; |
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virtual vector<int> getAtomsInGroupColumn(int cg2) = 0; |
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virtual vector<int>& getAtomsInGroupRow(int cg1) = 0; |
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virtual vector<int>& getAtomsInGroupColumn(int cg2) = 0; |
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virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0; |
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virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0; |
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virtual RealType getMassFactorRow(int atom1) = 0; |
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virtual RealType getMassFactorColumn(int atom2) = 0; |
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virtual RealType& getMassFactorRow(int atom1) = 0; |
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virtual RealType& getMassFactorColumn(int atom2) = 0; |
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// spatial data |
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virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0; |
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virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0; |
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// atom bookkeeping |
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virtual int getNAtomsInRow() = 0; |
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virtual vector<int> getExcludesForAtom(int atom1) = 0; |
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virtual int& getNAtomsInRow() = 0; |
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virtual vector<int>& getExcludesForAtom(int atom1) = 0; |
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virtual bool skipAtomPair(int atom1, int atom2, int cg1, int cg2) = 0; |
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virtual bool excludeAtomPair(int atom1, int atom2) = 0; |
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virtual int getTopologicalDistance(int atom1, int atom2) = 0; |
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virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0; |
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virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0; |
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virtual Vector3d getAtomVelocityColumn(int atom2) = 0; |
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virtual Vector3d& getAtomVelocityColumn(int atom2) = 0; |
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// filling interaction blocks with pointers |
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virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0; |
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virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2, bool newAtom1 = true) = 0; |
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virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0; |
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virtual void fillSelfData(SelfData &sdat, int atom1); |
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int storageLayout_; |
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bool needVelocities_; |
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bool usePeriodicBoundaryConditions_; |
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RealType skinThickness_; /**< Verlet neighbor list skin thickness */ |
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RealType largestRcut_; |
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RealType skinThickness_; /**< Verlet neighbor list skin thickness */ |
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RealType rCut_; |
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RealType rList_; |
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RealType rListSq_; |
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vector<int> idents; |
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vector<int> regions; |
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potVec pairwisePot; |
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potVec embeddingPot; |
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potVec excludedPot; |
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Vector3i nCells_; |
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vector<vector<int> > cellList_; |
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vector<Vector3d> saved_CG_positions_; |
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bool userChoseCutoff_; |
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RealType userCutoff_; |
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CutoffPolicy cutoffPolicy_; |
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map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap; |
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}; |
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} |
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#endif |
