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#include "brains/DataStorage.hpp" |
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#include "brains/Stats.hpp" |
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#include "UseTheForce/DarkSide/simulation_interface.h" |
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namespace OpenMD{ |
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/** |
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* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp" |
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* @brief Snapshot class is a repository class for storing dynamic data during |
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* Simulation |
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* Every snapshot class will contain one DataStorage for atoms and one DataStorage |
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* Every snapshot class will contain one DataStorage for atoms and one DataStorage |
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* for rigid bodies. |
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*/ |
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class Snapshot { |
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public: |
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Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), |
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rigidbodyData(nRigidbodies), |
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currentTime_(0), |
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orthoTolerance_(1e-6), |
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orthoRhombic_(0), |
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chi_(0.0), |
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integralOfChiDt_(0.0), |
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eta_(0.0), id_(-1), |
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hasCOM_(false), hasVolume_(false), volume_(0.0) { |
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Snapshot(int nAtoms, int nRigidbodies, |
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int nCutoffGroups) : atomData(nAtoms), |
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rigidbodyData(nRigidbodies), |
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cgData(nCutoffGroups, DataStorage::dslPosition), |
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currentTime_(0), |
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orthoTolerance_(1e-6), |
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orthoRhombic_(0), |
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chi_(0.0), |
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integralOfChiDt_(0.0), |
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eta_(0.0), id_(-1), hasCOM_(false), |
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hasVolume_(false), volume_(0.0) { |
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} |
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Snapshot(int nAtoms, int nRigidbodies, int storageLayout) |
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: atomData(nAtoms, storageLayout), |
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rigidbodyData(nRigidbodies, storageLayout), |
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currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), |
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integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false), hasVolume_(false),volume_(0.0) { |
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} |
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Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups, |
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int storageLayout) : atomData(nAtoms, storageLayout), |
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rigidbodyData(nRigidbodies, storageLayout), |
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cgData(nCutoffGroups, DataStorage::dslPosition), |
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currentTime_(0), orthoTolerance_(1e-6), |
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orthoRhombic_(0), chi_(0.0), |
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integralOfChiDt_(0.0), eta_(0.0), id_(-1), |
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hasCOM_(false), hasVolume_(false), |
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volume_(0.0) { |
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} |
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/** Returns the id of this Snapshot */ |
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int getID() { |
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return id_; |
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return rigidbodyData.getSize(); |
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} |
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/** Returns the number of rigid bodies */ |
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int getNumberOfCutoffGroups() { |
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return cgData.getSize(); |
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} |
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/** Returns the H-Matrix */ |
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Mat3x3d getHmat() { |
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return hmat_; |
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/** Wrapping the vector according to periodic boundary condition*/ |
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void wrapVector(Vector3d& v); |
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/** Scaling a vector to multiples of the periodic box */ |
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Vector3d scaleVector(Vector3d &v); |
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Vector3d getCOM(); |
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Vector3d getCOMvel(); |
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Vector3d getCOMw(); |
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COMw_ = COMw; |
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hasCOM_ = true; |
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} |
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DataStorage atomData; |
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DataStorage rigidbodyData; |
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DataStorage cgData; |
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Stats statData; |
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private: |
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RealType currentTime_; |
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