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#include "brains/Stats.hpp" |
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#include "UseTheForce/DarkSide/simulation_interface.h" |
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namespace oopse{ |
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/** |
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public: |
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Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies), |
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currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) { |
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currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) { |
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} |
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Snapshot(int nAtoms, int nRigidbodies, int storageLayout) |
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: atomData(nAtoms, storageLayout), rigidbodyData(nRigidbodies, storageLayout), |
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currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) { |
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currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) { |
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} |
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/** Sets the H-Matrix */ |
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void setHmat(const Mat3x3d& m); |
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double getVolume() { |
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RealType getVolume() { |
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return hmat_.determinant(); |
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} |
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/** Wrapping the vector according to periodic boundary condition*/ |
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void wrapVector(Vector3d& v); |
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Vector3d getCOM(); |
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Vector3d getCOMvel(); |
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Vector3d getCOMw(); |
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double getTime() { |
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RealType getTime() { |
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return currentTime_; |
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} |
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void increaseTime(double dt) { |
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void increaseTime(RealType dt) { |
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setTime(getTime() + dt); |
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} |
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void setTime(double time) { |
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void setTime(RealType time) { |
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currentTime_ =time; |
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//time at statData is redundant |
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statData[Stats::TIME] = currentTime_; |
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} |
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double getChi() { |
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RealType getChi() { |
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return chi_; |
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} |
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void setChi(double chi) { |
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void setChi(RealType chi) { |
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chi_ = chi; |
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} |
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double getIntegralOfChiDt() { |
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RealType getIntegralOfChiDt() { |
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return integralOfChiDt_; |
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} |
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void setIntegralOfChiDt(double integralOfChiDt) { |
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void setIntegralOfChiDt(RealType integralOfChiDt) { |
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integralOfChiDt_ = integralOfChiDt; |
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} |
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void setOrthoTolerance(RealType orthoTolerance) { |
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orthoTolerance_ = orthoTolerance; |
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} |
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Mat3x3d getEta() { |
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return eta_; |
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} |
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void setEta(const Mat3x3d& eta) { |
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eta_ = eta; |
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} |
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bool hasCOM() { |
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return hasCOM_; |
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} |
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void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) { |
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COM_ = COM; |
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COMvel_ = COMvel; |
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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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Stats statData; |
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private: |
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< |
double currentTime_; |
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RealType currentTime_; |
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Mat3x3d hmat_; |
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Mat3x3d invHmat_; |
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RealType orthoTolerance_; |
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int orthoRhombic_; |
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double chi_; |
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double integralOfChiDt_; |
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RealType chi_; |
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RealType integralOfChiDt_; |
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Mat3x3d eta_; |
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Vector3d COM_; |
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Vector3d COMvel_; |
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Vector3d COMw_; |
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bool hasCOM_; |
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int id_; /**< identification number of the snapshot */ |
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}; |
