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Commit 84c9bcdb authored by peastman's avatar peastman
Browse files

Cleanup and simplification to reference AMOEBA multipole force

parent f816d961
...@@ -1361,8 +1361,6 @@ private: ...@@ -1361,8 +1361,6 @@ private:
std::vector<RealOpenMM> _phid; std::vector<RealOpenMM> _phid;
std::vector<RealOpenMM> _phip; std::vector<RealOpenMM> _phip;
std::vector<RealOpenMM> _phidp; std::vector<RealOpenMM> _phidp;
std::vector<int> _pmeAtomRange;
std::vector<int2> _pmeAtomGridIndex;
std::vector<RealOpenMM4> _pmeBsplineTheta; std::vector<RealOpenMM4> _pmeBsplineTheta;
std::vector<RealOpenMM4> _pmeBsplineDtheta; std::vector<RealOpenMM4> _pmeBsplineDtheta;
...@@ -1439,31 +1437,6 @@ private: ...@@ -1439,31 +1437,6 @@ private:
*/ */
void computeAmoebaBsplines(const std::vector<MultipoleParticleData>& particleData); void computeAmoebaBsplines(const std::vector<MultipoleParticleData>& particleData);
/**
* For each grid point, find the range of sorted atoms associated with that point.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
void findAmoebaAtomRangeForGrid(const vector<MultipoleParticleData>& particleData);
/**
* Get grid point given grid index.
*
* @param gridIndex input grid index
* @param gridPoint output grid point
*/
void getGridPointGivenGridIndex(int gridIndex, IntVec& gridPoint) const;
/**
* Compute induced dipole grid value.
*
* @param particleGridIndices particle grid indices
* @param ix x-dimension offset value
* @param iy y-dimension offset value
* @param gridPoint grid point for which value is to be computed
*/
RealOpenMM computeFixedMultipolesGridValue(const int2& particleGridIndices, int ix, int iy, const IntVec& gridPoint) const;
/** /**
* Transform multipoles from cartesian coordinates to fractional coordinates. * Transform multipoles from cartesian coordinates to fractional coordinates.
*/ */
...@@ -1559,21 +1532,6 @@ private: ...@@ -1559,21 +1532,6 @@ private:
*/ */
void initializeInducedDipoles(std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields); void initializeInducedDipoles(std::vector<UpdateInducedDipoleFieldStruct>& updateInducedDipoleFields);
/**
* Compute induced dipole grid value.
*
* @param atomIndices indices of first and last atom contiputing to grid point value
* @param cartToFrac transformation matrix from Cartesian to fractional coordinates
* @param ix x-dimension offset value
* @param iy y-dimension offset value
* @param gridPoint grid point for which value is to be computed
* @param inputInducedDipole induced dipole value
* @param inputInducedDipolePolar induced dipole polar value
*/
t_complex computeInducedDipoleGridValue(const int2& atomIndices, const RealVec* cartToFrac, int ix, int iy, const IntVec& gridPoint,
const std::vector<RealVec>& inputInducedDipole,
const std::vector<RealVec>& inputInducedDipolePolar) const;
/** /**
* Spread induced dipoles onto grid. * Spread induced dipoles onto grid.
* *
......
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