NAMD
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#include <CudaPmeSolverUtil.h>
Public Member Functions | |
CudaPmeRealSpaceCompute (PmeGrid pmeGrid, const int jblock, const int kblock, int deviceID, cudaStream_t stream) | |
~CudaPmeRealSpaceCompute () | |
void | copyAtoms (const int numAtoms, const CudaAtom *atoms) |
void | spreadCharge (Lattice &lattice) |
void | gatherForce (Lattice &lattice, CudaForce *force) |
void | gatherForceSetCallback (ComputePmeCUDADevice *devicePtr_in) |
void | waitGatherForceDone () |
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PmeRealSpaceCompute (PmeGrid pmeGrid, const int jblock, const int kblock, unsigned int grid=0) | |
virtual | ~PmeRealSpaceCompute () |
float * | getData () |
int | getDataSize () |
void | setGrid (unsigned int i) |
Additional Inherited Members | |
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static double | calcGridCoord (const double x, const double recip11, const int nfftx) |
static void | calcGridCoord (const double x, const double y, const double z, const double recip11, const double recip22, const double recip33, const int nfftx, const int nffty, const int nfftz, double &frx, double &fry, double &frz) |
static void | calcGridCoord (const float x, const float y, const float z, const float recip11, const float recip22, const float recip33, const int nfftx, const int nffty, const int nfftz, float &frx, float &fry, float &frz) |
static void | calcGridCoord (const float x, const float y, const float z, const int nfftx, const int nffty, const int nfftz, float &frx, float &fry, float &frz) |
static void | calcGridCoord (const double x, const double y, const double z, const int nfftx, const int nffty, const int nfftz, double &frx, double &fry, double &frz) |
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int | numAtoms |
PmeGrid | pmeGrid |
int | y0 |
int | z0 |
int | xsize |
int | ysize |
int | zsize |
int | dataSize |
float * | data |
const int | jblock |
const int | kblock |
unsigned int | multipleGridIndex |
Definition at line 112 of file CudaPmeSolverUtil.h.
CudaPmeRealSpaceCompute::CudaPmeRealSpaceCompute | ( | PmeGrid | pmeGrid, |
const int | jblock, | ||
const int | kblock, | ||
int | deviceID, | ||
cudaStream_t | stream | ||
) |
Definition at line 542 of file CudaPmeSolverUtil.C.
References cudaCheck, PmeRealSpaceCompute::data, PmeRealSpaceCompute::dataSize, NAMD_bug(), PmeRealSpaceCompute::xsize, PmeRealSpaceCompute::ysize, and PmeRealSpaceCompute::zsize.
CudaPmeRealSpaceCompute::~CudaPmeRealSpaceCompute | ( | ) |
Definition at line 567 of file CudaPmeSolverUtil.C.
References cudaCheck, and PmeRealSpaceCompute::data.
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virtual |
Implements PmeRealSpaceCompute.
Definition at line 598 of file CudaPmeSolverUtil.C.
References cudaCheck, and PmeRealSpaceCompute::numAtoms.
Implements PmeRealSpaceCompute.
Definition at line 763 of file CudaPmeSolverUtil.C.
References cudaCheck, PmeRealSpaceCompute::data, gather_force(), PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, NAMD_EVENT_START, NAMD_EVENT_STOP, PmeRealSpaceCompute::numAtoms, PmeGrid::order, PmeRealSpaceCompute::pmeGrid, PmeRealSpaceCompute::xsize, PmeRealSpaceCompute::y0, PmeGrid::yBlocks, PmeRealSpaceCompute::ysize, PmeRealSpaceCompute::z0, PmeGrid::zBlocks, and PmeRealSpaceCompute::zsize.
void CudaPmeRealSpaceCompute::gatherForceSetCallback | ( | ComputePmeCUDADevice * | devicePtr_in | ) |
Definition at line 715 of file CudaPmeSolverUtil.C.
References CcdCallBacksReset(), and cudaCheck.
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virtual |
Implements PmeRealSpaceCompute.
Definition at line 612 of file CudaPmeSolverUtil.C.
References cudaCheck, PmeRealSpaceCompute::data, PmeGrid::K1, PmeGrid::K2, PmeGrid::K3, NAMD_EVENT_START, NAMD_EVENT_STOP, PmeRealSpaceCompute::numAtoms, PmeGrid::order, PmeRealSpaceCompute::pmeGrid, spread_charge(), PmeRealSpaceCompute::xsize, PmeRealSpaceCompute::y0, PmeGrid::yBlocks, PmeRealSpaceCompute::ysize, PmeRealSpaceCompute::z0, PmeGrid::zBlocks, and PmeRealSpaceCompute::zsize.
void CudaPmeRealSpaceCompute::waitGatherForceDone | ( | ) |