NAMD
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#include <ComputeBondedCUDAKernel.h>
Classes | |
struct | BondedVirial |
Public Member Functions | |
ComputeBondedCUDAKernel (int deviceID, CudaNonbondedTables &cudaNonbondedTables) | |
~ComputeBondedCUDAKernel () | |
void | update (const int numBondsIn, const int numAnglesIn, const int numDihedralsIn, const int numImpropersIn, const int numModifiedExclusionsIn, const int numExclusionsIn, const int numCrosstermsIn, const char *h_tupleData, cudaStream_t stream) |
void | setupBondValues (int numBondValues, CudaBondValue *h_bondValues) |
void | setupAngleValues (int numAngleValues, CudaAngleValue *h_angleValues) |
void | setupDihedralValues (int numDihedralValues, CudaDihedralValue *h_dihedralValues) |
void | setupImproperValues (int numImproperValues, CudaDihedralValue *h_improperValues) |
void | setupCrosstermValues (int numCrosstermValues, CudaCrosstermValue *h_crosstermValues) |
int | getForceStride (const int atomStorageSize) |
int | getForceSize (const int atomStorageSize) |
int | getAllForceSize (const int atomStorageSize, const bool doSlow) |
void | bondedForce (const double scale14, const int atomStorageSize, const bool doEnergy, const bool doVirial, const bool doSlow, const float3 lata, const float3 latb, const float3 latc, const float cutoff2, const float r2_delta, const int r2_delta_expc, const float4 *h_xyzq, FORCE_TYPE *h_forces, double *h_energies, cudaStream_t stream) |
Static Public Member Functions | |
static int | warpAlign (const int n) |
Definition at line 54 of file ComputeBondedCUDAKernel.h.
anonymous enum |
Definition at line 58 of file ComputeBondedCUDAKernel.h.
ComputeBondedCUDAKernel::ComputeBondedCUDAKernel | ( | int | deviceID, |
CudaNonbondedTables & | cudaNonbondedTables | ||
) |
Definition at line 1826 of file ComputeBondedCUDAKernel.cu.
References ATOMIC_BINS, cudaCheck, and energies_virials_SIZE.
ComputeBondedCUDAKernel::~ComputeBondedCUDAKernel | ( | ) |
Definition at line 1868 of file ComputeBondedCUDAKernel.cu.
References cudaCheck.
void ComputeBondedCUDAKernel::bondedForce | ( | const double | scale14, |
const int | atomStorageSize, | ||
const bool | doEnergy, | ||
const bool | doVirial, | ||
const bool | doSlow, | ||
const float3 | lata, | ||
const float3 | latb, | ||
const float3 | latc, | ||
const float | cutoff2, | ||
const float | r2_delta, | ||
const int | r2_delta_expc, | ||
const float4 * | h_xyzq, | ||
FORCE_TYPE * | h_forces, | ||
double * | h_energies, | ||
cudaStream_t | stream | ||
) |
Definition at line 2023 of file ComputeBondedCUDAKernel.cu.
References ATOMIC_BINS, BONDEDFORCESKERNEL_NUM_WARP, CALL, cudaCheck, deviceCUDA, energies_virials_SIZE, getAllForceSize(), getForceSize(), getForceStride(), DeviceCUDA::getMaxNumBlocks(), stream, and WARPSIZE.
int ComputeBondedCUDAKernel::getAllForceSize | ( | const int | atomStorageSize, |
const bool | doSlow | ||
) |
Definition at line 2003 of file ComputeBondedCUDAKernel.cu.
References getForceSize().
Referenced by bondedForce().
int ComputeBondedCUDAKernel::getForceSize | ( | const int | atomStorageSize | ) |
Definition at line 1992 of file ComputeBondedCUDAKernel.cu.
References getForceStride().
Referenced by bondedForce(), and getAllForceSize().
int ComputeBondedCUDAKernel::getForceStride | ( | const int | atomStorageSize | ) |
Definition at line 1980 of file ComputeBondedCUDAKernel.cu.
References FORCE_TYPE.
Referenced by bondedForce(), and getForceSize().
void ComputeBondedCUDAKernel::setupAngleValues | ( | int | numAngleValues, |
CudaAngleValue * | h_angleValues | ||
) |
Definition at line 1895 of file ComputeBondedCUDAKernel.cu.
void ComputeBondedCUDAKernel::setupBondValues | ( | int | numBondValues, |
CudaBondValue * | h_bondValues | ||
) |
Definition at line 1890 of file ComputeBondedCUDAKernel.cu.
void ComputeBondedCUDAKernel::setupCrosstermValues | ( | int | numCrosstermValues, |
CudaCrosstermValue * | h_crosstermValues | ||
) |
Definition at line 1910 of file ComputeBondedCUDAKernel.cu.
void ComputeBondedCUDAKernel::setupDihedralValues | ( | int | numDihedralValues, |
CudaDihedralValue * | h_dihedralValues | ||
) |
Definition at line 1900 of file ComputeBondedCUDAKernel.cu.
void ComputeBondedCUDAKernel::setupImproperValues | ( | int | numImproperValues, |
CudaDihedralValue * | h_improperValues | ||
) |
Definition at line 1905 of file ComputeBondedCUDAKernel.cu.
void ComputeBondedCUDAKernel::update | ( | const int | numBondsIn, |
const int | numAnglesIn, | ||
const int | numDihedralsIn, | ||
const int | numImpropersIn, | ||
const int | numModifiedExclusionsIn, | ||
const int | numExclusionsIn, | ||
const int | numCrosstermsIn, | ||
const char * | h_tupleData, | ||
cudaStream_t | stream | ||
) |
Definition at line 1918 of file ComputeBondedCUDAKernel.cu.
References stream, and warpAlign().
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inlinestatic |
Definition at line 161 of file ComputeBondedCUDAKernel.h.
References WARPSIZE.
Referenced by update().