version 1.1 | version 1.2 |
---|
| |
| |
#ifdef NAMD_CUDA | #ifdef NAMD_CUDA |
| |
// void spread_charge_ortho(const int4* patch, const int npatch, | void spread_charge(const float4 *atoms, const int numAtoms, |
// const float4 *xyzq, const int ncoord, | |
// const float recip11, const float recip22, const float recip33, | |
// const int nfftx, const int nffty, const int nfftz, | |
// const int xsize, const int ysize, | |
// float* data, const int order, cudaStream_t stream); | |
| |
void spread_charge_ortho(const float4 *atoms, const int numAtoms, | |
const float recip11, const float recip22, const float recip33, | |
const int nfftx, const int nffty, const int nfftz, | const int nfftx, const int nffty, const int nfftz, |
const int xsize, const int ysize, const int zsize, | const int xsize, const int ysize, const int zsize, |
const int xdim, const int y00, const int z00, | const int xdim, const int y00, const int z00, |
const bool periodicY, const bool periodicZ, | const bool periodicY, const bool periodicZ, |
float* data, const int order, cudaStream_t stream); | float* data, const int order, cudaStream_t stream); |
| |
void scalar_sum_ortho(const bool orderXYZ, const int nfft1, const int nfft2, const int nfft3, | void scalar_sum(const bool orderXYZ, const int nfft1, const int nfft2, const int nfft3, |
const int size1, const int size2, const int size3, const double kappa, | const int size1, const int size2, const int size3, const double kappa, |
const float recip11, const float recip22, const float recip33, | const float recip1x, const float recip1y, const float recip1z, |
| const float recip2x, const float recip2y, const float recip2z, |
| const float recip3x, const float recip3y, const float recip3z, |
| const double volume, |
const float* prefac1, const float* prefac2, const float* prefac3, | const float* prefac1, const float* prefac2, const float* prefac3, |
const int k2_00, const int k3_00, | const int k2_00, const int k3_00, |
const bool doEnergyVirial, double* energy, double* virial, float2* data, | const bool doEnergyVirial, double* energy, double* virial, float2* data, |
const int cuda_arch, cudaStream_t stream); | // const int cuda_arch, |
| cudaStream_t stream); |
| |
void gather_force_ortho(const float4 *atoms, const int numAtoms, | void gather_force(const float4 *atoms, const int numAtoms, |
const float recip11, const float recip22, const float recip33, | // const float recip11, const float recip22, const float recip33, |
const int nfftx, const int nffty, const int nfftz, | const int nfftx, const int nffty, const int nfftz, |
const int xsize, const int ysize, const int zsize, | const int xsize, const int ysize, const int zsize, |
const int xdim, const int y00, const int z00, | const int xdim, const int y00, const int z00, |
const bool periodicY, const bool periodicZ, | const bool periodicY, const bool periodicZ, |
const float* data, const int order, float3* force, | const float* data, const int order, float3* force, |
#ifndef DISABLE_CUDA_TEXTURE_OBJECTS | |
const cudaTextureObject_t gridTexObj, | const cudaTextureObject_t gridTexObj, |
#endif | |
cudaStream_t stream); | cudaStream_t stream); |
| |
#ifdef DISABLE_CUDA_TEXTURE_OBJECTS | |
void bindGridTexture(float* data, int data_len); | |
#endif | |
| |
// void calc_sum_charge_squared(const float4 *atoms, const int numAtoms, double* sum_charge_squared, | // void calc_sum_charge_squared(const float4 *atoms, const int numAtoms, double* sum_charge_squared, |
// cudaStream_t stream); | // cudaStream_t stream); |
| |