Searched refs:_vatom (Results 1 – 9 of 9) sorted by relevance
218 _vatom[i] += ENERGY_F(0.5) * sharedV[0 * blockDim.x]; in PairGranHookeCuda_Kernel()219 _vatom[i + _nmax] += ENERGY_F(0.5) * sharedV[1 * blockDim.x]; in PairGranHookeCuda_Kernel()220 _vatom[i + 2 * _nmax] += ENERGY_F(0.5) * sharedV[2 * blockDim.x]; in PairGranHookeCuda_Kernel()221 _vatom[i + 3 * _nmax] += ENERGY_F(0.5) * sharedV[3 * blockDim.x]; in PairGranHookeCuda_Kernel()222 _vatom[i + 4 * _nmax] += ENERGY_F(0.5) * sharedV[4 * blockDim.x]; in PairGranHookeCuda_Kernel()223 _vatom[i + 5 * _nmax] += ENERGY_F(0.5) * sharedV[5 * blockDim.x]; in PairGranHookeCuda_Kernel()
641 if(vflag_atom) _vatom[i + 0 * _nmax] = tmp; in Pair_Kernel_BpA()645 if(vflag_atom) _vatom[i + 1 * _nmax] = tmp; in Pair_Kernel_BpA()649 if(vflag_atom) _vatom[i + 2 * _nmax] = tmp; in Pair_Kernel_BpA()653 if(vflag_atom) _vatom[i + 3 * _nmax] = tmp; in Pair_Kernel_BpA()657 if(vflag_atom) _vatom[i + 4 * _nmax] = tmp; in Pair_Kernel_BpA()661 if(vflag_atom) _vatom[i + 5 * _nmax] = tmp; in Pair_Kernel_BpA()1302 if(vflag_atom) _vatom[i + 0 * _nmax] = tmp; in Pair_Kernel_BpA_opt()1306 if(vflag_atom) _vatom[i + 1 * _nmax] = tmp; in Pair_Kernel_BpA_opt()1310 if(vflag_atom) _vatom[i + 2 * _nmax] = tmp; in Pair_Kernel_BpA_opt()1314 if(vflag_atom) _vatom[i + 3 * _nmax] = tmp; in Pair_Kernel_BpA_opt()[all …]
312 _vatom[i] += ENERGY_F(0.5) * sharedV[0 * blockDim.x]; in PairEAMCuda_Kernel2()313 _vatom[i + _nmax] += ENERGY_F(0.5) * sharedV[1 * blockDim.x]; in PairEAMCuda_Kernel2()314 _vatom[i + 2 * _nmax] += ENERGY_F(0.5) * sharedV[2 * blockDim.x]; in PairEAMCuda_Kernel2()315 _vatom[i + 3 * _nmax] += ENERGY_F(0.5) * sharedV[3 * blockDim.x]; in PairEAMCuda_Kernel2()316 _vatom[i + 4 * _nmax] += ENERGY_F(0.5) * sharedV[4 * blockDim.x]; in PairEAMCuda_Kernel2()317 _vatom[i + 5 * _nmax] += ENERGY_F(0.5) * sharedV[5 * blockDim.x]; in PairEAMCuda_Kernel2()
441 _vatom[i] = ENERGY_F(0.5) * sharedV[0 * blockDim.x]; in Pair_SW_Kernel_TpA()442 _vatom[i + _nmax] = ENERGY_F(0.5) * sharedV[1 * blockDim.x]; in Pair_SW_Kernel_TpA()443 _vatom[i + 2 * _nmax] = ENERGY_F(0.5) * sharedV[2 * blockDim.x]; in Pair_SW_Kernel_TpA()444 _vatom[i + 3 * _nmax] = ENERGY_F(0.5) * sharedV[3 * blockDim.x]; in Pair_SW_Kernel_TpA()445 _vatom[i + 4 * _nmax] = ENERGY_F(0.5) * sharedV[4 * blockDim.x]; in Pair_SW_Kernel_TpA()446 _vatom[i + 5 * _nmax] = ENERGY_F(0.5) * sharedV[5 * blockDim.x]; in Pair_SW_Kernel_TpA()
111 #define _vatom MY_AP(vatom) macro138 __device__ __constant__ ENERGY_FLOAT* _vatom; variable
1081 _vatom[i] = ENERGY_F(0.5) * sharedV[0 * blockDim.x]; in Pair_Tersoff_Kernel_TpA()1082 _vatom[i + _nmax] = ENERGY_F(0.5) * sharedV[1 * blockDim.x]; in Pair_Tersoff_Kernel_TpA()1083 _vatom[i + 2 * _nmax] = ENERGY_F(0.5) * sharedV[2 * blockDim.x]; in Pair_Tersoff_Kernel_TpA()1084 _vatom[i + 3 * _nmax] = ENERGY_F(0.5) * sharedV[3 * blockDim.x]; in Pair_Tersoff_Kernel_TpA()1085 _vatom[i + 4 * _nmax] = ENERGY_F(0.5) * sharedV[4 * blockDim.x]; in Pair_Tersoff_Kernel_TpA()1086 _vatom[i + 5 * _nmax] = ENERGY_F(0.5) * sharedV[5 * blockDim.x]; in Pair_Tersoff_Kernel_TpA()
42 ENERGY_FLOAT* myvatom = &_vatom[m]; in v_tally()
853 return _vatom.empty() ? nullptr : (OBAtom*)_vatom[0]; in GetFirstAtom()1446 for (i = _vatom.begin();i != _vatom.end();++i) in Clear()1623 for (j = _vatom.begin(),j+=(_natoms+1);j != _vatom.end();++j) in NewAtom()1753 for (j = _vatom.begin(),j+=(_natoms+1);j != _vatom.end();++j) in AddAtom()2062 _vatom.erase(_vatom.begin()+(atomidx-1)); in DeleteHydrogen()2447 _vatom.erase(_vatom.begin()+(atom->GetIdx()-1)); in DeleteAtom()2722 _vatom.clear(); in OBMol()2742 _vatom.clear(); in OBMol()2923 _vatom.clear(); in RenumberAtoms()2925 _vatom.push_back(*i); in RenumberAtoms()[all …]
127 std::vector<OBAtom*> _vatom; //!< vector of atoms variable163 _vatom.reserve(natoms); in ReserveAtoms()646 OBAtomIterator BeginAtoms() { return _vatom.begin(); } in BeginAtoms()648 OBAtomIterator EndAtoms() { return _vatom.begin() + NumAtoms() ; } in EndAtoms()