scratch_pad.hpp

//
// Created by USCCACS02 on 8/5/20.
//
 
#ifndef DSN_MD_SCRATCH_PAD_HPP
#define DSN_MD_SCRATCH_PAD_HPP
 
#include <torch/torch.h>
#include "../MD_Engine/pmd.cpp"
 
double ComputeAccel(SubSystem &);
 
std::tuple<float, torch::Tensor> ComputeAccelPredicted(SubSystem &);
 
void SingleStep(SubSystem &subsystem, bool shouldTrack);
 
std::tuple<float, torch::Tensor> LJ3D(SubSystem &, torch::Tensor, int Np);
 
std::tuple<torch::Tensor, torch::Tensor> LJ3D_M(SubSystem checkPointState, torch::Tensor, int Np);
 
#endif //DSN_MD_SCRATCH_PAD_HPP