mesh_mechanics.h

// -*-c++-*-
#ifndef STORMM_MESH_MECHANICS_H
#define STORMM_MESH_MECHANICS_H
 
#include "copyright.h"
#include "Math/vector_ops.h"
#include "Numerics/split_fixed_precision.h"
#include "Parsing/parse.h"
#include "Potential/energy_enumerators.h"
#include "Potential/scorecard.h"
#include "background_mesh.h"
#include "mesh_forcefield.h"
#include "structure_enumerators.h"
 
namespace stormm {
namespace structure {
 
using energy::ScoreCard;
using energy::StateVariable;
using numerics::hostChangeFPBits;
using parse::realToString;
using stmath::accumulateBitmask;

template <typename Tdata, typename Tcalc, typename Tcoord, typename Tobs>
double interpolate(const BackgroundMeshReader<Tdata> &bgmr, const MeshFFKit<Tcalc> &mnbk,
                   const Tcalc* prop_a, const Tcalc* prop_b, const int* prop_idx,
                   const Tcoord* xcrd, const Tcoord* ycrd, const Tcoord* zcrd,
                   const int* xcrd_ovrf, const int* ycrd_ovrf, const int* zcrd_ovrf,
                   int natom, Tobs* vnrg, Tcoord* xfrc, Tcoord* yfrc, Tcoord* zfrc,
                   int* xfrc_ovrf, int* yfrc_ovrf, int* zfrc_ovrf,
                   OffMeshProtocol policy = OffMeshProtocol::DIE, int system_index = 0,
                   int crd_scaling_bits = 0, int frc_scaling_bits = 0, int nrg_scaling_bits = 0);
  
template <typename Tcalc, typename Tcoord>
void interpolate(const BackgroundMeshReader<Tcalc> &bgmr, const MeshFFKit<Tcalc> &mnbk,
                 const NonbondedKit<Tcalc> &nbk, PhaseSpaceWriter *psw, ScoreCard *sc,
                 OffMeshProtocol policy = OffMeshProtocol::DIE, int system_index = 0);

template <typename Tcalc, typename Tcoord>
double footprint(const BackgroundMeshReader<ullint> &bgmr, const Tcoord* xcrd, const Tcoord* ycrd,
                 const Tcoord* zcrd, const int* xcrd_ovrf, const int* ycrd_ovrf,
                 const int* zcrd_ovrf, const uint* prop_idx, int natom, Tcoord* vclash,
                 OffMeshProtocol policy = OffMeshProtocol::DIE, int system_index = 0,
                 int crd_scaling_bits = 0);
  
} // namespace structure
} // namespace stormm
 
#include "mesh_mechanics.tpp"
 
#endif