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lammps/src/USER-INTEL/dihedral_charmm_intel.h
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dihedral_charmm_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef DIHEDRAL_CLASS
DihedralStyle(charmm/intel,DihedralCharmmIntel)
#else
#ifndef LMP_DIHEDRAL_CHARMM_INTEL_H
#define LMP_DIHEDRAL_CHARMM_INTEL_H
#include "dihedral_charmm.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class DihedralCharmmIntel : public DihedralCharmm {
public:
DihedralCharmmIntel(class LAMMPS *lmp);
virtual void compute(int, int);
void init_style();
private:
FixIntel *fix;
template <class flt_t> class ForceConst;
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
#ifdef _LMP_INTEL_OFFLOAD
int _use_base;
#endif
template <class flt_t>
class ForceConst {
public:
typedef struct { flt_t lj1, lj2, lj3, lj4; } fc_packed1;
typedef struct { flt_t cos_shift, sin_shift, k;
int multiplicity; } fc_packed3;
fc_packed1 **ljp;
fc_packed3 *bp;
flt_t *weight;
ForceConst() : _npairtypes(0), _nbondtypes(0) {}
~ForceConst() { set_ntypes(0, 0, NULL); }
void set_ntypes(const int npairtypes, const int nbondtypes, Memory *memory);
private:
int _npairtypes, _nbondtypes;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
}
#endif
#endif
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