80 lines
2.3 KiB
C++
80 lines
2.3 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: W. Michael Brown (Intel)
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------------------------------------------------------------------------- */
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#ifdef IMPROPER_CLASS
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// clang-format off
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ImproperStyle(cvff/intel,ImproperCvffIntel);
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// clang-format on
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#else
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#ifndef LMP_IMPROPER_CVFF_INTEL_H
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#define LMP_IMPROPER_CVFF_INTEL_H
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#include "fix_intel.h"
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#include "improper_cvff.h"
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namespace LAMMPS_NS {
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class ImproperCvffIntel : public ImproperCvff {
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public:
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ImproperCvffIntel(class LAMMPS *);
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void compute(int, int) override;
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void init_style() override;
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protected:
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FixIntel *fix;
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template <class flt_t> class ForceConst;
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template <class flt_t, class acc_t>
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void compute(int eflag, int vflag, IntelBuffers<flt_t, acc_t> *buffers,
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const ForceConst<flt_t> &fc);
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template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
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void eval(const int vflag, IntelBuffers<flt_t, acc_t> *buffers, const ForceConst<flt_t> &fc);
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template <class flt_t, class acc_t>
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void pack_force_const(ForceConst<flt_t> &fc, IntelBuffers<flt_t, acc_t> *buffers);
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#ifdef _LMP_INTEL_OFFLOAD
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int _use_base;
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#endif
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template <class flt_t> class ForceConst {
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public:
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typedef struct {
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flt_t k;
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int sign, multiplicity;
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} fc_packed1;
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fc_packed1 *fc;
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ForceConst() : fc(nullptr), _nimpropertypes(0) {}
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~ForceConst() noexcept(false) { set_ntypes(0, nullptr); }
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void set_ntypes(const int nimpropertypes, Memory *memory);
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private:
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int _nimpropertypes;
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Memory *_memory;
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};
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ForceConst<float> force_const_single;
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ForceConst<double> force_const_double;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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