63 lines
1.7 KiB
C++
63 lines
1.7 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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#ifdef ANGLE_CLASS
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// clang-format off
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AngleStyle(spica,AngleSPICA);
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AngleStyle(sdk,AngleSPICA);
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// clang-format on
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#else
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#ifndef LMP_ANGLE_SPICA_H
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#define LMP_ANGLE_SPICA_H
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#include "angle.h"
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namespace LAMMPS_NS {
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class AngleSPICA : public Angle {
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public:
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AngleSPICA(class LAMMPS *);
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~AngleSPICA() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void init_style() override;
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double equilibrium_angle(int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_data(FILE *) override;
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double single(int, int, int, int) override;
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void *extract(const char *, int &) override;
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protected:
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double *k, *theta0;
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// scaling factor for repulsive 1-3 interaction
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double *repscale;
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// parameters from SPICA pair style
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int **lj_type;
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double **lj1, **lj2, **lj3, **lj4;
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double **rminsq, **emin;
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int repflag; // 1 if we have to handle 1-3 repulsion
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void ev_tally13(int, int, int, int, double, double, double, double, double);
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virtual void allocate();
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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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