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bond_bpm_rotational.h
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bond_bpm_rotational.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
#ifdef BOND_CLASS
// clang-format off
BondStyle(bpm/rotational,BondBPMRotational);
// clang-format on
#else
#ifndef LMP_BOND_BPM_ROTATIONAL_H
#define LMP_BOND_BPM_ROTATIONAL_H
#include "bond_bpm.h"
namespace LAMMPS_NS {
class BondBPMRotational : public BondBPM {
public:
BondBPMRotational(class LAMMPS *);
~BondBPMRotational() override;
void compute(int, int) override;
void coeff(int, char **) override;
void init_style() override;
void settings(int, char **) override;
void write_restart(FILE *) override;
void read_restart(FILE *) override;
void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *) override;
double single(int, double, int, int, double &) override;
protected:
double *Kr, *Ks, *Kt, *Kb, *gnorm, *gslide, *groll, *gtwist;
double *Fcr, *Fcs, *Tct, *Tcb;
int smooth_flag, normalize_flag;
double elastic_forces(int, int, int, double, double, double, double *, double *, double *,
double *, double *, double *);
void damping_forces(int, int, int, double *, double *, double *, double *, double *);
void allocate();
void store_data();
double store_bond(int, int, int);
};
} // namespace LAMMPS_NS
#endif
#endif