65 lines
1.7 KiB
C++
65 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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Steve Plimpton, sjplimp@sandia.gov
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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 IMPROPER_CLASS
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// clang-format off
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ImproperStyle(class2,ImproperClass2);
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// clang-format on
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#else
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#ifndef LMP_IMPROPER_CLASS2_H
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#define LMP_IMPROPER_CLASS2_H
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#include "improper.h"
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namespace LAMMPS_NS {
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class ImproperClass2 : public Improper {
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public:
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ImproperClass2(class LAMMPS *);
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~ImproperClass2() override;
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void compute(int, int) override;
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void coeff(int, char **) 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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protected:
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double *k0, *chi0;
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double *aa_k1, *aa_k2, *aa_k3, *aa_theta0_1, *aa_theta0_2, *aa_theta0_3;
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int *setflag_i, *setflag_aa;
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void allocate();
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void angleangle(int, int);
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void cross(double *, double *, double *);
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double dot(double *, 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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/* ERROR/WARNING messages:
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W: Improper problem: %d %ld %d %d %d %d
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Conformation of the 4 listed improper atoms is extreme; you may want
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to check your simulation geometry.
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E: Incorrect args for improper coefficients
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Self-explanatory. Check the input script or data file.
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*/
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