67 lines
1.7 KiB
C++
67 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 FIX_CLASS
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// clang-format off
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FixStyle(wall/region,FixWallRegion);
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// clang-format on
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#else
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#ifndef LMP_FIX_WALL_REGION_H
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#define LMP_FIX_WALL_REGION_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixWallRegion : public Fix {
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public:
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FixWallRegion(class LAMMPS *, int, char **);
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~FixWallRegion() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void min_setup(int) override;
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void post_force(int) override;
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void post_force_respa(int, int, int) override;
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void min_post_force(int) override;
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double compute_scalar() override;
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double compute_vector(int) override;
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private:
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int style;
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double epsilon, sigma, cutoff;
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double alpha;
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int eflag;
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double ewall[4], ewall_all[4];
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int ilevel_respa;
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char *idregion;
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class Region *region;
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double coeff1, coeff2, coeff3, coeff4, offset;
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double coeff5, coeff6, coeff7;
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double eng, fwall;
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void lj93(double);
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void lj126(double);
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void lj1043(double);
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void morse(double);
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void colloid(double, double);
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void harmonic(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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