68 lines
1.8 KiB
C++
68 lines
1.8 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 FIX_CLASS
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// clang-format off
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FixStyle(wall/table,FixWallTable);
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// clang-format on
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#else
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#ifndef LMP_FIX_WALL_TABLE_H
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#define LMP_FIX_WALL_TABLE_H
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#include "fix_wall.h"
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namespace LAMMPS_NS {
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class FixWallTable : public FixWall {
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public:
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FixWallTable(class LAMMPS *, int, char **);
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~FixWallTable() override;
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void post_constructor() override;
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void precompute(int) override;
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void wall_particle(int, int, double) override;
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protected:
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double offset[6];
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int tabstyle, tablength;
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struct Table {
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int ninput, fpflag;
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double fplo, fphi;
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double lo, hi;
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double *rfile, *efile, *ffile;
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double *e2file, *f2file;
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double delta, invdelta, deltasq6;
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double *r, *e, *de, *f, *df, *e2, *f2;
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};
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Table *tables;
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void null_table(Table &);
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void free_table(Table &);
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void read_table(Table &, const std::string &, const std::string &);
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void bcast_table(Table &);
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void spline_table(Table &);
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void compute_table(Table &);
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void param_extract(Table &, char *);
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void spline(double *, double *, int, double, double, double *);
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double splint(double *, double *, double *, int, double);
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void uf_lookup(int, double, 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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