77 lines
2.2 KiB
C++
77 lines
2.2 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 PAIR_CLASS
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// clang-format off
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PairStyle(table,PairTable);
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// clang-format on
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#else
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#ifndef LMP_PAIR_TABLE_H
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#define LMP_PAIR_TABLE_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairTable : public Pair {
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public:
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PairTable(class LAMMPS *);
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~PairTable() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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double init_one(int, 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_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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double single(int, int, int, int, double, double, double, double &) override;
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void *extract(const char *, int &) override;
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enum { LOOKUP, LINEAR, SPLINE, BITMAP };
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protected:
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int tabstyle, tablength;
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struct Table {
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int ninput, rflag, fpflag, match, ntablebits;
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int nshiftbits, nmask;
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double rlo, rhi, fplo, fphi, cut;
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double *rfile, *efile, *ffile;
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double *e2file, *f2file;
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double innersq, delta, invdelta, deltasq6;
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double *rsq, *drsq, *e, *de, *f, *df, *e2, *f2;
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};
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int ntables;
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Table *tables;
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int **tabindex;
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virtual void allocate();
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void read_table(Table *, char *, char *);
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void param_extract(Table *, char *);
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void bcast_table(Table *);
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void spline_table(Table *);
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virtual void compute_table(Table *);
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void null_table(Table *);
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void free_table(Table *);
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static void spline(double *, double *, int, double, double, double *);
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static double splint(double *, double *, double *, int, 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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