101 lines
2.9 KiB
C++
101 lines
2.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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/* ----------------------------------------------------------------------
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Contributing authors: Eugen Rozic (University College London)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(cosine/squared, PairCosineSquared)
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#else
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#ifndef LMP_PAIR_LJ_COS_SQ_H
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#define LMP_PAIR_LJ_COS_SQ_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairCosineSquared : public Pair {
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public:
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PairCosineSquared(class LAMMPS *);
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virtual ~PairCosineSquared();
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void settings(int, char **);
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void coeff(int, char **);
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// void init_style();
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double init_one(int, int);
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void modify_params(int, char **);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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virtual void compute(int, int);
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double single(int, int, int, int, double, double, double, double &);
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// void *extract(const char *, int &);
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/* RESPA stuff not implemented...
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void compute_inner();
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void compute_middle();
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void compute_outer(int, int);
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*/
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protected:
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double cut_global;
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double **epsilon, **sigma, **w, **cut;
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int **wcaflag;
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double **lj12_e, **lj6_e, **lj12_f, **lj6_f;
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virtual void allocate();
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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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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Mixing not supported in pair_style cosine/squared
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Self-explanatory. All coefficients need to be specified explicitly.
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E: pair_modify mix not supported for pair_style cosine/squared
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Same as above, only when calling "pair_modify" command
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W: pair_modify shift/tail is meaningless for pair_style cosine/squared
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This style by definition gets to zero at cutoff distance, so there is nothing
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to shift and there is no tail contribution
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W: Cosine/squared set to WCA only (cutoff = sigma)
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If cutoff is equal to sigma (minimum) then this pair style basically
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degenerates/reverts to only WCA. This is for convenience.
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*/
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