forked from lijiext/lammps
73 lines
1.8 KiB
C++
73 lines
1.8 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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#ifdef PAIR_CLASS
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PairStyle(coul/dsf,PairCoulDSF)
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#else
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#ifndef LMP_PAIR_COUL_DSF_H
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#define LMP_PAIR_COUL_DSF_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairCoulDSF : public Pair {
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public:
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PairCoulDSF(class LAMMPS *);
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~PairCoulDSF();
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void compute(int, int);
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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 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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double single(int, int, int, int, double, double, double, double &);
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void *extract(const char *, int &);
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protected:
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double cut_coul,cut_coulsq;
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double alpha;
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double f_shift,e_shift;
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void allocate();
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};
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}
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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: Pair style coul/dsf requires atom attribute q
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The atom style defined does not have this attribute.
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*/
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