78 lines
2.3 KiB
C++
78 lines
2.3 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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The LAMMPS Developers, 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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Pair zero is a dummy pair interaction useful for requiring a
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force cutoff distance in the absence of pair-interactions or
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with hybrid/overlay if a larger force cutoff distance is required.
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This can be used in conjunction with bond/create to create bonds
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that are longer than the cutoff of a given force field, or to
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calculate radial distribution functions for models without
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pair interactions.
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------------------------------------------------------------------------- */
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#ifndef LMP_PAIR_ZERO2_H
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#define LMP_PAIR_ZERO2_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairZero2 : public Pair {
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public:
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PairZero2(class LAMMPS *);
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~PairZero2() override;
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void compute(int, int) override;
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void compute_outer(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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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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double single(int, int, int, int, double, double, double, double &) override;
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protected:
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double cut_global;
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double **cut;
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int coeffflag;
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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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/* 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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U: Pair cutoff < Respa interior cutoff
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One or more pairwise cutoffs are too short to use with the specified
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rRESPA cutoffs.
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*/
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