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lammps/src/PYTHON/pair_python.h
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pair_python.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
Pair zero is a dummy pair interaction useful for requiring a
force cutoff distance in the absense of pair-interactions or
with hybrid/overlay if a larger force cutoff distance is required.
This can be used in conjunction with bond/create to create bonds
that are longer than the cutoff of a given force field, or to
calculate radial distribution functions for models without
pair interactions.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(python,PairPython)
#else
#ifndef LMP_PAIR_PYTHON_H
#define LMP_PAIR_PYTHON_H
#include "pair.h"
namespace LAMMPS_NS {
class PairPython : public Pair {
public:
PairPython(class LAMMPS *);
virtual ~PairPython();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
protected:
double cut_global;
void * py_potential;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/
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