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lammps/src/compute_dihedral_local.h
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compute_dihedral_local.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.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(dihedral/local,ComputeDihedralLocal)
#else
#ifndef LMP_COMPUTE_DIHEDRAL_LOCAL_H
#define LMP_COMPUTE_DIHEDRAL_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeDihedralLocal : public Compute {
public:
ComputeDihedralLocal(class LAMMPS *, int, char **);
~ComputeDihedralLocal();
void init();
void compute_local();
double memory_usage();
private:
int nvalues,pflag;
int ncount;
int nmax;
double *vlocal;
double **alocal;
int compute_dihedrals(int);
void reallocate(int);
};
}
#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: Compute dihedral/local used when dihedrals are not allowed
The atom style does not support dihedrals.
E: Invalid keyword in compute dihedral/local command
Self-explanatory.
E: No dihedral style is defined for compute dihedral/local
Self-explanatory.
*/
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