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lammps/src/special.h
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special.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_SPECIAL_H
#define LMP_SPECIAL_H
#include "pointers.h"
namespace LAMMPS_NS {
class Special : protected Pointers {
public:
Special(class LAMMPS *);
~Special();
void build();
private:
int me,nprocs;
tagint **onetwo,**onethree,**onefour;
// data used by ring callback methods
int *count;
int **dflag;
void dedup();
void angle_trim();
void dihedral_trim();
void combine();
// static variable for ring communication callback to access class data
// callback functions for ring communication
static Special *sptr;
static void ring_one(int, char *);
static void ring_two(int, char *);
static void ring_three(int, char *);
static void ring_four(int, char *);
static void ring_five(int, char *);
static void ring_six(int, char *);
static void ring_seven(int, char *);
static void ring_eight(int, char *);
};
}
#endif
/* ERROR/WARNING messages:
E: 1-3 bond count is inconsistent
An inconsistency was detected when computing the number of 1-3
neighbors for each atom. This likely means something is wrong with
the bond topologies you have defined.
E: 1-4 bond count is inconsistent
An inconsistency was detected when computing the number of 1-4
neighbors for each atom. This likely means something is wrong with
the bond topologies you have defined.
*/
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