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