87 lines
2.0 KiB
C++
87 lines
2.0 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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int maxall;
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tagint **onetwo,**onethree,**onefour;
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// data used by rendezvous callback methods
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int nrvous;
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tagint *atomIDs;
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int *procowner;
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struct IDRvous {
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int me;
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tagint atomID;
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};
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struct PairRvous {
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tagint atomID,partnerID;
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};
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// private methods
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void atom_owners();
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void onetwo_build_newton();
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void onetwo_build_newton_off();
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void onethree_build();
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void onefour_build();
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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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void fix_alteration();
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void timer_output(double);
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// callback functions for rendezvous communication
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static int rendezvous_ids(int, char *, int &, int *&, char *&, void *);
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static int rendezvous_pairs(int, char *, int &, int *&, char *&, void *);
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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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