/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator www.cs.sandia.gov/~sjplimp/lammps.html Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories 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. ------------------------------------------------------------------------- */ /* * dump_neighbors.h * lammps-3Jun05 * * Created by Craig Maloney on 9/27/05. * Copyright 2005 __MyCompanyName__. All rights reserved. * */ #ifndef DUMP_NEIGHBORS_H #define DUMP_NEIGHBORS_H #include "dump.h" #include using namespace std; /// Dump the current state of the neighbor list. /// Dump neighboring pairs of type (A,B) which are within nearNeighborCutoff /// of each other. /// /// A neighbor dump command should have the following syntax: /// dumpID groupName "neighbor" interval outFileName typeA typeB nearNeighborCutSq class DumpNeighbors : public Dump { public: DumpNeighbors(int, char **); ~DumpNeighbors(); void init(); void write_header(int); int count(); int pack(); void write_data(int, double *); private: int index; // counter for bond output }; #endif