64 lines
1.9 KiB
C++
64 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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/* ----------------------------------------------------------------------
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Contributing author: Hasan Metin Aktulga, Purdue University
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(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
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Please cite the related publication:
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H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
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"Parallel Reactive Molecular Dynamics: Numerical Methods and
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Algorithmic Techniques", Parallel Computing, in press.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(REAXC,FixReaxC)
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#else
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#ifndef LMP_FIX_REAXC_H
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#define LMP_FIX_REAXC_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixReaxC : public Fix {
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friend class PairReaxC;
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public:
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FixReaxC(class LAMMPS *,int, char **);
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~FixReaxC();
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int setmask();
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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private:
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int maxbonds; // max # of bonds for any atom
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int maxhbonds; // max # of Hbonds for any atom
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int *num_bonds; // # of bonds for each atom
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int *num_hbonds; // # of Hbonds for each atom
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};
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}
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#endif
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#endif
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