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lammps.h
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Wed, Jul 17, 17:07

lammps.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 LAMMPS_H
#define LAMMPS_H
#include "stdio.h"
#include "mpi.h"
namespace LAMMPS_NS {
class LAMMPS {
public:
// ptrs to fundamental LAMMPS classes
class Memory *memory; // memory allocation functions
class Error *error; // error handling
class Universe *universe; // universe of processors
class Input *input; // input script processing
// ptrs to top-level LAMMPS-specific classes
class Atom *atom; // atom-based quantities
class Update *update; // integrators/minimizers
class Neighbor *neighbor; // neighbor lists
class Comm *comm; // inter-processor communication
class Domain *domain; // simulation box
class Force *force; // inter-particle forces
class Modify *modify; // fixes and computes
class Group *group; // groups of atoms
class Output *output; // thermo/dump/restart
class Timer *timer; // CPU timing info
MPI_Comm world; // MPI communicator
FILE *infile; // infile
FILE *screen; // screen output
FILE *logfile; // logfile
LAMMPS(int, char **, MPI_Comm);
~LAMMPS();
void create();
void init();
void destroy();
};
}
#endif

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