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integrate.h
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Sun, Jun 23, 07:40
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rLAMMPS lammps
integrate.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 LMP_INTEGRATE_H
#define LMP_INTEGRATE_H
#include "pointers.h"
namespace LAMMPS_NS {
class Integrate : protected Pointers {
public:
Integrate(class LAMMPS *, int, char **);
virtual ~Integrate();
virtual void init() = 0;
virtual void setup() = 0;
virtual void setup_minimal(int) = 0;
virtual void run(int) = 0;
virtual void cleanup() {}
virtual void reset_dt() {}
virtual bigint memory_usage() {return 0;}
protected:
int eflag,vflag; // flags for energy/virial computation
int virial_style; // compute virial explicitly or implicitly
int external_force_clear; // clear forces locally or externally
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;
class Compute **elist_global; // lists of PE,virial Computes
class Compute **elist_atom;
class Compute **vlist_global;
class Compute **vlist_atom;
void ev_setup();
void ev_set(bigint);
};
}
#endif
/* ERROR/WARNING messages:
*/
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