forked from lijiext/lammps
51 lines
1.5 KiB
C++
51 lines
1.5 KiB
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 INTEGRATE_H
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#define INTEGRATE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Integrate : protected Pointers {
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public:
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Integrate(class LAMMPS *, int, char **);
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virtual ~Integrate();
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virtual void init() = 0;
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virtual void setup() = 0;
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virtual void setup_minimal(int) = 0;
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virtual void run(int) = 0;
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virtual void cleanup() {}
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virtual void reset_dt() {}
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virtual double memory_usage() {return 0.0;}
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protected:
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int eflag,vflag; // flags for energy/virial computation
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int virial_style; // compute virial explicitly or implicitly
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int nelist_global,nelist_atom; // # of PE,virial computes to check
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int nvlist_global,nvlist_atom;
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class Compute **elist_global; // lists of PE,virial Computes
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class Compute **elist_atom;
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class Compute **vlist_global;
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class Compute **vlist_atom;
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void ev_setup();
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void ev_set(int);
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};
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}
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#endif
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