52 lines
1.6 KiB
C++
52 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 LMP_INTEGRATE_H
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#define LMP_INTEGRATE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Compute;
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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 void init();
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virtual void setup(int flag) = 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 force_clear() = 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; }
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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 external_force_clear; // clear forces locally or externally
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// lists of PE,virial Computes
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std::vector<Compute *> elist_global, elist_atom, vlist_global, vlist_atom, cvlist_atom;
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int pair_compute_flag; // 0 if pair->compute is skipped
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int kspace_compute_flag; // 0 if kspace->compute is skipped
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void ev_setup();
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void ev_set(bigint);
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};
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} // namespace LAMMPS_NS
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#endif
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