77 lines
2.5 KiB
C++
77 lines
2.5 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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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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#ifdef INTEGRATE_CLASS
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// clang-format off
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IntegrateStyle(respa,Respa);
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// clang-format on
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#else
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#ifndef LMP_RESPA_H
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#define LMP_RESPA_H
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#include "integrate.h"
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namespace LAMMPS_NS {
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class Respa : public Integrate {
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public:
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// public so Fixes, Pairs, Neighbor can see them
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int nlevels; // number of rRESPA levels
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// 0 = innermost level, nlevels-1 = outermost level
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double *step; // timestep at each level
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int *loop; // sub-cycling factor at each level
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double cutoff[4]; // cutoff[0] and cutoff[1] = between inner and middle
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// cutoff[2] and cutoff[3] = between middle and outer
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// if no middle then 0,1 = 2,3
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int level_bond, level_angle, level_dihedral; // level to compute forces at
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int level_improper, level_pair, level_kspace;
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int level_inner, level_middle, level_outer;
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int nhybrid_styles; // number of hybrid pair styles
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int *hybrid_level; // level to compute pair hybrid sub-style at
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int *hybrid_compute; // selects whether to compute sub-style forces
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int tally_global; // 1 if pair style should tally global accumulators
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int pair_compute; // 1 if pair force need to be computed
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Respa(class LAMMPS *, int, char **);
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~Respa() override;
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void init() override;
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void setup(int) override;
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void setup_minimal(int) override;
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void run(int) override;
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void force_clear() override;
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void cleanup() override;
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void reset_dt() override;
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void copy_f_flevel(int);
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void copy_flevel_f(int);
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protected:
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int triclinic; // 0 if domain is orthog, 1 if triclinic
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int torqueflag, extraflag;
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int *newton; // newton flag at each level
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class FixRespa *fix_respa; // Fix to store the force level array
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virtual void recurse(int);
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void sum_flevel_f();
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void set_compute_flags(int ilevel);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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