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