248b7383c7
# Conflicts: # src/DIPOLE/pair_lj_cut_dipole_long.h # src/OPENMP/fix_nvt_sllod_omp.h # src/PHONON/fix_phonon.h # src/SPIN/pair_spin_dipole_cut.h # src/SPIN/pair_spin_dipole_long.h # src/STUBS/mpi.h # src/UEF/fix_nh_uef.h # src/fix_nvt_sllod.h # tools/coding_standard/homepage.py
82 lines
2.0 KiB
C++
82 lines
2.0 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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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(list,PairList);
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// clang-format on
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#else
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#ifndef LMP_PAIR_LIST_H
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#define LMP_PAIR_LIST_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairList : public Pair {
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public:
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PairList(class LAMMPS *);
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~PairList() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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double memory_usage() override;
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protected:
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void allocate();
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// potential specific parameters
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struct harm_p {
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double k, r0;
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};
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struct morse_p {
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double d0, alpha, r0;
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};
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struct lj126_p {
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double epsilon, sigma;
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};
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struct quartic_p {
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double k, r0, b1, b2;
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};
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union param_u {
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harm_p harm;
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morse_p morse;
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lj126_p lj126;
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quartic_p quartic;
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};
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struct list_param {
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int style; // potential style indicator
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tagint id1, id2; // global atom ids
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double cutsq; // cutoff**2 for this pair
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double offset; // energy offset
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union param_u param; // parameters for style
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};
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protected:
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double cut_global; // global cutoff distance
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list_param *params; // lisf of pair interaction parameters
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int npairs; // # of atom pairs in global list
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int check_flag; // 1 if checking for missing pairs
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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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