106 lines
3.3 KiB
C++
106 lines
3.3 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(hybrid,PairHybrid);
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PairStyle(hybrid/omp,PairHybrid);
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// clang-format on
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#else
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#ifndef LMP_PAIR_HYBRID_H
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#define LMP_PAIR_HYBRID_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairHybrid : public Pair {
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friend class AtomVecDielectric;
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friend class ComputeSpin;
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friend class FixGPU;
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friend class FixIntel;
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friend class FixNVESpin;
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friend class FixOMP;
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friend class Force;
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friend class Info;
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friend class Neighbor;
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friend class PairDeprecated;
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friend class Respa;
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friend class Scafacos;
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public:
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PairHybrid(class LAMMPS *);
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~PairHybrid() 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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void setup() override;
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void finish() override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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double single(int, int, int, int, double, double, double, double &) override;
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void born_matrix(int, int, int, int, double, double, double, double &, double &) override;
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void modify_params(int narg, char **arg) override;
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double memory_usage() override;
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void compute_inner() override;
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void compute_middle() override;
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void compute_outer(int, int) override;
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void *extract(const char *, int &) override;
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void reset_dt() override;
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int check_ijtype(int, int, char *);
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void add_tally_callback(class Compute *) override;
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void del_tally_callback(class Compute *) override;
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double atom2cut(int) override;
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double radii2cut(double, double) override;
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protected:
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int nstyles; // # of sub-styles
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Pair **styles; // list of Pair style classes
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double *cutmax_style; // max cutoff for each style
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char **keywords; // style name of each Pair style
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int *multiple; // 0 if style used once, else Mth instance
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int outerflag; // toggle compute() when invoked by outer()
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int respaflag; // 1 if different substyles are assigned to
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// different r-RESPA levels
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int **nmap; // # of sub-styles itype,jtype points to
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int ***map; // list of sub-styles itype,jtype points to
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double **special_lj; // list of per style LJ exclusion factors
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double **special_coul; // list of per style Coulomb exclusion factors
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int *compute_tally; // list of on/off flags for tally computes
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void allocate();
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void flags();
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virtual void init_svector();
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virtual void copy_svector(int, int);
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void modify_special(int, int, char **);
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double *save_special();
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void set_special(int);
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void restore_special(double *);
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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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