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fix_drude.h
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Thu, Jun 27, 19:46

fix_drude.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 FIX_CLASS
FixStyle(drude,FixDrude)
#else
#ifndef LMP_FIX_DRUDE_H
#define LMP_FIX_DRUDE_H
#include "fix.h"
#include <set>
#define NOPOL_TYPE 0
#define CORE_TYPE 1
#define DRUDE_TYPE 2
namespace LAMMPS_NS {
class FixDrude : public Fix {
public:
int * drudetype;
tagint * drudeid;
bool is_reduced;
FixDrude(class LAMMPS *, int, char **);
virtual ~FixDrude();
int setmask();
void init();
void grow_arrays(int nmax);
void copy_arrays(int i, int j, int delflag);
void set_arrays(int i);
int pack_exchange(int i, double *buf);
int unpack_exchange(int nlocal, double *buf);
int pack_border(int n, int *list, double *buf);
int unpack_border(int n, int first, double *buf);
private:
int rebuildflag;
std::set<tagint> * partner_set;
void build_drudeid();
static void ring_search_drudeid(int size, char *cbuf, void *ptr);
static void ring_build_partner(int size, char *cbuf, void *ptr);
void rebuild_special();
static void ring_remove_drude(int size, char *cbuf, void *ptr);
static void ring_add_drude(int size, char *cbuf, void *ptr);
static void ring_copy_drude(int size, char *cbuf, void *ptr);
};
}
#endif
#endif

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