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lj_sdk_common.h
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Thu, Nov 7, 19:06

lj_sdk_common.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#if 0
/* ----------------------------------------------------------------------
Common data for the Shinoda, DeVane, Klein (SDK) coars grain model
Contributing author: Axel Kohlmeyer (Temple U) <akohlmey@gmail.com>
------------------------------------------------------------------------- */
#ifndef LMP_LJ_SDK_COMMON_H
#define LMP_LJ_SDK_COMMON_H
#include "string.h"
namespace LAMMPS_NS {
namespace LJSDKParms {
// CG type flags. list of supported LJ exponent combinations
enum {CG_NOT_SET=0, CG_LJ9_6, CG_LJ12_4, CG_LJ12_6, NUM_CG_TYPES};
static int find_cg_type(const char *label) {
for (int i=0; i < NUM_CG_TYPES; ++i) {
if (strcmp(label,cg_type_list[i]) == 0) {
return i;
}
}
return CG_NOT_SET;
}
static const char * const cg_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6"};
static const double cg_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0};
static const double cg_pow1[] = {0.0, 9.00, 12.0, 12.0};
static const double cg_pow2[] = {0.0, 6.00, 4.0, 6.0};
}
class PairPairLJSDKCommon : public Pair {
public:
PairLJSDKCommon(class LAMMPS *);
virtual ~PairPairLJSDKCommon();
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual void init_style();
virtual void init_list(int, class NeighList *);
virtual double init_one(int, int);
virtual void write_restart(FILE *);
virtual void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual double memory_usage();
protected:
// coarse grain flags
int **cg_type;
// lennard jones parameters
double cut_lj_global, **cutsq, **cut_lj;
double **epsilon, **sigma;
double **lj1, **lj2, **lj3, **lj4, **offset;
// coulomb parameters
int allocated_coul; // 0/1 = whether coulomb arrays are allocated
double cut_coul_global, cut_coulsq_global, g_ewald;
// tables
double tabinnersq;
double *rtable,*drtable,*ftable,*dftable,*ctable,*dctable;
double *etable,*detable,*ptable,*dptable,*vtable,*dvtable;
int ncoulshiftbits,ncoulmask;
// methods
virtual void allocate();
private:
// disable default constructor
PairLJSDKCommon();
}
#endif
#endif

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