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lj_sdk_common.h
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Sat, Oct 5, 01:00
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rLAMMPS lammps
lj_sdk_common.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Common data for the Shinoda, DeVane, Klein (SDK) coarse grain model
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifndef LMP_LJ_SDK_COMMON_H
#define LMP_LJ_SDK_COMMON_H
#include <string.h>
namespace
LAMMPS_NS
{
namespace
LJSDKParms
{
// LJ type flags. list of supported LJ exponent combinations
enum
{
LJ_NOT_SET
=
0
,
LJ9_6
,
LJ12_4
,
LJ12_6
,
NUM_LJ_TYPES
};
static
int
find_lj_type
(
const
char
*
label
,
const
char
*
const
*
const
list
)
{
for
(
int
i
=
0
;
i
<
NUM_LJ_TYPES
;
++
i
)
if
(
strcmp
(
label
,
list
[
i
])
==
0
)
return
i
;
return
LJ_NOT_SET
;
}
static
const
char
*
const
lj_type_list
[]
=
{
"none"
,
"lj9_6"
,
"lj12_4"
,
"lj12_6"
};
static
const
double
lj_prefact
[]
=
{
0.0
,
6.75
,
2.59807621135332
,
4.0
};
static
const
double
lj_pow1
[]
=
{
0.0
,
9.00
,
12.0
,
12.0
};
static
const
double
lj_pow2
[]
=
{
0.0
,
6.00
,
4.0
,
6.0
};
}}
#endif
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