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lj_sdk_common.h
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Sat, Jun 8, 13:38

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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