44 lines
1.6 KiB
C++
44 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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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/* ----------------------------------------------------------------------
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Common data for the Shinoda, DeVane, Klein (SDK) coarse grain model
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#ifndef LMP_LJ_SDK_COMMON_H
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#define LMP_LJ_SDK_COMMON_H
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#include <string.h>
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namespace LAMMPS_NS {
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namespace LJSDKParms {
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// LJ type flags. list of supported LJ exponent combinations
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enum {LJ_NOT_SET=0, LJ9_6, LJ12_4, LJ12_6, NUM_LJ_TYPES};
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static int find_lj_type(const char *label,
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const char * const * const list) {
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for (int i=0; i < NUM_LJ_TYPES; ++i)
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if (strcmp(label,list[i]) == 0) return i;
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return LJ_NOT_SET;
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}
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static const char * const lj_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6"};
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static const double lj_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0};
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static const double lj_pow1[] = {0.0, 9.00, 12.0, 12.0};
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static const double lj_pow2[] = {0.0, 6.00, 4.0, 6.0};
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}}
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#endif
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