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cg_cmm_parms.cpp
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Thu, Jul 18, 11:23

cg_cmm_parms.cpp
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Common parameters for the CMM coarse grained MD potentials.
Contributing author: Axel Kohlmeyer <akohlmey@gmail.com>
------------------------------------------------------------------------- */
#include "cg_cmm_parms.h"
#include "string.h"
using namespace LAMMPS_NS;
/* static constant class members */
const char * const CGCMMParms::cg_type_list[] = {"none", "lj9_6", "lj12_4", "lj12_6"};
const double CGCMMParms::cg_prefact[] = {0.0, 6.75, 2.59807621135332, 4.0};
const double CGCMMParms::cg_pow1[] = {0.0, 9.0, 12.0, 12.0};
const double CGCMMParms::cg_pow2[] = {0.0, 6.0, 4.0, 6.0};
/* ---------------------------------------------------------------------- */
int CGCMMParms::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;
}
/* ---------------------------------------------------------------------- */

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