Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/src/BODY/fix_nvt_body.cpp
3db8850f0992lammm-master-deprecated

Last Change
Raw File

fix_nvt_body.cpp
View Options

/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Trung Dac Nguyen (ndactrung@gmail.com)
------------------------------------------------------------------------- */
#include <string.h>
#include "fix_nvt_body.h"
#include "group.h"
#include "modify.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixNVTBody::FixNVTBody(LAMMPS *lmp, int narg, char **arg) :
FixNHBody(lmp, narg, arg)
{
if (!tstat_flag)
error->all(FLERR,"Temperature control must be used with fix nvt/body");
if (pstat_flag)
error->all(FLERR,"Pressure control can not be used with fix nvt/body");
// create a new compute temp style
// id = fix-ID + temp
int n = strlen(id) + 6;
id_temp = new char[n];
strcpy(id_temp,id);
strcat(id_temp,"_temp");
char **newarg = new char*[3];
newarg[0] = id_temp;
newarg[1] = group->names[igroup];
newarg[2] = (char *) "temp/body";
modify->add_compute(3,newarg);
delete [] newarg;
tflag = 1;
}
c4science · Help