50 lines
1.6 KiB
C++
50 lines
1.6 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://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 "fix_nvt_body.h"
|
|
#include <cstring>
|
|
|
|
#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
|
|
|
|
std::string tcmd = id + std::string("_temp");
|
|
id_temp = new char[tcmd.size()+1];
|
|
strcpy(id_temp,tcmd.c_str());
|
|
|
|
tcmd += fmt::format(" {} temp/body",group->names[igroup]);
|
|
modify->add_compute(tcmd);
|
|
tcomputeflag = 1;
|
|
}
|