fix_nvt_sphere.cpp
b0861454f53blammps-icms

fix_nvt_sphere.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.
			------------------------------------------------------------------------- */

			#include "string.h"
			#include "fix_nvt_sphere.h"
			#include "group.h"
			#include "modify.h"
			#include "error.h"

			using namespace LAMMPS_NS;
			using namespace FixConst;

			/* ---------------------------------------------------------------------- */

			FixNVTSphere::FixNVTSphere(LAMMPS lmp, int narg, char *arg) :
			FixNHSphere(lmp, narg, arg)
			{
			if (!tstat_flag)
			error->all(FLERR,"Temperature control must be used with fix nvt/sphere");
			if (pstat_flag)
			error->all(FLERR,"Pressure control can not be used with fix nvt/sphere");

			// 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/sphere";

			modify->add_compute(3,newarg);
			delete [] newarg;
			tflag = 1;
			}