/* ---------------------------------------------------------------------- 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.h" #include "group.h" #include "modify.h" #include "error.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ FixNVT::FixNVT(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg) { if (!tstat_flag) error->all(FLERR,"Temperature control must be used with fix nvt"); if (pstat_flag) error->all(FLERR,"Pressure control can not be used with fix nvt"); // 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"; modify->add_compute(3,newarg); delete [] newarg; tflag = 1; }