/* ---------------------------------------------------------------------- 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 "fix_nvt.h" #include #include #include "group.h" #include "modify.h" #include "error.h" #include "fmt/format.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 std::string tcmd = id + std::string("_temp"); id_temp = new char[tcmd.size()+1]; strcpy(id_temp,tcmd.c_str()); tcmd += fmt::format(" {} temp",group->names[igroup]); modify->add_compute(tcmd); tcomputeflag = 1; }