46 lines
1.7 KiB
C++
46 lines
1.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "fix_npt.h"
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#include "error.h"
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#include "modify.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) : FixNH(lmp, narg, arg)
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{
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if (!tstat_flag) error->all(FLERR, "Temperature control must be used with fix npt");
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if (!pstat_flag) error->all(FLERR, "Pressure control must be used with fix npt");
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// create a new compute temp style
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// id = fix-ID + temp
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// compute group = all since pressure is always global (group all)
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// and thus its KE/temperature contribution should use group all
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id_temp = utils::strdup(std::string(id) + "_temp");
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modify->add_compute(fmt::format("{} all temp", id_temp));
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tcomputeflag = 1;
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// create a new compute pressure style
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// id = fix-ID + press, compute group = all
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// pass id_temp as 4th arg to pressure constructor
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id_press = utils::strdup(std::string(id) + "_press");
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modify->add_compute(fmt::format("{} all pressure {}", id_press, id_temp));
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pcomputeflag = 1;
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}
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