58 lines
1.8 KiB
C++
58 lines
1.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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 <cstring>
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#include "modify.h"
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#include "error.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) :
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FixNH(lmp, narg, arg)
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{
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if (!tstat_flag)
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error->all(FLERR,"Temperature control must be used with fix npt");
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if (!pstat_flag)
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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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std::string tcmd = id + std::string("_temp");
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id_temp = new char[tcmd.size()+1];
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strcpy(id_temp,tcmd.c_str());
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tcmd += " all temp";
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modify->add_compute(tcmd);
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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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std::string pcmd = id + std::string("_press");
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id_press = new char[pcmd.size()+1];
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strcpy(id_press,pcmd.c_str());
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pcmd += " all pressure " + std::string(id_temp);
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modify->add_compute(pcmd);
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pcomputeflag = 1;
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}
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