85 lines
3.0 KiB
C++
85 lines
3.0 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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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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/* ----------------------------------------------------------------------
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Contributing author: Tony Sheh (U Michigan), Trung Dac Nguyen (U Michigan)
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references: Kamberaj et al., J. Chem. Phys. 122, 224114 (2005)
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Miller et al., J Chem Phys. 116, 8649-8659 (2002)
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------------------------------------------------------------------------- */
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#include "fix_rigid_npt_omp.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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/* ---------------------------------------------------------------------- */
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FixRigidNPTOMP::FixRigidNPTOMP(LAMMPS *lmp, int narg, char **arg) :
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FixRigidNHOMP(lmp, narg, arg)
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{
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// other setting are made by parent
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scalar_flag = 1;
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restart_global = 1;
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extscalar = 1;
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// error checks
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if (tstat_flag == 0 || pstat_flag == 0)
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error->all(FLERR,"Did not set temp or press for fix rigid/npt/omp");
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if (t_start <= 0.0 || t_stop <= 0.0)
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error->all(FLERR,"Target temperature for fix rigid/npt/omp cannot be 0.0");
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if (p_start[0] < 0.0 || p_start[1] < 0.0 || p_start[2] < 0.0 ||
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p_stop[0] < 0.0 || p_stop[1] < 0.0 || p_stop[2] < 0.0)
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error->all(FLERR,"Target pressure for fix rigid/npt/omp cannot be 0.0");
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if (t_period <= 0.0) error->all(FLERR,"Fix rigid/npt/omp period must be > 0.0");
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// thermostat chain parameters
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if (t_chain < 1) error->all(FLERR,"Illegal fix_modify command");
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if (t_iter < 1) error->all(FLERR,"Illegal fix_modify command");
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if (t_order != 3 && t_order != 5)
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error->all(FLERR,"Fix_modify order must be 3 or 5");
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// convert input periods to frequency
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t_freq = 0.0;
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p_freq[0] = p_freq[1] = p_freq[2] = 0.0;
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t_freq = 1.0 / t_period;
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if (p_flag[0]) p_freq[0] = 1.0 / p_period[0];
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if (p_flag[1]) p_freq[1] = 1.0 / p_period[1];
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if (p_flag[2]) p_freq[2] = 1.0 / p_period[2];
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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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