lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Trung Dac Nguyen (ORNL)
   references: Kamberaj et al., J. Chem. Phys. 122, 224114 (2005)
               Miller et al., J Chem Phys. 116, 8649-8659 (2002)
------------------------------------------------------------------------- */

#include "fix_rigid_nvt_small.h"
#include "error.h"

using namespace LAMMPS_NS;

/* ---------------------------------------------------------------------- */

FixRigidNVTSmall::FixRigidNVTSmall(LAMMPS *lmp, int narg, char **arg) :
  FixRigidNHSmall(lmp, narg, arg)
{
  // other settings are made by parent

  scalar_flag = 1;
  restart_global = 1;
  extscalar = 1;

  // error checking
  // convert input period to frequency

  if (tstat_flag == 0)
    error->all(FLERR,"Did not set temp for fix rigid/nvt/small");
  if (t_start < 0.0 || t_stop <= 0.0)
    error->all(FLERR,"Target temperature for fix rigid/nvt/small cannot be 0.0");
  if (t_period <= 0.0) error->all(FLERR,"Fix rigid/nvt/small period must be > 0.0");
  t_freq = 1.0 / t_period;

  if (t_chain < 1) error->all(FLERR,"Fix rigid nvt/small t_chain should not be less than 1");
  if (t_iter < 1) error->all(FLERR,"Fix rigid nvt/small t_iter should not be less than 1");
  if (t_order != 3 && t_order != 5)
    error->all(FLERR,"Fix rigid nvt/small t_order must be 3 or 5");
}