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lammps/src/RIGID/compute_erotate_rigid.cpp
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compute_erotate_rigid.cpp
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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.
------------------------------------------------------------------------- */
#include <mpi.h>
#include <string.h>
#include "compute_erotate_rigid.h"
#include "update.h"
#include "force.h"
#include "modify.h"
#include "fix.h"
#include "fix_rigid.h"
#include "fix_rigid_small.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeERotateRigid::ComputeERotateRigid(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 4) error->all(FLERR,"Illegal compute erotate/rigid command");
scalar_flag = 1;
extscalar = 1;
int n = strlen(arg[3]) + 1;
rfix = new char[n];
strcpy(rfix,arg[3]);
}
/* ---------------------------------------------------------------------- */
ComputeERotateRigid::~ComputeERotateRigid()
{
delete [] rfix;
}
/* ---------------------------------------------------------------------- */
void ComputeERotateRigid::init()
{
irfix = modify->find_fix(rfix);
if (irfix < 0)
error->all(FLERR,"Fix ID for compute erotate/rigid does not exist");
int flag = 1;
if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0) flag = 0;
else if (strstr(modify->fix[irfix]->style,"rigid")) flag = 0;
if (flag) error->all(FLERR,"Compute erotate/rigid with non-rigid fix-ID");
}
/* ---------------------------------------------------------------------- */
double ComputeERotateRigid::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0)
scalar = ((FixRigidSmall *) modify->fix[irfix])->extract_erotational();
else if (strstr(modify->fix[irfix]->style,"rigid"))
scalar = ((FixRigid *) modify->fix[irfix])->extract_erotational();
scalar *= force->mvv2e;
return scalar;
}
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