75 lines
2.2 KiB
C++
75 lines
2.2 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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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 "compute_erotate_rigid.h"
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#include "error.h"
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#include "fix.h"
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#include "fix_rigid.h"
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#include "fix_rigid_small.h"
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#include "force.h"
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#include "modify.h"
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#include "update.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeERotateRigid::ComputeERotateRigid(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), rfix(nullptr)
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{
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if (narg != 4) error->all(FLERR,"Illegal compute erotate/rigid command");
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scalar_flag = 1;
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extscalar = 1;
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rfix = utils::strdup(arg[3]);
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}
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/* ---------------------------------------------------------------------- */
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ComputeERotateRigid::~ComputeERotateRigid()
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{
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delete [] rfix;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeERotateRigid::init()
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{
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irfix = modify->find_fix(rfix);
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if (irfix < 0)
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error->all(FLERR,"Fix ID for compute erotate/rigid does not exist");
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if (strncmp(modify->fix[irfix]->style,"rigid",5))
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error->all(FLERR,"Compute erotate/rigid with non-rigid fix-ID");
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}
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/* ---------------------------------------------------------------------- */
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double ComputeERotateRigid::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
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if (strstr(modify->fix[irfix]->style,"/small")) {
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scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_erotational();
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} else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_erotational();
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}
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scalar *= force->mvv2e;
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return scalar;
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}
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