78 lines
2.4 KiB
C++
78 lines
2.4 KiB
C++
/* ----------------------------------------------------------------------
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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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#include "compute_improper.h"
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#include "error.h"
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#include "force.h"
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#include "improper.h"
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#include "improper_hybrid.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), emine(nullptr)
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{
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if (narg != 3) error->all(FLERR, "Illegal compute improper command");
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vector_flag = 1;
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extvector = 1;
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peflag = 1;
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timeflag = 1;
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// check if improper style hybrid exists
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improper = dynamic_cast<ImproperHybrid *>(force->improper_match("hybrid"));
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if (!improper) error->all(FLERR, "Improper style for compute improper command is not hybrid");
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size_vector = nsub = improper->nstyles;
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emine = new double[nsub];
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vector = new double[nsub];
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}
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/* ---------------------------------------------------------------------- */
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ComputeImproper::~ComputeImproper()
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{
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delete[] emine;
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delete[] vector;
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}
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/* ---------------------------------------------------------------------- */
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void ComputeImproper::init()
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{
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// recheck improper style in case it has been changed
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improper = dynamic_cast<ImproperHybrid *>(force->improper_match("hybrid"));
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if (!improper) error->all(FLERR, "Improper style for compute improper command is not hybrid");
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if (improper->nstyles != nsub)
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error->all(FLERR, "Improper style for compute improper command has changed");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeImproper::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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for (int i = 0; i < nsub; i++) emine[i] = improper->styles[i]->energy;
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MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
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}
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