forked from lijiext/lammps
82 lines
2.3 KiB
C++
82 lines
2.3 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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_bond.h"
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#include <mpi.h>
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#include "bond.h"
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#include "update.h"
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#include "force.h"
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#include "bond_hybrid.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg),
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emine(NULL)
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{
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if (narg != 3) error->all(FLERR,"Illegal compute bond 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 bond style hybrid exists
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bond = (BondHybrid *) force->bond_match("hybrid");
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if (!bond)
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error->all(FLERR,"Bond style for compute bond command is not hybrid");
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size_vector = nsub = bond->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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ComputeBond::~ComputeBond()
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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 ComputeBond::init()
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{
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// recheck bond style in case it has been changed
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bond = (BondHybrid *) force->bond_match("hybrid");
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if (!bond)
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error->all(FLERR,"Bond style for compute bond command is not hybrid");
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if (bond->nstyles != nsub)
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error->all(FLERR,"Bond style for compute bond command has changed");
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}
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/* ---------------------------------------------------------------------- */
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void ComputeBond::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++)
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emine[i] = bond->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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