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lammps/src/compute_dihedral.cpp
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compute_dihedral.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_dihedral.h"
#include "update.h"
#include "force.h"
#include "dihedral_hybrid.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeDihedral::ComputeDihedral(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
emine(NULL)
{
if (narg != 3) error->all(FLERR,"Illegal compute dihedral command");
vector_flag = 1;
extvector = 1;
peflag = 1;
timeflag = 1;
// check if dihedral style hybrid exists
dihedral = (DihedralHybrid *) force->dihedral_match("hybrid");
if (!dihedral)
error->all(FLERR,
"Dihedral style for compute dihedral command is not hybrid");
size_vector = nsub = dihedral->nstyles;
emine = new double[nsub];
vector = new double[nsub];
}
/* ---------------------------------------------------------------------- */
ComputeDihedral::~ComputeDihedral()
{
delete [] emine;
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputeDihedral::init()
{
// recheck dihedral style in case it has been changed
dihedral = (DihedralHybrid *) force->dihedral_match("hybrid");
if (!dihedral)
error->all(FLERR,
"Dihedral style for compute dihedral command is not hybrid");
if (dihedral->nstyles != nsub)
error->all(FLERR,"Dihedral style for compute dihedral command has changed");
}
/* ---------------------------------------------------------------------- */
void ComputeDihedral::compute_vector()
{
invoked_vector = update->ntimestep;
if (update->eflag_global != invoked_vector)
error->all(FLERR,"Energy was not tallied on needed timestep");
for (int i = 0; i < nsub; i++)
emine[i] = dihedral->styles[i]->energy;
MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
}
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