78 lines
2.4 KiB
C++
78 lines
2.4 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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 "compute_angle.h"
|
|
|
|
#include "angle.h"
|
|
#include "angle_hybrid.h"
|
|
#include "error.h"
|
|
#include "force.h"
|
|
#include "update.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeAngle::ComputeAngle(LAMMPS *lmp, int narg, char **arg) :
|
|
Compute(lmp, narg, arg), emine(nullptr)
|
|
{
|
|
if (narg != 3) error->all(FLERR, "Illegal compute angle command");
|
|
|
|
vector_flag = 1;
|
|
extvector = 1;
|
|
peflag = 1;
|
|
timeflag = 1;
|
|
|
|
// check if bond style hybrid exists
|
|
|
|
angle = dynamic_cast<AngleHybrid *>(force->angle_match("hybrid"));
|
|
if (!angle) error->all(FLERR, "Angle style for compute angle command is not hybrid");
|
|
size_vector = nsub = angle->nstyles;
|
|
|
|
emine = new double[nsub];
|
|
vector = new double[nsub];
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
ComputeAngle::~ComputeAngle()
|
|
{
|
|
delete[] emine;
|
|
delete[] vector;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeAngle::init()
|
|
{
|
|
// recheck angle style in case it has been changed
|
|
|
|
angle = dynamic_cast<AngleHybrid *>(force->angle_match("hybrid"));
|
|
if (!angle) error->all(FLERR, "Angle style for compute angle command is not hybrid");
|
|
if (angle->nstyles != nsub)
|
|
error->all(FLERR, "Angle style for compute angle command has changed");
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void ComputeAngle::compute_vector()
|
|
{
|
|
invoked_vector = update->ntimestep;
|
|
if (update->eflag_global != invoked_vector)
|
|
error->all(FLERR, Error::NOLASTLINE, "Energy was not tallied on needed timestep{}", utils::errorurl(22));
|
|
|
|
for (int i = 0; i < nsub; i++) emine[i] = angle->styles[i]->energy;
|
|
|
|
MPI_Allreduce(emine, vector, nsub, MPI_DOUBLE, MPI_SUM, world);
|
|
}
|