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lammps/src/USER-SMD/compute_smd_internal_energy.cpp
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compute_smd_internal_energy.cpp
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/* ----------------------------------------------------------------------
*
* *** Smooth Mach Dynamics ***
*
* This file is part of the USER-SMD package for LAMMPS.
* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
*
* ----------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 <string.h>
#include "compute_smd_internal_energy.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeSMDInternalEnergy::ComputeSMDInternalEnergy(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR,"Illegal compute smd/internal_energy command");
if (atom->e_flag != 1) error->all(FLERR,"compute smd/internal_energy command requires atom_style with internal_energy (e.g. smd)");
peratom_flag = 1;
size_peratom_cols = 0;
nmax = 0;
internal_energy_vector = NULL;
}
/* ---------------------------------------------------------------------- */
ComputeSMDInternalEnergy::~ComputeSMDInternalEnergy()
{
memory->sfree(internal_energy_vector);
}
/* ---------------------------------------------------------------------- */
void ComputeSMDInternalEnergy::init()
{
int count = 0;
for (int i = 0; i < modify->ncompute; i++)
if (strcmp(modify->compute[i]->style,"smd/internal_energy") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one compute smd/internal_energy");
}
/* ---------------------------------------------------------------------- */
void ComputeSMDInternalEnergy::compute_peratom()
{
invoked_peratom = update->ntimestep;
// grow rhoVector array if necessary
if (atom->nmax > nmax) {
memory->sfree(internal_energy_vector);
nmax = atom->nmax;
internal_energy_vector = (double *) memory->smalloc(nmax*sizeof(double),"atom:internal_energy_vector");
vector_atom = internal_energy_vector;
}
double *e = atom->e;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
internal_energy_vector[i] = e[i];
}
else {
internal_energy_vector[i] = 0.0;
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double ComputeSMDInternalEnergy::memory_usage()
{
double bytes = nmax * sizeof(double);
return bytes;
}
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