58 lines
1.9 KiB
C++
58 lines
1.9 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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/* ----------------------------------------------------------------------
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Contributing author: Aidan Thompson (SNL)
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------------------------------------------------------------------------- */
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#include "mliap_descriptor.h"
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#include "memory.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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MLIAPDescriptor::MLIAPDescriptor(LAMMPS *lmp) :
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Pointers(lmp), ndescriptors(0), nelements(0), elements(nullptr), cutsq(nullptr),
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radelem(nullptr), wjelem(nullptr)
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{
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cutmax = 0.0;
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allocated_elements = 0;
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}
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/* ---------------------------------------------------------------------- */
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MLIAPDescriptor::~MLIAPDescriptor()
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{
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if (allocated_elements)
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for (int i = 0; i < nelements; i++) delete[] elements[i];
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delete[] elements;
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memory->destroy(cutsq);
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memory->destroy(radelem);
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memory->destroy(wjelem);
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}
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/* ----------------------------------------------------------------------
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memory usage
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------------------------------------------------------------------------- */
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double MLIAPDescriptor::memory_usage()
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{
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double bytes = (double) nelements * sizeof(double); // radelem
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bytes += (double) nelements * sizeof(double); // welem
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bytes += (double) nelements * nelements * sizeof(double); // cutsq
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return bytes;
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}
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