rename MLIAP package to ML-IAP

src/ML-IAP/mliap_descriptor.cpp

@@ -0,0 +1,55 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Aidan Thompson (SNL)
+------------------------------------------------------------------------- */
+
+#include "mliap_descriptor.h"
+
+#include "memory.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+MLIAPDescriptor::MLIAPDescriptor(LAMMPS *lmp) :
+    Pointers(lmp), ndescriptors(0), nelements(0), elements(nullptr), cutsq(nullptr),
+    radelem(nullptr), wjelem(nullptr)
+{
+  cutmax = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+MLIAPDescriptor::~MLIAPDescriptor()
+{
+  for (int i = 0; i < nelements; i++) delete[] elements[i];
+  delete[] elements;
+  memory->destroy(cutsq);
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+}
+
+/* ----------------------------------------------------------------------
+   memory usage
+------------------------------------------------------------------------- */
+
+double MLIAPDescriptor::memory_usage()
+{
+  double bytes = (double)nelements*sizeof(double);      // radelem
+  bytes += (double)nelements*sizeof(double);            // welem
+  bytes += (double)nelements*nelements*sizeof(double);  // cutsq
+
+  return bytes;
+}