// -*- C++ -*- // // NeighborLocatorInterface.h: Fake "python" interface to OpenKIM versions // of the neighbor locators. // // Copyright (C) 2012-2013 Jakob Schiotz and the Department of Physics, // Technical University of Denmark. Email: schiotz@fysik.dtu.dk // // This file is part of Asap version 3. // Asap is released under the GNU Lesser Public License (LGPL) version 3. // However, the parts of Asap distributed within the OpenKIM project // (including this file) are also released under the Common Development // and Distribution License (CDDL) version 1.0. // // This program is free software: you can redistribute it and/or // modify it under the terms of the GNU Lesser General Public License // version 3 as published by the Free Software Foundation. Permission // to use other versions of the GNU Lesser General Public License may // granted by Jakob Schiotz or the head of department of the // Department of Physics, Technical University of Denmark, as // described in section 14 of the GNU General Public License. // // This program is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU General Public License for more details. // // You should have received a copy of the GNU General Public License // and the GNU Lesser Public License along with this program. If not, // see . #include "KimAsapPython.h" #include "NeighborCellLocator.h" namespace ASAPSPACE { PyAsap_NeighborLocatorObject *PyAsap_NewNeighborCellLocator(KimAtoms *atoms, double rCut, double driftfactor) { PyAsap_NeighborLocatorObject *self; self = (PyAsap_NeighborLocatorObject*) malloc(sizeof(PyAsap_NeighborLocatorObject)); if (self == NULL) throw AsapError("OOPS XXXX"); self->weakrefs = NULL; self->fulllist = false; self->cobj = new NeighborCellLocator(atoms, rCut, driftfactor); if (self->cobj == NULL) { CHECKREF(self); Py_DECREF(self); throw AsapError("Failed to create a new NeighborCellLocator object."); } return self; } } // end namespace