1 // -*- C++ -*-
2 //
3 // NeighborLocatorInterface.h: Fake "python" interface to OpenKIM versions
4 // of the neighbor locators.
5 //
6 // Copyright (C) 2012-2013 Jakob Schiotz and the Department of Physics,
7 // Technical University of Denmark. Email: schiotz@fysik.dtu.dk
8 //
9 // This file is part of Asap version 3.
10 // Asap is released under the GNU Lesser Public License (LGPL) version 3.
11 // However, the parts of Asap distributed within the OpenKIM project
12 // (including this file) are also released under the Common Development
13 // and Distribution License (CDDL) version 1.0.
14 //
15 // This program is free software: you can redistribute it and/or
16 // modify it under the terms of the GNU Lesser General Public License
17 // version 3 as published by the Free Software Foundation. Permission
18 // to use other versions of the GNU Lesser General Public License may
19 // granted by Jakob Schiotz or the head of department of the
20 // Department of Physics, Technical University of Denmark, as
21 // described in section 14 of the GNU General Public License.
22 //
23 // This program is distributed in the hope that it will be useful,
24 // but WITHOUT ANY WARRANTY; without even the implied warranty of
25 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
26 // GNU General Public License for more details.
27 //
28 // You should have received a copy of the GNU General Public License
29 // and the GNU Lesser Public License along with this program. If not,
30 // see <http://www.gnu.org/licenses/>.
31
32
33
34 #include "KimAsapPython.h"
35 #include "NeighborCellLocator.h"
36
37 namespace ASAPSPACE {
38
PyAsap_NewNeighborCellLocator(KimAtoms * atoms,double rCut,double driftfactor)39 PyAsap_NeighborLocatorObject *PyAsap_NewNeighborCellLocator(KimAtoms *atoms,
40 double rCut, double driftfactor)
41 {
42 PyAsap_NeighborLocatorObject *self;
43
44 self = (PyAsap_NeighborLocatorObject*) malloc(sizeof(PyAsap_NeighborLocatorObject));
45
46 if (self == NULL)
47 throw AsapError("OOPS XXXX");
48
49 self->weakrefs = NULL;
50 self->fulllist = false;
51 self->cobj = new NeighborCellLocator(atoms, rCut, driftfactor);
52 if (self->cobj == NULL)
53 {
54 CHECKREF(self);
55 Py_DECREF(self);
56 throw AsapError("Failed to create a new NeighborCellLocator object.");
57 }
58 return self;
59 }
60
61 } // end namespace
62