2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
35 template <T> class shared_ptr /NoDefaultCtors/ {
37 #include <boost/shared_ptr.hpp>
38 using namespace boost;
42 typedef shared_ptr<TrajectoryAnalysisModule> TrajectoryAnalysisModulePointer;
45 %MappedType py_shared_ptr<TYPE> /NoRelease/ {
47 #include <boost/shared_ptr.hpp>
48 template <typename T> using py_shared_ptr = boost::shared_ptr<T>;
52 PyObject *wrp = sipConvertFromType(sipCpp->get(), sipType_TYPE, NULL);
53 PyObject *ptr = sipConvertFromNewType(sipCpp, sipType_TYPEPointer, wrp);
59 // Make it impossible to convert into this type
63 GMX_ASSERT(true, "Converting something into shared_ptr. This should not happen!");
70 #include "gromacs/trajectoryanalysis/modules/angle.h"
71 using namespace gmx::analysismodules;
75 static const char* name /NoSetter/;
76 static const char* shortDescription /NoSetter/;
77 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;
82 #include "gromacs/trajectoryanalysis/modules/distance.h"
83 using namespace gmx::analysismodules;
87 static const char* name /NoSetter/;
88 static const char* shortDescription /NoSetter/;
89 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;
92 class FreeVolumeInfo {
94 #include "gromacs/trajectoryanalysis/modules/freevolume.h"
95 using namespace gmx::analysismodules;
99 static const char* name /NoSetter/;
100 static const char* shortDescription /NoSetter/;
101 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;
104 class PairDistanceInfo {
106 #include "gromacs/trajectoryanalysis/modules/pairdist.h"
107 using namespace gmx::analysismodules;
111 static const char* name /NoSetter/;
112 static const char* shortDescription /NoSetter/;
113 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;
118 #include "gromacs/trajectoryanalysis/modules/rdf.h"
119 using namespace gmx::analysismodules;
123 static const char* name /NoSetter/;
124 static const char* shortDescription /NoSetter/;
125 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;
130 #include "gromacs/trajectoryanalysis/modules/sasa.h"
131 using namespace gmx::analysismodules;
135 static const char* name /NoSetter/;
136 static const char* shortDescription /NoSetter/;
137 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;
142 #include "gromacs/trajectoryanalysis/modules/select.h"
143 using namespace gmx::analysismodules;
147 static const char* name /NoSetter/;
148 static const char* shortDescription /NoSetter/;
149 static py_shared_ptr<TrajectoryAnalysisModule> create() /Factory/;