#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2010,2011,2012, by the GROMACS development team, led by
+# Copyright (c) 2010,2011,2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
gmx_add_unit_test(SelectionUnitTests selection-test
selectioncollection.cpp
- selectionoption.cpp)
+ selectionoption.cpp
+ toputils.cpp)
*/
#include <gtest/gtest.h>
-#include "gromacs/legacyheaders/smalloc.h"
-#include "gromacs/legacyheaders/statutil.h"
-#include "gromacs/legacyheaders/tpxio.h"
-#include "gromacs/legacyheaders/vec.h"
-
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/options.h"
#include "gromacs/selection/selectioncollection.h"
#include "testutils/testfilemanager.h"
#include "testutils/testoptions.h"
+#include "toputils.h"
+
namespace
{
static int s_debugLevel;
SelectionCollectionTest();
- ~SelectionCollectionTest();
void setAtomCount(int natoms)
{
gmx::SelectionList sel_;
t_topology *top_;
t_trxframe *frame_;
+
+ private:
+ gmx::test::TopologyManager topManager_;
};
int SelectionCollectionTest::s_debugLevel = 0;
gmx::test::parseTestOptions(&options);
}
-
SelectionCollectionTest::SelectionCollectionTest()
: top_(NULL), frame_(NULL)
{
+ topManager_.requestFrame();
sc_.setDebugLevel(s_debugLevel);
sc_.setReferencePosType("atom");
sc_.setOutputPosType("atom");
}
-
-SelectionCollectionTest::~SelectionCollectionTest()
-{
- if (top_ != NULL)
- {
- free_t_atoms(&top_->atoms, TRUE);
- done_top(top_);
- sfree(top_);
- }
-
- if (frame_ != NULL)
- {
- sfree(frame_->x);
- sfree(frame_);
- }
-}
-
-
void
SelectionCollectionTest::loadTopology(const char *filename)
{
- char title[STRLEN];
- int ePBC;
- rvec *xtop;
- matrix box;
-
- snew(top_, 1);
- read_tps_conf(gmx::test::TestFileManager::getInputFilePath(filename).c_str(),
- title, top_, &ePBC, &xtop, NULL, box, FALSE);
-
- snew(frame_, 1);
- frame_->flags = TRX_NEED_X;
- frame_->natoms = top_->atoms.nr;
- frame_->bX = TRUE;
- snew(frame_->x, frame_->natoms);
- memcpy(frame_->x, xtop, sizeof(*frame_->x) * frame_->natoms);
- frame_->bBox = TRUE;
- copy_mat(box, frame_->box);
-
- sfree(xtop);
+ topManager_.loadTopology(filename);
+ top_ = topManager_.topology();
+ frame_ = topManager_.frame();
ASSERT_NO_THROW_GMX(sc_.setTopology(top_, -1));
}
*/
#include <gtest/gtest.h>
-#include "gromacs/legacyheaders/smalloc.h"
-#include "gromacs/legacyheaders/tpxio.h"
-
#include "gromacs/options/options.h"
#include "gromacs/options/optionsassigner.h"
#include "gromacs/selection/selection.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
+#include "toputils.h"
+
using gmx::test::TestFileManager;
namespace
{
public:
SelectionOptionTestBase();
- ~SelectionOptionTestBase();
void setManager();
void loadTopology(const char *filename);
gmx::SelectionCollection sc_;
gmx::SelectionOptionManager manager_;
gmx::Options options_;
- t_topology *top_;
+
+ private:
+ gmx::test::TopologyManager topManager_;
};
SelectionOptionTestBase::SelectionOptionTestBase()
- : manager_(&sc_), options_(NULL, NULL), top_(NULL)
+ : manager_(&sc_), options_(NULL, NULL)
{
sc_.setReferencePosType("atom");
sc_.setOutputPosType("atom");
}
-SelectionOptionTestBase::~SelectionOptionTestBase()
-{
- if (top_ != NULL)
- {
- free_t_atoms(&top_->atoms, TRUE);
- done_top(top_);
- sfree(top_);
- }
-}
-
void SelectionOptionTestBase::setManager()
{
setManagerForSelectionOptions(&options_, &manager_);
}
-
void SelectionOptionTestBase::loadTopology(const char *filename)
{
- char title[STRLEN];
- int ePBC;
- matrix box;
-
- snew(top_, 1);
- read_tps_conf(gmx::test::TestFileManager::getInputFilePath(filename).c_str(),
- title, top_, &ePBC, NULL, NULL, box, FALSE);
+ topManager_.loadTopology(filename);
- ASSERT_NO_THROW_GMX(sc_.setTopology(top_, -1));
+ ASSERT_NO_THROW_GMX(sc_.setTopology(topManager_.topology(), -1));
}
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * David van der Spoel, Berk Hess, Erik Lindahl, and including many
+ * others, as listed in the AUTHORS file in the top-level source
+ * directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS 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
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Implements test helper routines from toputils.h.
+ *
+ * \author Teemu Murtola <teemu.murtola@gmail.com>
+ * \ingroup module_selection
+ */
+#include "toputils.h"
+
+#include <cstring>
+
+#include "gromacs/legacyheaders/smalloc.h"
+#include "gromacs/legacyheaders/statutil.h"
+#include "gromacs/legacyheaders/tpxio.h"
+#include "gromacs/legacyheaders/vec.h"
+
+#include "gromacs/utility/gmxassert.h"
+
+#include "testutils/testfilemanager.h"
+
+namespace gmx
+{
+namespace test
+{
+
+TopologyManager::TopologyManager()
+ : top_(NULL), frame_(NULL)
+{
+}
+
+TopologyManager::~TopologyManager()
+{
+ if (top_ != NULL)
+ {
+ free_t_atoms(&top_->atoms, TRUE);
+ done_top(top_);
+ sfree(top_);
+ }
+
+ if (frame_ != NULL)
+ {
+ sfree(frame_->x);
+ sfree(frame_);
+ }
+}
+
+void TopologyManager::requestFrame()
+{
+ GMX_RELEASE_ASSERT(top_ == NULL,
+ "Frame must be requested before initializing topology");
+ if (frame_ == NULL)
+ {
+ snew(frame_, 1);
+ }
+}
+
+void TopologyManager::loadTopology(const char *filename)
+{
+ char title[STRLEN];
+ int ePBC;
+ rvec *xtop = NULL;
+ matrix box;
+
+ GMX_RELEASE_ASSERT(top_ == NULL, "Topology initialized more than once");
+ snew(top_, 1);
+ read_tps_conf(gmx::test::TestFileManager::getInputFilePath(filename).c_str(),
+ title, top_, &ePBC, frame_ != NULL ? &xtop : NULL,
+ NULL, box, FALSE);
+
+ if (frame_ != NULL)
+ {
+ frame_->flags = TRX_NEED_X;
+ frame_->natoms = top_->atoms.nr;
+ frame_->bX = TRUE;
+ snew(frame_->x, frame_->natoms);
+ std::memcpy(frame_->x, xtop, sizeof(*frame_->x) * frame_->natoms);
+ frame_->bBox = TRUE;
+ copy_mat(box, frame_->box);
+ }
+
+ sfree(xtop);
+}
+
+} // namespace test
+} // namespace gmx
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * David van der Spoel, Berk Hess, Erik Lindahl, and including many
+ * others, as listed in the AUTHORS file in the top-level source
+ * directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS 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
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief
+ * Helper routines for constructing topologies for tests.
+ *
+ * \author Teemu Murtola <teemu.murtola@gmail.com>
+ * \ingroup module_selection
+ */
+#ifndef GMX_SELECTION_TESTS_TOPUTILS_H
+#define GMX_SELECTION_TESTS_TOPUTILS_H
+
+#include "gromacs/legacyheaders/typedefs.h"
+
+namespace gmx
+{
+namespace test
+{
+
+class TopologyManager
+{
+ public:
+ TopologyManager();
+ ~TopologyManager();
+
+ void requestFrame();
+
+ void loadTopology(const char *filename);
+
+ t_topology *topology() { return top_; }
+ t_trxframe *frame() { return frame_; }
+
+ private:
+ t_topology *top_;
+ t_trxframe *frame_;
+};
+
+} // namespace test
+} // namespace gmx
+
+#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff