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37 * Implements test helper routines from toputils.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
46 #include "gromacs/legacyheaders/smalloc.h"
47 #include "gromacs/legacyheaders/statutil.h"
48 #include "gromacs/legacyheaders/tpxio.h"
49 #include "gromacs/legacyheaders/vec.h"
51 #include "gromacs/utility/gmxassert.h"
53 #include "testutils/testfilemanager.h"
60 TopologyManager::TopologyManager()
61 : top_(NULL), frame_(NULL)
65 TopologyManager::~TopologyManager()
69 free_t_atoms(&top_->atoms, TRUE);
81 void TopologyManager::requestFrame()
83 GMX_RELEASE_ASSERT(top_ == NULL,
84 "Frame must be requested before initializing topology");
91 void TopologyManager::loadTopology(const char *filename)
98 GMX_RELEASE_ASSERT(top_ == NULL, "Topology initialized more than once");
100 read_tps_conf(gmx::test::TestFileManager::getInputFilePath(filename).c_str(),
101 title, top_, &ePBC, frame_ != NULL ? &xtop : NULL,
106 frame_->flags = TRX_NEED_X;
107 frame_->natoms = top_->atoms.nr;
109 snew(frame_->x, frame_->natoms);
110 std::memcpy(frame_->x, xtop, sizeof(*frame_->x) * frame_->natoms);
112 copy_mat(box, frame_->box);