Gromacs
2018.8
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#include <memory>
#include <string>
#include "gromacs/fileio/oenv.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/testasserts.h"
Declares interface of a class for tests that want to inspect trajectories produced by mdrun.
Intended usage is to create a TrajectoryFrameReader. Successive calls to its TrajectoryFrameReader::readNextFrame() and TrajectoryFrameReader::frame() methods will return a handle to a t_trxframe object for each frame.
Classes | |
class | gmx::test::TrajectoryFrameReader |
Manages returning a t_trxframe whose contents were read from successive frames of an trajectory file. More... | |
class | gmx::test::TrajectoryFrame |
Contains the content of a trajectory frame read by an TrajectoryFrameReader. More... | |
Typedefs | |
typedef unique_cptr < gmx_output_env_t, output_env_done > | gmx::test::oenv_ptr |
Convenience smart pointer typedef. | |
typedef unique_cptr < t_trxstatus, close_trx > | gmx::test::trxstatus_file_ptr |
Convenience smart pointer typedef. | |
typedef unique_cptr < t_trxframe, done_trxframe > | gmx::test::trxframe_ptr |
Convenience smart pointer typedef. | |
typedef std::unique_ptr < TrajectoryFrameReader > | gmx::test::TrajectoryFrameReaderPtr |
Convenience smart pointer typedef. | |
Functions | |
void | gmx::test::done_trxframe (t_trxframe *fr) |
Helper function to clean up resources. More... | |
void | gmx::test::compareFrames (const std::pair< TrajectoryFrame, TrajectoryFrame > &frames, FloatingPointTolerance tolerance) |
Compare the fields of the two frames for equality within the tolerance . More... | |