gmx::test::anonymous_namespace{exactcontinuation.cpp}::ContinuationFramePairManager< FrameReader > Class Template Reference

Description

template<class FrameReader>
class gmx::test::anonymous_namespace{exactcontinuation.cpp}::ContinuationFramePairManager< FrameReader >

Manages comparing a pair of matching energy frames from a normal run and the same run in two parts.

The passed frame readers must contain logically equivalent contents, with no extra or missing frames from either the one- or two-part run.

Todo:

This class has a similar interface with one in mdcomparison.h, but not enough to warrant extracting an interface class. Perhaps parts of this should be cast as a class that returns iterators to successive frames, so that the fancy footwork for pretending a two-part run is one sequence is separate from the comparison of that sequene with that of the one-part run?

Template Parameters

FrameReader

Has readNextFrame() and frame() methods useful for returning successive Frame objects

Public Types
typedef std::unique_ptr < FrameReader >	FrameReaderPtr
	Convenience typedef.

Public Member Functions
	ContinuationFramePairManager (FrameReaderPtr full, FrameReaderPtr firstPart, FrameReaderPtr secondPart)
	Constructor.
bool	shouldContinueComparing ()
	Probe for a pair of valid frames, and return true if both are found. More...
template<class Frame >
void	compareAllFramePairs (std::function< void(const Frame &, const Frame &)> compareTwoFrames)
	Compare all possible pairs of frames using compareTwoFrames. More...

Member Function Documentation

template<class FrameReader >

template<class Frame >

void gmx::test::anonymous_namespace{exactcontinuation.cpp}::ContinuationFramePairManager< FrameReader >::compareAllFramePairs ( std::function< void(const Frame &, const Frame &)>  compareTwoFrames )

inline

Compare all possible pairs of frames using compareTwoFrames.

Template Parameters

Frame

The type of frame used in the comparison (returned by FrameReader and used by compareTwoFrames).

template<class FrameReader >

bool gmx::test::anonymous_namespace{exactcontinuation.cpp}::ContinuationFramePairManager< FrameReader >::shouldContinueComparing ( )

inline

Probe for a pair of valid frames, and return true if both are found.

Gives a test failure if exactly one frame is found, because it is an error for either run to have missing or extra frames. Note that the frame where the two-part run ends and begins is duplicated between the two output files by mdrun, and the test accommodates this.

Todo:

This would be straightforward if velocity Verlet behaved like other integrators.

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The documentation for this class was generated from the following file:

• src/programs/mdrun/tests/exactcontinuation.cpp