gmx::CorrelationGrid Class Reference

#include <gromacs/awh/correlationgrid.h>

Description

Grid of local correlation tensors.

This class provides the means for a bias to interaction with the grid of correlation tensors. The grid should have the same number of points and the same dimensionality as the bias grid.

Public Types
enum	BlockLengthMeasure { BlockLengthMeasure::Time, BlockLengthMeasure::Weight }
	Enum that sets how we measure block length. More...

Public Member Functions
	CorrelationGrid (int numPoints, int numDims, double blockLengthInit, BlockLengthMeasure blockLengthMeasure, double dtSample)
	Constructor. More...
void	addData (int pointIndex, double weight, gmx::ArrayRef< const double > data, double t)
	Adds a weighted data vector to one point in the correlation grid. More...
void	restoreStateFromHistory (const CorrelationGridHistory &correlationGridHistory)
	Restores the correlation grid state from the correlation grid history. More...
int	tensorSize () const
	Returns the number of elements in the tensor: dim*(dim+1)/2.
int	blockDataListSize () const
	Returns the size of the block data list.
const std::vector < CorrelationTensor > &	tensors () const
	Get a const reference to the correlation grid data.
double	getBlockLength () const
	Get the current blocklength.
int	getNumBlocks () const
	Get the current number of blocks. More...

Public Attributes
const double	dtSample
	Time in between samples. More...
const BlockLengthMeasure	blockLengthMeasure
	The measure for the block length. More...

Member Enumeration Documentation

enum gmx::CorrelationGrid::BlockLengthMeasure

strong

Enum that sets how we measure block length.

Enumerator
Time	Measure block length in time.
Weight	Measure block length in sampled weight.

Constructor & Destructor Documentation

gmx::CorrelationGrid::CorrelationGrid	(	int	numPoints,
		int	numDims,
		double	blockLengthInit,
		BlockLengthMeasure	blockLengthMeasure,
		double	dtSample
	)

Constructor.

Parameters

[in]	numPoints	Number of points in the grid.
[in]	numDims	Number of dimensions of the grid.
[in]	blockLengthInit	Initial length of the blocks used for block averaging.
[in]	blockLengthMeasure	Sets how we measure block length.
[in]	dtSample	Time step for sampling correlations.

Member Function Documentation

void gmx::CorrelationGrid::addData ( int  pointIndex, double  weight, gmx::ArrayRef< const double >  data, double  t  )

inline

Adds a weighted data vector to one point in the correlation grid.

Parameters

[in]	pointIndex	Index of the point to add data to.
[in]	weight	Weight to assign to the data.
[in]	data	One data point for each grid dimension.
[in]	t	The time when the data was sampled.

int gmx::CorrelationGrid::getNumBlocks

(

)

const

Get the current number of blocks.

If we have a finite block span we have a constant number of blocks, otherwise we are always adding more blocks (and we don't keep track of the number), so we return -1.

void gmx::CorrelationGrid::restoreStateFromHistory

(

const CorrelationGridHistory &

correlationGridHistory

)

Restores the correlation grid state from the correlation grid history.

The setup in the history should match that of this simulation. If this is not the case, an exception is thrown.

Parameters

[in]

correlationGridHistory

The correlation grid state history.

Member Data Documentation

const BlockLengthMeasure gmx::CorrelationGrid::blockLengthMeasure

The measure for the block length.

const double gmx::CorrelationGrid::dtSample

Time in between samples.

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

• src/gromacs/awh/correlationgrid.h
• src/gromacs/awh/correlationgrid.cpp
• src/gromacs/awh/correlationhistory.cpp