Gromacs
2024.4
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#include <gromacs/applied_forces/awh/correlationtensor.h>
Correlation block averaging weight-only data.
Classes | |
struct | CoordData |
Correlation block averaging data. More... | |
Public Member Functions | |
CorrelationBlockData (int numDim, double blockLengthInit) | |
Constructor. More... | |
void | restoreFromHistory (const CorrelationBlockDataHistory &blockHistory, const std::vector< CoordData > &coordData, const std::vector< double > &correlationIntegral) |
Restore the state from history. More... | |
void | addData (double weight, gmx::ArrayRef< const double > data) |
Adds a weighted data vector to one point in the correlation grid. More... | |
void | addBlockToCorrelationIntegral () |
Adds a filled data block to correlation time integral. | |
double | blockSumWeight () const |
Returns the sum weights for current block. | |
double | blockSumSquareWeight () const |
Returns the sum weights^2 for current block. | |
double | sumOverBlocksSquareBlockWeight () const |
Returns the sum over blocks of block weight^2. | |
double | sumOverBlocksBlockSquareWeight () const |
Returns the sum over blocks of weight^2. | |
double | blockLength () const |
Returns the length of each block used for block averaging. | |
void | doubleBlockLength () |
Double the length of each block used for block averaging. | |
int | previousBlockIndex () const |
Return the last block index data was added to (needed only for block length in terms of time). | |
void | setPreviousBlockIndex (int blockIndex) |
Set the last block index data was added to. More... | |
const std::vector< CoordData > & | coordData () const |
Return sums for each coordinate dimension. | |
const std::vector< double > & | correlationIntegral () const |
Return the correlation integral tensor. | |
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inline |
Constructor.
[in] | numDim | The dimensionality. |
[in] | blockLengthInit | The initial block length. |
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inline |
Adds a weighted data vector to one point in the correlation grid.
[in] | weight | The weight of the data. |
[in] | data | One data point for each grid dimension. |
void gmx::CorrelationBlockData::restoreFromHistory | ( | const CorrelationBlockDataHistory & | blockHistory, |
const std::vector< CoordData > & | coordData, | ||
const std::vector< double > & | correlationIntegral | ||
) |
Restore the state from history.
[in] | blockHistory | The block data history containing the weight sums. |
[in] | coordData | The coordinate data. |
[in] | correlationIntegral | The correlation integral for all tensor elements. |
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inline |
Set the last block index data was added to.
[in] | blockIndex | The block index. |