namespace gmx
{
-void initCorrelationGridHistory(CorrelationGridHistory *correlationGridHistory,
+void initCorrelationGridHistory(CorrelationGridHistory* correlationGridHistory,
int numCorrelationTensors,
int tensorSize,
int blockDataListSize)
correlationGridHistory->tensorSize = tensorSize;
correlationGridHistory->blockDataListSize = blockDataListSize;
- correlationGridHistory->blockDataBuffer.resize(numCorrelationTensors*tensorSize*blockDataListSize);
+ correlationGridHistory->blockDataBuffer.resize(numCorrelationTensors * tensorSize * blockDataListSize);
}
-CorrelationGridHistory initCorrelationGridHistoryFromState(const CorrelationGrid &correlationGrid)
+CorrelationGridHistory initCorrelationGridHistoryFromState(const CorrelationGrid& correlationGrid)
{
CorrelationGridHistory correlationGridHistory;
- initCorrelationGridHistory(&correlationGridHistory, correlationGrid.tensors().size(), correlationGrid.tensorSize(), correlationGrid.blockDataListSize());
+ initCorrelationGridHistory(&correlationGridHistory, correlationGrid.tensors().size(),
+ correlationGrid.tensorSize(), correlationGrid.blockDataListSize());
return correlationGridHistory;
}
/* Update the correlation grid history for checkpointing. */
-void updateCorrelationGridHistory(CorrelationGridHistory *correlationGridHistory,
- const CorrelationGrid &correlationGrid)
+void updateCorrelationGridHistory(CorrelationGridHistory* correlationGridHistory,
+ const CorrelationGrid& correlationGrid)
{
GMX_RELEASE_ASSERT(correlationGridHistory != nullptr, "We need a valid history object");
/* Store the grid in a linear array */
gmx::index bufferIndex = 0;
- for (const CorrelationTensor &tensor : correlationGrid.tensors())
+ for (const CorrelationTensor& tensor : correlationGrid.tensors())
{
- const int numDims = tensor.blockDataList()[0].coordData().size();
- const int tensorSize = tensor.blockDataList()[0].correlationIntegral().size();
+ const int numDims = tensor.blockDataList()[0].coordData().size();
+ const int tensorSize = tensor.blockDataList()[0].correlationIntegral().size();
/* Loop of the tensor elements, ignore the symmetric data */
- int d1 = 0;
- int d2 = 0;
+ int d1 = 0;
+ int d2 = 0;
for (int k = 0; k < tensorSize; k++)
{
/* BlockData for each correlation element */
- for (const CorrelationBlockData &blockData : tensor.blockDataList())
+ for (const CorrelationBlockData& blockData : tensor.blockDataList())
{
- const CorrelationBlockData::CoordData &cx = blockData.coordData()[d1];
- const CorrelationBlockData::CoordData &cy = blockData.coordData()[d2];
+ const CorrelationBlockData::CoordData& cx = blockData.coordData()[d1];
+ const CorrelationBlockData::CoordData& cy = blockData.coordData()[d2];
- CorrelationBlockDataHistory &bdh = blockDataBuffer[bufferIndex];
+ CorrelationBlockDataHistory& bdh = blockDataBuffer[bufferIndex];
- bdh.blockSumWeight = blockData.blockSumWeight();
- bdh.blockSumSquareWeight = blockData.blockSumSquareWeight();
- bdh.blockSumWeightX = cx.blockSumWeightX;
- bdh.blockSumWeightY = cy.blockSumWeightX;
- bdh.sumOverBlocksSquareBlockWeight = blockData.sumOverBlocksSquareBlockWeight();
- bdh.sumOverBlocksBlockSquareWeight = blockData.sumOverBlocksBlockSquareWeight();
+ bdh.blockSumWeight = blockData.blockSumWeight();
+ bdh.blockSumSquareWeight = blockData.blockSumSquareWeight();
+ bdh.blockSumWeightX = cx.blockSumWeightX;
+ bdh.blockSumWeightY = cy.blockSumWeightX;
+ bdh.sumOverBlocksSquareBlockWeight = blockData.sumOverBlocksSquareBlockWeight();
+ bdh.sumOverBlocksBlockSquareWeight = blockData.sumOverBlocksBlockSquareWeight();
bdh.sumOverBlocksBlockWeightBlockWeightX = cx.sumOverBlocksBlockWeightBlockWeightX;
bdh.sumOverBlocksBlockWeightBlockWeightY = cy.sumOverBlocksBlockWeightBlockWeightX;
bdh.previousBlockIndex = blockData.previousBlockIndex();
}
}
- GMX_RELEASE_ASSERT(bufferIndex == blockDataBuffer.ssize(), "We should store exactly as many elements as the buffer size");
+ GMX_RELEASE_ASSERT(bufferIndex == blockDataBuffer.ssize(),
+ "We should store exactly as many elements as the buffer size");
}
-void CorrelationBlockData::restoreFromHistory(const CorrelationBlockDataHistory &blockHistory,
- const std::vector<CorrelationBlockData::CoordData> &coordData,
- const std::vector<double> &correlationIntegral)
+void CorrelationBlockData::restoreFromHistory(const CorrelationBlockDataHistory& blockHistory,
+ const std::vector<CorrelationBlockData::CoordData>& coordData,
+ const std::vector<double>& correlationIntegral)
{
blockSumWeight_ = blockHistory.blockSumWeight;
blockSumSquareWeight_ = blockHistory.blockSumSquareWeight;
}
/* Restore a correlation element from history. */
-void CorrelationTensor::restoreFromHistory(const std::vector<CorrelationBlockDataHistory> &blockDataBuffer,
- size_t *bufferIndex)
+void CorrelationTensor::restoreFromHistory(const std::vector<CorrelationBlockDataHistory>& blockDataBuffer,
+ size_t* bufferIndex)
{
/* Blockdata for each correlation element */
- for (CorrelationBlockData &blockData : blockDataList_)
+ for (CorrelationBlockData& blockData : blockDataList_)
{
/* Correlation elements for each tensor */
const int numDims = blockDataList_[0].coordData().size();
{
if (*bufferIndex >= blockDataBuffer.size())
{
- GMX_THROW(InvalidInputError("Mismatch of the correlation tensor size for the force correlation between checkpoint and simulation. Likely you have provided a checkpoint from a different simulation."));
+ GMX_THROW(InvalidInputError(
+ "Mismatch of the correlation tensor size for the force correlation between "
+ "checkpoint and simulation. Likely you have provided a checkpoint from a "
+ "different simulation."));
}
- const CorrelationBlockDataHistory &blockHistory = blockDataBuffer[*bufferIndex];
+ const CorrelationBlockDataHistory& blockHistory = blockDataBuffer[*bufferIndex];
/* To simplify the checkpointing, CorrelationBlockDataHistory
* duplicates some weight data for all tensor elements.
* Here we collect the coordinate and tensor data
* in temporary buffers.
*/
- coordData[d1].blockSumWeightX = blockHistory.blockSumWeightX;
- coordData[d2].blockSumWeightX = blockHistory.blockSumWeightY;
- coordData[d1].sumOverBlocksBlockWeightBlockWeightX = blockHistory.sumOverBlocksBlockWeightBlockWeightX;
- coordData[d2].sumOverBlocksBlockWeightBlockWeightX = blockHistory.sumOverBlocksBlockWeightBlockWeightY;
+ coordData[d1].blockSumWeightX = blockHistory.blockSumWeightX;
+ coordData[d2].blockSumWeightX = blockHistory.blockSumWeightY;
+ coordData[d1].sumOverBlocksBlockWeightBlockWeightX =
+ blockHistory.sumOverBlocksBlockWeightBlockWeightX;
+ coordData[d2].sumOverBlocksBlockWeightBlockWeightX =
+ blockHistory.sumOverBlocksBlockWeightBlockWeightY;
correlationIntegral[k] = blockHistory.correlationIntegral;
}
/* Restores the correlation grid state from the correlation grid history. */
-void CorrelationGrid::restoreStateFromHistory(const CorrelationGridHistory &correlationGridHistory)
+void CorrelationGrid::restoreStateFromHistory(const CorrelationGridHistory& correlationGridHistory)
{
if (tensors_.size() != static_cast<size_t>(correlationGridHistory.numCorrelationTensors))
{
- GMX_THROW(InvalidInputError("Mismatch of the grid size for the force correlation between checkpoint and simulation. Likely you have provided a checkpoint from a different simulation."));
+ GMX_THROW(InvalidInputError(
+ "Mismatch of the grid size for the force correlation between checkpoint and "
+ "simulation. Likely you have provided a checkpoint from a different simulation."));
}
/* Extract the state from the linear history array */
size_t bufferIndex = 0;
- for (CorrelationTensor &tensor : tensors_)
+ for (CorrelationTensor& tensor : tensors_)
{
- tensor.restoreFromHistory(correlationGridHistory.blockDataBuffer,
- &bufferIndex);
+ tensor.restoreFromHistory(correlationGridHistory.blockDataBuffer, &bufferIndex);
}
if (bufferIndex != correlationGridHistory.blockDataBuffer.size())
{
- GMX_THROW(InvalidInputError("Mismatch of the correlation tensor size for the force correlation between checkpoint and simulation. Likely you have provided a checkpoint from a different simulation."));
+ GMX_THROW(
+ InvalidInputError("Mismatch of the correlation tensor size for the force "
+ "correlation between checkpoint and simulation. Likely you have "
+ "provided a checkpoint from a different simulation."));
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff