Gromacs
2026.0-dev-20241204-d69d709
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Implements the "accelerated weight histogram" sampling method.
This class provides the interface between the AWH module and other modules using it. Currently AWH can only act on COM pull reaction coordinates, but this can easily be extended to other types of reaction coordinates.
Files | |
file | awh.cpp |
Implements the Awh class. | |
file | awh.h |
Declares the Awh class. | |
file | bias.cpp |
Implements the Bias class. | |
file | bias.h |
Declares the Bias class. | |
file | biasgrid.cpp |
Implements functions in grid.h. | |
file | biasgrid.h |
This file contains datatypes and function declarations necessary for AWH to interface with the grid code. | |
file | biasparams.cpp |
Implements the initialization of the BiasParams class. | |
file | biasparams.h |
Declares the BiasParams class. | |
file | biassharing.cpp |
Implements bias sharing checking functionality. | |
file | biassharing.h |
Declares functions to check bias sharing properties. | |
file | biasstate.cpp |
Implements the BiasState class. | |
file | biasstate.h |
Declares the BiasState class. | |
file | biaswriter.h |
This file contains the BiasWriter class that prepares and writes data of a Bias to an energy file. | |
file | coordstate.cpp |
Implements the CoordState class. | |
file | coordstate.h |
Declares the CoordState class. | |
file | correlationgrid.cpp |
Implements the CorrelationGrid class to collect correlation statistics on a grid, using several block lengths. | |
file | correlationgrid.h |
Declares the CorrelationGrid class to collect correlation statistics on a grid, using several block lengths. | |
file | correlationhistory.cpp |
Implements helper functions for checkpointing the AWH state and observables history. | |
file | correlationhistory.h |
Contains datatypes and function declarations needed by AWH to have its force correlation data checkpointed. | |
file | correlationtensor.cpp |
Implements the CorrelationTensor class for correlation tensor statistics. | |
file | correlationtensor.h |
Declares the CorrelationTensor class for correlation tensor statistics. | |
file | dimparams.h |
Declares the DimParams struct and AWH vector types. | |
file | histogramsize.cpp |
Implements the HistogramSize class. | |
file | histogramsize.h |
Declares the HistogramSize class. | |
file | pointstate.cpp |
Implements the one method of the PointState class called only for one point per step. | |
file | pointstate.h |
Declares and defines the PointState class. | |
file | read_params.h |
Declares functions needed for reading, initializing and setting the AWH parameter data types. | |