Gromacs
2024.4
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Directories | |
directory | tests |
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.cpp |
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.cpp |
file | read_params.h |
Declares functions needed for reading, initializing and setting the AWH parameter data types. | |