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Accelerated weight histogram (AWH) method
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Description

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.

Author
Viveca Lindahl
Berk Hess hess@.nosp@m.kth..nosp@m.se

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  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  grid.cpp
 Implements functions in grid.h.
 
file  grid.h
 This file contains datatypes and function declarations necessary for AWH to interface with the grid code.
 
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.