Accelerated weight histogram (AWH) method

Collaboration diagram for Accelerated weight histogram (AWH) method:

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.