BioSimSpace.Metadynamics.Grid

class BioSimSpace.Metadynamics.Grid(minimum, maximum, num_bins=None)[source]
__init__(minimum, maximum, num_bins=None)[source]

Constructor.

Define a grid for use in metadynamics simulation.

Parameters:

  • mimumum (int, float, Type) – The minimum value of the grid. Use ‘int’ or ‘float’ for dimensionless collective variables.

  • maximum (int, float, Type) – The maximum value of the grid. Use ‘int’ or ‘float’ for dimensionless collective variables.

  • num_bins (int) – The number of bins in the grid. If None, then the number will be automatically generated from the metadynamics hill width.

Methods

__init__(minimum, maximum[, num_bins])

Constructor.

getBins()

Get the number of bins in the grid.

getMaximum()

Get the maximum value of the grid.

getMinimum()

Get the minimum value of the grid.

setBins(num_bins)

Set the number of bins in the grid.

setMaximum(maximum)

Set the maximum value of the grid.

setMinimum(minimum)

Set the minimum value of the grid.
getBins()[source]

Get the number of bins in the grid.

Returns:

num_bins – The number of bins in the grid.

Return type:

int

getMaximum()[source]

Get the maximum value of the grid.

Returns:

maximum – The maximum value of the grid.

Return type:

int, float, Type

getMinimum()[source]

Get the minimum value of the grid.

Returns:

minimum – The minimum value of the grid.

Return type:

int, float, Type

setBins(num_bins)[source]

Set the number of bins in the grid.

Parameters:

num_bins (int) – The number of bins in the grid.

setMaximum(maximum)[source]

Set the maximum value of the grid.

Parameters:

maximum (int, float, Type) – The maximum value of the grid.

setMinimum(minimum)[source]

Set the minimum value of the grid.

Parameters:

minimum (int, float, Type) – The minimum value of the grid.