BioSimSpace.Metadynamics.Grid

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

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()

Get the number of bins in the grid.

Returns

num_bins – The number of bins in the grid.

Return type

int

getMaximum()

Get the maximum value of the grid.

Returns

maximum – The maximum value of the grid.

Return type

int, float, Type

getMinimum()

Get the minimum value of the grid.

Returns

minimum – The minimum value of the grid.

Return type

int, float, Type

setBins(num_bins)

Set the number of bins in the grid.

Parameters

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

setMaximum(maximum)

Set the maximum value of the grid.

Parameters

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

setMinimum(minimum)

Set the minimum value of the grid.

Parameters

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