BioSimSpace.Metadynamics.Grid¶
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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.
Get the maximum value of the grid.
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.
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getBins
()¶ Get the number of bins in the grid.
- Returns
num_bins – The number of bins in the grid.
- Return type
int
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getMaximum
()¶ Get the maximum value of the grid.
- Returns
maximum – The maximum value of the grid.
- Return type
int, float,
Type
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getMinimum
()¶ Get the minimum value of the grid.
- Returns
minimum – The minimum value of the grid.
- Return type
int, float,
Type
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setBins
(num_bins)¶ Set the number of bins in the grid.
- Parameters
num_bins (int) – The number of bins in the grid.
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