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

__delattr__(name, /)

Implement delattr(self, name).

__dir__()

Default dir() implementation.

__eq__(value, /)

Return self==value.

__format__(format_spec, /)

Default object formatter.

__ge__(value, /)

Return self>=value.

__getattribute__(name, /)

Return getattr(self, name).

__gt__(value, /)

Return self>value.

__hash__()

Return hash(self).

__init__(minimum, maximum[, num_bins])

Constructor.

__init_subclass__

This method is called when a class is subclassed.

__le__(value, /)

Return self<=value.

__lt__(value, /)

Return self<value.

__ne__(value, /)

Return self!=value.

__new__(**kwargs)

Create and return a new object.

__reduce__()

Helper for pickle.

__reduce_ex__(protocol, /)

Helper for pickle.

__repr__()

Return a human readable string representation of the object.

__setattr__(name, value, /)

Implement setattr(self, name, value).

__sizeof__()

Size of object in memory, in bytes.

__str__()

Return a human readable string representation of the object.

__subclasshook__

Abstract classes can override this to customize issubclass().

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.

Attributes

__dict__

__doc__

__module__

__weakref__

list of weak references to the object (if defined)