BioSimSpace.Metadynamics.Bound

class BioSimSpace.Metadynamics.Bound(value, force_constant=100.0, exponent=2.0, epsilon=1.0)
__init__(value, force_constant=100.0, exponent=2.0, epsilon=1.0)

Constructor.

Set a bound on the value of a the collective variable along with the parameters used to define the bias potential.

The expression for the bias is:

\[k ((x - a)/s)^e\]
Parameters
  • value (int, float, Type) – The value of the bound. Use ‘int’ or ‘float’ for dimensionless collective variables.

  • force_constant (float) – The force constant (k) for the bias potential.

  • exponent (float) – The exponent (e) for the bias potential.

  • epsilon (float) – The rescaling factor (s) for the bias potential.

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__(value[, force_constant, exponent, …])

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().

getEpsilon()

Get the rescaling factor (s) for the bias potential.

getExponent()

Get the exponent (e) for the bias potential.

getForceConstant()

Get the force constant (k) for the bias potential.

getValue()

Get the value of the bound.

setEpsilon(epsilon)

Set the rescaling factor (s) for the bias potential.

setExponent(exponent)

Set the exponent (e) for the bias potential.

setForceConstant(force_constant)

Set the force constant (k) for the bias potential.

setValue(value)

Set the value of the bound.

Attributes

__dict__

__doc__

__module__

__weakref__

list of weak references to the object (if defined)