HyperdynamicsCentroidDistortion

Included in QATK.Dynamics

class HyperdynamicsCentroidDistortion(atom_tag, coordination_tag=None, bias_radius=None, coordination_radius=None, weighting_power=None)

Class for calculating centroid distortions used in a hyperdynamics simulation.

Parameters:

• atom_tag (str) – The tag containing the atoms to be accelerated.

• coordination_tag (str | None) – The tag containing the atoms to be used for the coordination environment. None allows all atoms to be used.
  Default:: None

• bias_radius (PhysicalQuantity of type length) – The radius from the centroid beyond which atom is considered to be reacted.
  Default:: 2*Angstrom

• coordination_radius (PhysicalQuantity of type length) – The radius from the accelerated atom used to identify atoms in the coordination sphere.
  Default:: 2*Angstrom

• weighting_power (float | None) – The power used to calculate the weighting of each coordinated atom based on the distance from the accelerated atom. Increasing this will move the centroid closer to the coordinated atoms closest to the accelerated one. None does not weight the atom positions.
  Default:: None

atomTag()

Returns:

The tag of the atoms that have a positional acceleration.

Return type:

str

biasRadius()

Returns:

The maximum radius of the position distortion.

Return type:

PhysicalQuantity of type length

coordinationRadius()

Returns:

The maximum radius of the coordination sphere.

Return type:

PhysicalQuantity of type length

coordinationTag()

Returns:

The tag of the atoms that are used to calculate the centroid.

Return type:

str | None

numberOfVariables()

Returns:

The number of variables that are being accelerated.

Return type:

int

uniqueString()

Return a unique string representing the state of the object.

weightingPower()

Returns:

The power used to calculate the weighting of each coordinated atom based on the distance from the accelerated atom.

Return type:

float