GaussianAnglePotential

class GaussianAnglePotential(particleType1, particleType2, particleType3, K, sigma, theta0, d, r_cut, N=None)

Constructor of the potential.

Parameters:

  • particleType1 (ParticleType or ParticleIdentifier) – Identifier of the first particle type.

  • particleType2 (ParticleType or ParticleIdentifier) – Identifier of the second particle type (central particle when calculating angles)

  • particleType3 (ParticleType or ParticleIdentifier) – Identifier of the second particle type.

  • K (PhysicalQuantity of type energy) – Potential parameter.

  • sigma (PhysicalQuantity of type angle**-2) – Potential parameter.

  • theta0 (PhysicalQuantity of type angle) – Potential parameter.

  • d (PhysicalQuantity of type length**2) – Potential parameter.

  • r_cut (PhysicalQuantity of type length) – Cutoff radius

  • N (int) – Potential parameter. Must not be 0.

classmethod getAllParameterNames()

Return the names of all used parameters as a list.

getAllParameters()

Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.

static getDefaults()

Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.

getParameter(parameterName)

Get the current value of the parameter parameterName.

setParameter(parameterName, value)

Set the parameter parameterName to the given value.

Parameters:

  • parameterName (str) – The name of the parameter that will be modified.

  • value – The new value that will be assigned to the parameter parameterName.

Notes

The Gaussian angle potential has the form

\[\begin{split}\begin{align*} U_{ijk} &= -K_{ijk}\exp\left(-\sigma_{ijk}(\theta_{ijk} - \theta_{ijk}^{(0)})^2 \right) \begin{cases} \exp\left(-\frac{d_{ijk}}{(\bar r_{ijk} - r_{ijk}^{cut})^2} \right), & \bar r_{ijk} \leq r_{ijk}^{cut} \\ 0,& \bar r_{ijk}> r_{ijk}^{cut} \end{cases} \end{align*}\end{split}\]

where

\[\bar r_{ijk} = (r_{ij}^{N_{ijk}} + r_{jk}^{N_{ijk}})^{1 / N_{ijk}}.\]