AngleCorrection6Potential

class AngleCorrection6Potential(particleType1, particleType2, particleType3, k0, k1, k2, k3, k4, k5, k6, costheta0, r_i=None, r_cut=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.
  • k0 (PhysicalQuantity of type energy) – Potential parameter.
  • k1 (PhysicalQuantity of type energy) – Potential parameter.
  • k2 (PhysicalQuantity of type energy) – Potential parameter.
  • k3 (PhysicalQuantity of type energy) – Potential parameter.
  • k4 (PhysicalQuantity of type energy) – Potential parameter.
  • k5 (PhysicalQuantity of type energy) – Potential parameter.
  • k6 (PhysicalQuantity of type energy) – Potential parameter.
  • costheta0 (float) – Potential parameter.
  • r_i (PhysicalQuantity of type length) – The inner cutoff radius (distance where the spline-smoothing starts).
  • r_cut (PhysicalQuantity of type length) – Cutoff radius
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.

setCosTheta0(costheta0)

Set the parameter costheta0.

Parameters:costheta0 (float) – Potential parameter.
setCutoff(r_cut)

Sets the cutoff radius for the given potential

setInnerCutoff(r_i)

Set the inner cutoff radius for this potential.

Parameters:r_i (PhysicalQuantity of type length) – The inner cutoff radius (distance where the spline-smoothing starts).
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.
setk0(k0)

Set the parameter k0.

Parameters:k0 (PhysicalQuantity of type energy) – Potential parameter.
setk1(k1)

Set the parameter k1.

Parameters:k1 (PhysicalQuantity of type energy) – Potential parameter.
setk2(k2)

Set the parameter k2.

Parameters:k2 (PhysicalQuantity of type energy) – Potential parameter.
setk3(k3)

Set the parameter k3.

Parameters:k3 (PhysicalQuantity of type energy) – Potential parameter.
setk4(k4)

Set the parameter k4.

Parameters:k4 (PhysicalQuantity of type energy) – Potential parameter.
setk5(k5)

Set the parameter k5.

Parameters:k5 (PhysicalQuantity of type energy) – Potential parameter.
setk6(k6)

Set the parameter k6.

Parameters:k6 (PhysicalQuantity of type energy) – Potential parameter.

Notes

This potential calculates angle-correction terms of the following kind:

\[E_{ijk}(\theta_{ijk}, r_{ij}, r_{jk}) = \frac{1}{2} f_C(r_{ij}, r_{inner}, r_{cut}) f_C(r_{ik}, r_{inner}, r_{cut}) \sum_{d=0}^{6}k_d (\theta_{ijk} - \theta_0)^d ,\]

where \(f_C\) is a cosine-like cutoff function, which smoothly switches the potential to zero over a range between \(r_{inner}\) and \(r_{cut}\).