GaussPotential

class GaussPotential(particleType1, particleType2, b1, b2, b3, c1, c2, c3, 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.
  • b1 (PhysicalQuantity of type length**-2) – Potential parameter.
  • b2 (PhysicalQuantity of type length**-2) – Potential parameter.
  • b3 (PhysicalQuantity of type length**-2) – Potential parameter.
  • c1 (PhysicalQuantity of type energy) – Potential parameter.
  • c2 (PhysicalQuantity of type energy) – Potential parameter.
  • c3 (PhysicalQuantity of type energy) – Potential parameter.
  • 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.

setCutoff(r_cut)

Set the cutoff radius for this potential.

Parameters:r_cut (PhysicalQuantity of type length) – The cutoff radius of this potential.
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.
setb1(b1)

Set the parameter b1.

Parameters:b1 (PhysicalQuantity of type length**-2) – Potential parameter.
setb2(b2)

Set the parameter b2.

Parameters:b2 (PhysicalQuantity of type length**-2) – Potential parameter.
setb3(b3)

Set the parameter b3.

Parameters:b3 (PhysicalQuantity of type length**-2) – Potential parameter.
setc1(c1)

Set the parameter c1.

Parameters:c1 (PhysicalQuantity of type energy) – Potential parameter.
setc2(c2)

Set the parameter c2.

Parameters:c2 (PhysicalQuantity of type energy) – Potential parameter.
setc3(c3)

Set the parameter c3.

Parameters:c3 (PhysicalQuantity of type energy) – Potential parameter.

Notes

The GaussPotential defines a pairwise potential of the form

\[V(r) = c_1 e^{-b_1 r^2} + c_2 e^{-b_2 r^2} +c_3 e^{-b_{3} r^2} \ .\]