CodeEntropy.entropy.orientational module

Orientational entropy calculations.

This module defines OrientationalEntropy, which computes orientational entropy from a neighbor count and symmetry information.

class CodeEntropy.entropy.orientational.OrientationalEntropy(gas_constant: float = 8.3144598484848)

Bases: object

Compute orientational entropy from neighbor counts.

This class is intentionally small and focused: it provides a single public method that converts a mapping of neighbor species to neighbor counts into an orientational entropy value.

Notes

The manager-like constructor signature is kept for compatibility with the rest of the codebase, but the calculation itself does not depend on those objects.

calculate(neighbor_count: float, symmetry_number: int, linear: bool) → OrientationalEntropyResult

Calculate orientational entropy from neighbor counts.

The number of orientations is estimated as:

Ω = sqrt(N_av^3 * π)/symmetry_number for non-linear molecules Ω = N_av / symmetry_number for linear molecules

and the entropy contribution is:

S = R * ln(Ω)

where N_av is the average number of neighbors and R is the gas constant.

Parameters:

• neighbors – average number of neighbors

• symmetry_number – symmetry number of molecule of interest

• linear – True if molecule of interest is linear

Returns:

OrientationalEntropyResult containing the total entropy in J/mol/K.

Raises:

ValueError if number of neighbors is negative. –

class CodeEntropy.entropy.orientational.OrientationalEntropyResult(total: float)

Bases: object

Result of an orientational entropy calculation.

Variables:

total (float) – Total orientational entropy (J/mol/K).

total: float