CodeEntropy.entropy.configurational module

Conformational entropy utilities.

This module provides:

  • Assignment of discrete conformational states for a single dihedral time series.

  • Computation of conformational entropy from a sequence of state labels.

class CodeEntropy.entropy.configurational.ConformationalEntropy[source]

Bases: object

Compute conformational entropy from states information.

conformational_entropy_calculation(states: Any) → float[source]

Compute conformational entropy for a sequence of state labels.

Entropy is computed as:

S = -R * sum_i p_i * ln(p_i)

where p_i is the observed probability of state i in states.

Parameters:

  • states – Sequence/array of discrete state labels. Empty/None yields 0.0.

  • number_frames – Frame count metadata.

Returns:

Conformational entropy in J/mol/K.

Return type:

float