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Create partition function attributes for RotamerEnsemble and dRotamerEnsemble classes #208

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Create partition function attributes for RotamerEnsemble and dRotamerEnsemble classes #208

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484a89f
Create partition function attributes for RotamerEnsemble and dRotamer…
kylezhang1011 Jul 1, 2026
5e648b4
Refactor partition_function to avoid energy recalculation
kylezhang1011 Jul 1, 2026
08844f2
Refactor partition function to avoid double calculations
kylezhang1011 Jul 1, 2026
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6 changes: 6 additions & 0 deletions src/chilife/RotamerEnsemble.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1362,6 +1362,12 @@ def set_dihedral_sampling_sigmas(self, value):
raise ValueError('`dihedral_sigmas` must be a scalar, an array the length of the `self.dihedral atoms` or '
'an array with the shape of (len(self.weights), len(self.dihedral_atoms))')

@property
def partition_function(self):
"""The partition function of the rotamer ensemble after reweighting."""
if self.partition == 1 and self.protein is not None:
self.evaluate ()
return self.partition

def assign_defaults(kwargs):
"""
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9 changes: 8 additions & 1 deletion src/chilife/dRotamerEnsemble.py
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Original file line number Diff line number Diff line change
Expand Up @@ -718,6 +718,13 @@ def copy(self):
else:
new_copy.__dict__[item] = deepcopy(self.__dict__[item])
return new_copy

@property
def partition_function(self):
"""The partition function of the rotamer ensemble after reweighting."""
if self.partition == 1 and self.protein is not None:
self.evaluate()
return self.partition

def proc_sites(sites):
sites = sorted(sites)
Expand Down Expand Up @@ -792,4 +799,4 @@ def dassign_defaults(kwargs):
f'{", ".join(key for key in kwargs if key not in defaults)}'
)

return kwargs_filled.items()
return kwargs_filled.items()