def EState_VSA_(mol, bins=None, force=1):
""" *Internal Use Only*
"""
if not force and hasattr(mol, '_eStateVSA'):
return mol._eStateVSA
if bins is None: bins = estateBins
propContribs = EStateIndices_(mol, force=force)
volContribs = VSAContribs_(mol)
ans = numpy.zeros(len(bins) + 1, numpy.float)
for i, prop in enumerate(propContribs):
if prop is not None:
bin = bisect.bisect_right(bins, prop)
ans[bin] += volContribs[i + 1]
mol._eStateVSA = ans
return ans
def VSA_EState_(mol, bins=None, force=1):
""" *Internal Use Only*
"""
if not force and hasattr(mol, '_vsaEState'):
return mol._vsaEState
if bins is None:
bins = vsaBins
propContribs = EStateIndices_(mol, force=force)
volContribs = VSAContribs_(mol)
ans = numpy.zeros(len(bins) + 1, dtype=numpy.float64)
for i, prop in enumerate(propContribs):
if prop is not None:
nbin = bisect.bisect_right(bins, volContribs[i + 1])
ans[nbin] += prop
mol._vsaEState = ans
return ans