def testResults(self):
ensemble = PDBENSEMBLEA[:]
weights = ensemble.getWeights()
weights[:, 0, :] = 0.
ensemble.setWeights(weights)
ensemble_trimed = trimPDBEnsemble(ensemble, occupancy=0.9)
assert calcOccupancies(ensemble_trimed).min() > 0.9, \
'soft trimPDBEnsemble failed'
ensemble_trimed2 = trimPDBEnsemble(ensemble, occupancy=0.9, hard=True)
assert calcOccupancies(ensemble_trimed2).min() > 0.9, \
'hard trimPDBEnsemble failed'
atoms = ensemble_trimed.getAtoms()
atoms2 = ATOMS[ensemble_trimed._indices]
assert_equal(atoms.getIndices(), atoms2.getIndices(),
'soft trimPDBEnsemble returns a wrong result')
msa1 = ensemble_trimed.getMSA()
msa2 = ensemble_trimed2.getMSA()
assert_equal(msa1.getArray(), msa2.getArray(),
'soft trimPDBEnsemble returns a wrong result')
def testResults(self):
assert_equal(calcOccupancies(PDBENSEMBLE),
WEIGHTS.sum(0).flatten(), 'calcOccupancies failed')
def testResults(self):
assert_equal(calcOccupancies(PDBENSEMBLE), WEIGHTS.sum(0).flatten(),
'calcOccupancies failed')