def testMSFfloat(self): dcd = DCDFile(pathDatafile('dcd'), astype=float) ens = parseDatafile('dcd', astype=float) ens.superpose() assert_array_almost_equal(calcMSF(dcd), calcMSF(ens), 10)
def testMSF(self): dcd = DCDFile(pathDatafile('dcd')) ens = parseDatafile('dcd') ens.superpose() assert_array_almost_equal(calcMSF(dcd), calcMSF(ens), 4)