def testCheckIndexWithinBounds(self):
""" Test the index within bounds checking function. """
# Shoud pass.
index = 0
list = [0,12,'a',21.2]
checked_index = checkIndexWithinBounds(index, list)
self.assertEqual(checked_index, index)
# This should also pass.
index = 4
list = "ABCDE"
checked_index = checkIndexWithinBounds(index, list)
self.assertEqual(checked_index, index)
# And this.
index = 1
list = numpy.array([[12.0,1.3],[1.,4.3]])
checked_index = checkIndexWithinBounds(index, list)
self.assertEqual(checked_index, index)
# Should fail - index not within bounds.
index = -1
self.assertRaises(Error, lambda: checkIndexWithinBounds(index, list))
index = 2
self.assertRaises(Error, lambda: checkIndexWithinBounds(index, list))
# Catch and check the error.
msg = "Custom Error msg."
try:
checkIndexWithinBounds(index, list, msg)
except Error as e:
error_msg = str(e)
self.assertEqual(error_msg, msg)
def testCheckIndexWithinBounds(self):
""" Test the index within bounds checking function. """
# Shoud pass.
index = 0
list = [0, 12, 'a', 21.2]
checked_index = checkIndexWithinBounds(index, list)
self.assertEqual(checked_index, index)
# This should also pass.
index = 4
list = "ABCDE"
checked_index = checkIndexWithinBounds(index, list)
self.assertEqual(checked_index, index)
# And this.
index = 1
list = numpy.array([[12.0, 1.3], [1., 4.3]])
checked_index = checkIndexWithinBounds(index, list)
self.assertEqual(checked_index, index)
# Should fail - index not within bounds.
index = -1
self.assertRaises(Error, lambda: checkIndexWithinBounds(index, list))
index = 2
self.assertRaises(Error, lambda: checkIndexWithinBounds(index, list))
# Catch and check the error.
msg = "Custom Error msg."
try:
checkIndexWithinBounds(index, list, msg)
except Error as e:
error_msg = str(e)
self.assertEqual(error_msg, msg)
def __init__(self,
coordinates=None,
types=None,
center=None):
"""
Constructor for the KMCLocalConfiguration.
:param coordinates: The coordinates of the configuration given as
a 3xN sequence of floating point numbers, where
N is the number of local sites.
:param types: The lattice site types at the specified coordinates given
as a sequence of strings of length N.
:param center: The coordinate in the list to treat as the central site
indexed from zero. If not given it will default to the
first coordinate (i.e. center == 0).
:type center: int
"""
# ML:
# FIXME: Must support bucket types information.
# Check the coordinates.
coordinates = checkCoordinateList(coordinates)
# Set the center coordinate if not given.
if center is None:
center = 0
# Check the bounds of the center coordinate.
center = checkIndexWithinBounds(center,
coordinates,
msg="The 'center' index paramter must be one in the coordinate list.")
# Center the coordinates.
self.__coordinates = centerCoordinates(coordinates, center)
# Check the types.
if len(types) != len(coordinates):
raise Error("The length of the types must match the coordinates.")
self.__types = [checkAndNormaliseBucketEntry(t) for t in types]
# Set the backend to None, to generate it at first query.
self.__backend = None
