def testUsage(self):
""" Test that the KMCRateCalculatorPlugin can be used in a simulation. """
# To get the random numbers returned.
ref_randoms = []
# Define a derrived class.
class RateCalc(KMCRateCalculatorPlugin):
# Overload the initialize function.
def initialize(self):
# Save something on the class here.
self._times_called = 0
# Overload the rate function.
def rate(self, coords, types_befpre, types_after, rate_constant):
# Do some simple counting and return the random number.
self._times_called += 1
rnd = numpy.random.uniform(0.0,1.0)
ref_randoms.append(rnd)
return rnd
# Overload the additive rate function.
def useAdditiveRate(self):
return False
# Construct.
calculator = RateCalc()
# Send it to C++ to get the rate out, call it 4 times.
cpp_coords = Backend.StdVectorCoordinate()
cpp_coords.push_back(Backend.Coordinate(1.0,2.9,3.4))
cpp_types1 = Backend.StdVectorString()
cpp_types1.push_back("A")
cpp_types2 = Backend.StdVectorString()
cpp_types2.push_back("B")
rate_constant = 3.1415927
ret_randoms = []
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant))
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant))
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant))
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant))
# Check that it was called 4 times.
self.assertEqual( calculator._times_called, 4 )
# Check the values.
self.assertAlmostEqual( ret_randoms, ref_randoms, 12 )
def testUsage(self):
""" Test that the KMCRateCalculatorPlugin can be used in a simulation. """
# To get the random numbers and process numbers returned.
ref_randoms = []
ref_process_numbers = []
ref_coordinates = []
# Define a derrived class.
class RateCalc(KMCRateCalculatorPlugin):
# Overload the initialize function.
def initialize(self):
# Save something on the class here.
self._times_called = 0
# Overload the rate function.
def rate(self, coords, types_befpre, types_after, rate_constant, process_number, coordinate):
# Do some simple counting and return the random number.
self._times_called += 1
rnd = numpy.random.uniform(0.0,1.0)
ref_randoms.append(rnd)
ref_process_numbers.append(process_number)
ref_coordinates.append(coordinate)
return rnd
# Overload the additive rate function.
def useAdditiveRate(self):
return False
# Construct.
calculator = RateCalc("DummyConfig")
# Send it to C++ to get the rate out, call it 4 times.
cpp_coords = Backend.StdVectorCoordinate()
cpp_coords.push_back(Backend.Coordinate(1.0,2.9,3.4))
cpp_types1 = Backend.StdVectorString()
cpp_types1.push_back("A")
cpp_types2 = Backend.StdVectorString()
cpp_types2.push_back("B")
rate_constant = 3.1415927
ret_randoms = []
process_numbers = [21, 12, 10, 2]
global_xyz = numpy.array([[0.2,0.4,0.5],
[1.1,1.3,1.4],
[3.4,4.3,3.3],
[4.2,3.2,1.9]])
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant,
process_numbers[0],
global_xyz[0,0],
global_xyz[0,1],
global_xyz[0,2]))
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant,
process_numbers[1],
global_xyz[1,0],
global_xyz[1,1],
global_xyz[1,2]))
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant,
process_numbers[2],
global_xyz[2,0],
global_xyz[2,1],
global_xyz[2,2]))
ret_randoms.append(Backend.getRate(calculator,
cpp_coords,
cpp_types1,
cpp_types2,
rate_constant,
process_numbers[3],
global_xyz[3,0],
global_xyz[3,1],
global_xyz[3,2]))
# Check that it was called 4 times.
self.assertEqual( calculator._times_called, 4 )
# Check the values.
self.assertAlmostEqual( ret_randoms, ref_randoms, 12 )
# Check the reference process numbers.
self.assertEqual( ref_process_numbers[0], 21 )
self.assertEqual( ref_process_numbers[1], 12 )
self.assertEqual( ref_process_numbers[2], 10 )
self.assertEqual( ref_process_numbers[3], 2 )
# Check the reference coordinate.
self.assertAlmostEqual( numpy.linalg.norm( global_xyz - numpy.array(ref_coordinates)), 0.0, 10 )
def testUsage(self):
""" Test that the KMCRateCalculatorPlugin can be used in a simulation. """
# To get the random numbers and process numbers returned.
ref_randoms = []
ref_process_numbers = []
ref_coordinates = []
# Define a derrived class.
class RateCalc(KMCRateCalculatorPlugin):
# Overload the initialize function.
def initialize(self):
# Save something on the class here.
self._times_called = 0
# Overload the rate function.
def rate(self, coords, types_befpre, types_after, rate_constant,
process_number, coordinate):
# Do some simple counting and return the random number.
self._times_called += 1
rnd = numpy.random.uniform(0.0, 1.0)
ref_randoms.append(rnd)
ref_process_numbers.append(process_number)
ref_coordinates.append(coordinate)
return rnd
# Overload the additive rate function.
def useAdditiveRate(self):
return False
# Construct.
calculator = RateCalc("DummyConfig")
# Send it to C++ to get the rate out, call it 4 times.
cpp_coords = Backend.StdVectorCoordinate()
cpp_coords.push_back(Backend.Coordinate(1.0, 2.9, 3.4))
cpp_types1 = Backend.StdVectorString()
cpp_types1.push_back("A")
cpp_types2 = Backend.StdVectorString()
cpp_types2.push_back("B")
rate_constant = 3.1415927
ret_randoms = []
process_numbers = [21, 12, 10, 2]
global_xyz = numpy.array([[0.2, 0.4, 0.5], [1.1, 1.3, 1.4],
[3.4, 4.3, 3.3], [4.2, 3.2, 1.9]])
ret_randoms.append(
Backend.getRate(calculator, cpp_coords, cpp_types1, cpp_types2,
rate_constant, process_numbers[0],
global_xyz[0, 0], global_xyz[0, 1], global_xyz[0,
2]))
ret_randoms.append(
Backend.getRate(calculator, cpp_coords, cpp_types1, cpp_types2,
rate_constant, process_numbers[1],
global_xyz[1, 0], global_xyz[1, 1], global_xyz[1,
2]))
ret_randoms.append(
Backend.getRate(calculator, cpp_coords, cpp_types1, cpp_types2,
rate_constant, process_numbers[2],
global_xyz[2, 0], global_xyz[2, 1], global_xyz[2,
2]))
ret_randoms.append(
Backend.getRate(calculator, cpp_coords, cpp_types1, cpp_types2,
rate_constant, process_numbers[3],
global_xyz[3, 0], global_xyz[3, 1], global_xyz[3,
2]))
# Check that it was called 4 times.
self.assertEqual(calculator._times_called, 4)
# Check the values.
self.assertAlmostEqual(ret_randoms, ref_randoms, 12)
# Check the reference process numbers.
self.assertEqual(ref_process_numbers[0], 21)
self.assertEqual(ref_process_numbers[1], 12)
self.assertEqual(ref_process_numbers[2], 10)
self.assertEqual(ref_process_numbers[3], 2)
# Check the reference coordinate.
self.assertAlmostEqual(
numpy.linalg.norm(global_xyz - numpy.array(ref_coordinates)), 0.0,
10)
