os.path.join(os.path.dirname(__file__), os.pardir, os.pardir, os.pardir))
# Add the directory containing the 'grendel_tests' package to sys.path
sys.path.append(os.path.join(os.path.dirname(__file__), os.pardir, os.pardir))
from grendel_tests import long_test
from grendel import *
from grendel.util.strings import indented
from grendel.differentiation.finite_difference import Differentiable, FiniteDifferenceVariable, FiniteDifferenceFunction, FiniteDifferenceDerivative
#--------------------------------------------------------------------------------#
# Polynomial class to test finite difference derivatives with #
#--------------------------------------------------------------------------------#
Differentiable.register(Fraction)
FiniteDifferenceVariable.register(str)
class Polynomial(FiniteDifferenceFunction):
#################
# Inner classes #
#################
class Term(object):
##############
# Attributes #
##############
powers = None
else:
deltas = Displacement.get_default_deltas(self.representation)
increments = []
for i in self.disp_vect/deltas:
if abs(i - int(i)) > 1e-8:
raise RuntimeError("the deltas given are not the original deltas used.")
increments.append(int(i))
self._increments = tuple(increments)
return self._increments
###################
# Private Methods #
###################
def _compute_displacement(self, tol=None, maxiter=None):
self._displaced_molecule, self._displaced_representation = self.representation.displaced_by(self, tol, maxiter)
self._displaced_molecule.displacement = self
return
FiniteDifferenceVariable.register(Coordinate)
#####################
# Dependent Imports #
#####################
from grendel.representations.representation import Representation
from grendel.representations.internal_representation import InternalRepresentation
from grendel.representations.cartesian_representation import CartesianRepresentation
sys.path.append(os.path.join(os.path.dirname(__file__), os.pardir, os.pardir, os.pardir))
# Add the directory containing the 'grendel_tests' package to sys.path
sys.path.append(os.path.join(os.path.dirname(__file__), os.pardir, os.pardir))
from grendel_tests import long_test
from grendel import *
from grendel.util.strings import indented
from grendel.differentiation.finite_difference import Differentiable, FiniteDifferenceVariable, FiniteDifferenceFunction, FiniteDifferenceDerivative
#--------------------------------------------------------------------------------#
# Polynomial class to test finite difference derivatives with #
#--------------------------------------------------------------------------------#
Differentiable.register(Fraction)
FiniteDifferenceVariable.register(str)
class Polynomial(FiniteDifferenceFunction):
#################
# Inner classes #
#################
class Term(object):
##############
# Attributes #
##############
powers = None
coeff = None
