# Source code for gemseo.utils.derivatives.derivatives_approx

# -*- coding: utf-8 -*-
# Copyright 2021 IRT Saint Exupéry, https://www.irt-saintexupery.com
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
# Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License
# along with this program; if not, write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.

# Contributors:
#    INITIAL AUTHORS - API and implementation and/or documentation
#       :author : Francois Gallard
#    OTHER AUTHORS   - MACROSCOPIC CHANGES
"""Finite differences approximation."""
from __future__ import division, unicode_literals

import logging
import pickle
from itertools import chain
from multiprocessing import cpu_count
from typing import (
TYPE_CHECKING,
Dict,
Iterable,
List,
Mapping,
Optional,
Sequence,
Tuple,
Union,
)

if TYPE_CHECKING:
from gemseo.core.discipline import MDODiscipline

from matplotlib import pyplot
from matplotlib.pyplot import Figure
from numpy import (
absolute,
allclose,
amax,
arange,
array,
atleast_2d,
concatenate,
divide,
finfo,
ndarray,
)

from gemseo.utils.data_conversion import DataConversion
from gemseo.utils.py23_compat import Path, xrange

EPSILON = finfo(float).eps
LOGGER = logging.getLogger(__name__)

[docs]class DisciplineJacApprox(object):
"""Approximates a discipline Jacobian using finite differences or Complex step."""

COMPLEX_STEP = "complex_step"
FINITE_DIFFERENCES = "finite_differences"

N_CPUS = cpu_count()

def __init__(
self,
discipline,  # type: MDODiscipline
approx_method=FINITE_DIFFERENCES,  # type: str
step=1e-7,  # type: float
parallel=False,  # type: bool
n_processes=N_CPUS,  # type: int
wait_time_between_fork=0,  # type: float
):
"""
Args:
discipline: The discipline
for which the Jacobian approximation shall be made.
approx_method: The approximation method,
either "complex_step" or "finite_differences".
step: The differentiation step.
parallel: Whether to differentiate the discipline in parallel.
n_processes: The maximum number of processors on which to run.
to parallelize the execution;
multiprocessing will copy (serialize) all the disciplines,
while threading will share all the memory
This is important to note
if you want to execute the same discipline multiple times,
you shall use multiprocessing.
wait_time_between_fork: The time waited between two forks
"""
from gemseo.core.mdofunctions.function_generator import MDOFunctionGenerator

self.discipline = discipline
self.approx_method = approx_method
self.step = step
self.generator = MDOFunctionGenerator(discipline)
self.func = None
self.approximator = None
self.auto_steps = {}
self.__par_args = {
"n_processes": n_processes,
"wait_time_between_fork": wait_time_between_fork,
}
self.__parallel = parallel

def _create_approximator(
self,
outputs,  # type: Sequence[str]
inputs,  # type: Sequence[str]
):
"""Create the Jacobian approximation class.

Args:
inputs: The names of the inputs used to differentiate the outputs.
outputs: The names of the outputs to be differentiated.

Raises:
ValueError: If the Jacobian approximation method is unknown.
"""
self.func = self.generator.get_function(
input_names_list=inputs, output_names_list=outputs
)
if self.approx_method not in [self.FINITE_DIFFERENCES, self.COMPLEX_STEP]:
raise ValueError(
"Unknown Jacobian approximation method {}.".format(self.approx_method)
)
self.approximator = factory.create(
self.approx_method,
self.func,
step=self.step,
parallel=self.__parallel,
**self.__par_args
)

[docs]    def auto_set_step(
self,
outputs,  # type: Sequence[str]
inputs,  # type: Sequence[str]
print_errors=True,  # type: bool
numerical_error=EPSILON,  # type: float
):  # type: (...) -> ndarray
r"""Compute the optimal step.

Require a first evaluation of the perturbed functions values.

The optimal step is reached when the truncation error
(cut in the Taylor development),
and the numerical cancellation errors
(round-off when doing :math:f(x+step)-f(x)) are equal.

See:
- https://en.wikipedia.org/wiki/Numerical_differentiation
- *Numerical Algorithms and Digital Representation*,
Knut Morken, Chapter 11, "Numerical Differenciation"

Args:
inputs: The names of the inputs used to differentiate the outputs.
outputs: The names of the outputs to be differentiated.
print_errors: Whether to log the cancellation
and truncation error estimates.
numerical_error: The numerical error
associated to the calculation of :math:f.
By default Machine epsilon (appx 1e-16),
but can be higher.
when the calculation of :math:f requires a numerical resolution.

Returns:
The Jacobian of the function.
"""
self._create_approximator(outputs, inputs)
old_cache_tol = self.discipline.cache_tol
self.discipline.cache_tol = 0.0
x_vect = self._prepare_xvect(inputs, self.discipline.default_inputs)
compute_opt_step = self.approximator.compute_optimal_step
steps_opt, errors = compute_opt_step(x_vect, numerical_error=numerical_error)
if print_errors:
LOGGER.info(
"Set optimal step for finite differences. "
"Estimated approximation errors ="
)
LOGGER.info(errors)
self.discipline.cache_tol = old_cache_tol
data = self.discipline.local_data
data_sizes = {key: val.size for key, val in data.items()}
self.auto_steps = DataConversion.array_to_dict(steps_opt, inputs, data_sizes)
return errors, self.auto_steps

def _prepare_xvect(
self,
inputs,  # type: Iterable[str]
data=None,  # type: Optional[Dict[str,ndarray]]
):  # type: (...) -> ndarray
"""Convert a input data mapping into an input array.

Args:
inputs: The names of the inputs to be used for the differentiation.
data: The input data mapping.
If None, use the local data of the discipline.

Returns:
The input array.
"""
if data is None:
data = self.discipline.local_data
x_vect = DataConversion.dict_to_array(data, inputs)
return x_vect

[docs]    def compute_approx_jac(
self,
outputs,  # type:Iterable[str]
inputs,  # type:Iterable[str]
x_indices=None,  # type: Optional[Sequence[int]]
):  # type: (...) -> Dict[str,Dict[str,ndarray]]
"""Approximate the Jacobian.

Args:
inputs: The names of the inputs used to differentiate the outputs.
outputs: The names of the outputs to be differentiated.
x_indices: The components of the input vector
to be used for the differentiation.
If None, use all the components.

Returns:
The approximated Jacobian.
"""
self._create_approximator(outputs, inputs)
old_cache_tol = self.discipline.cache_tol
self.discipline.cache_tol = 0.0
local_data = self.discipline.local_data
x_vect = self._prepare_xvect(inputs)
if (
self.auto_steps is not None
and array([key in self.auto_steps for key in inputs]).all()
):
step = concatenate([self.auto_steps[key] for key in inputs])
else:
step = self.step

if hasattr(step, "len") and 1 < len(step) != len(x_vect):
raise ValueError(
"Inconsistent step size, "
"expected {} got {}.".format(x_vect.size, len(step))
)
flat_jac = atleast_2d(flat_jac)
data_sizes = {key: len(local_data[key]) for key in chain(inputs, outputs)}
self.discipline.cache_tol = old_cache_tol
return DataConversion.jac_2dmat_to_dict(flat_jac, outputs, inputs, data_sizes)

[docs]    def check_jacobian(
self,
analytic_jacobian,  # type: Dict[str,Dict[str,ndarray]]
outputs,  # type: Iterable[str]
inputs,  # type: Iterable[str]
discipline,  # type: MDODiscipline
threshold=1e-8,  # type: float
plot_result=False,  # type: bool
file_path="jacobian_errors.pdf",  # type: Union[str,Path]
show=False,  # type: bool
figsize_x=10,  # type: int
figsize_y=10,  # type: int
reference_jacobian_path=None,  # type: Optional[Union[str,Path]]
save_reference_jacobian=False,  # type: bool
indices=None,  # type: Optional[Union[int,Sequence[int],slice,Ellipsis]]
):  # type: (...) -> bool
"""Check if the analytical Jacobian is correct with respect to a reference one.

If reference_jacobian_path is not None
and save_reference_jacobian is True,
compute the reference Jacobian with the approximation method
and save it in reference_jacobian_path.

If reference_jacobian_path is not None
and save_reference_jacobian is False,
do not compute the reference Jacobian
but read it from reference_jacobian_path.

If reference_jacobian_path is None,
compute the reference Jacobian without saving it.

Args:
analytic_jacobian: The Jacobian to validate.
inputs: The names of the inputs used to differentiate the outputs.
outputs: The names of the outputs to be differentiated.
threshold: The acceptance threshold for the Jacobian error.
plot_result: Whether to plot the result of the validation
(computed vs approximated Jacobians).
file_path: The path to the output file if plot_result is True.
show: Whether to open the figure.
figsize_x: The x-size of the figure in inches.
figsize_y: The y-size of the figure in inches.
reference_jacobian_path: The path of the reference Jacobian file.
save_reference_jacobian: Whether to save the reference Jacobian.
indices: The indices of the inputs and outputs
for the different sub-Jacobian matrices,
formatted as {variable_name: variable_components}
where variable_components can be either
an integer, e.g. 2
a sequence of integers, e.g. [0, 3],
a slice, e.g. slice(0,3),
the ellipsis symbol (...)
or None, which is the same as ellipsis.
If a variable name is missing, consider all its components.
If None,
consider all the components of all the inputs and outputs.

Returns:
Whether the analytical Jacobian is correct.
"""
inputs_indices = input_indices = outputs_indices = output_indices = None
if indices is not None:
input_indices, inputs_indices = self._compute_variables_indices(
indices,
inputs,
{name: len(self.discipline.default_inputs[name]) for name in inputs},
)

if reference_jacobian_path is None or save_reference_jacobian:
approx_jac_complete = self.compute_approx_jac(
outputs, inputs, input_indices
)
else:
with Path(reference_jacobian_path).open("rb") as infile:

if save_reference_jacobian:
with Path(reference_jacobian_path).open("wb") as outfile:
pickle.dump(approx_jac_complete, outfile)

name = discipline.name
succeed = True

if indices is not None:
outputs_sizes = {
output_name: apprx_jac_dict[next(iter(apprx_jac_dict))].shape
for output_name, apprx_jac_dict in approx_jac_complete.items()
}
output_indices, outputs_indices = self._compute_variables_indices(
indices, outputs, outputs_sizes
)

if inputs_indices is None:
inputs_indices = Ellipsis

if outputs_indices is None:
outputs_indices = Ellipsis

for out_data, apprx_jac_dict in approx_jac_complete.items():
for in_data, approx_jac in apprx_jac_dict.items():
computed_jac = analytic_jacobian[out_data][in_data]
if indices is not None:
computed_jac = computed_jac[
outputs_indices[out_data], inputs_indices[in_data]
]
approx_jac = approx_jac[
outputs_indices[out_data], inputs_indices[in_data]
]

if approx_jac.shape != computed_jac.shape:
succeed = False
msg = (
"{} Jacobian: dp {}/dp {} is of wrong shape; "
"got: {} while expected: {}.".format(
name,
out_data,
in_data,
computed_jac.shape,
approx_jac.shape,
)
)
LOGGER.error(msg)
else:
success_loc = allclose(
computed_jac, approx_jac, atol=threshold, rtol=threshold
)
if not success_loc:
err = amax(
divide(
absolute(computed_jac - approx_jac),
absolute(approx_jac) + 1.0,
)
)
msg = "{} Jacobian: dp {}/d {} is wrong by {}%.".format(
name, out_data, in_data, err * 100.0
)
LOGGER.error(msg)
LOGGER.info("Approximate jacobian = \n%s", approx_jac)
LOGGER.info(
"Provided by linearize method = \n{}%s", computed_jac
)
LOGGER.info(
"Difference of jacobians = \n%s", approx_jac - computed_jac
)
succeed = succeed and success_loc
else:
LOGGER.info(
"Jacobian:  dp %s/dp %s succeeded!", out_data, in_data
)
if succeed:
LOGGER.info("Linearization of MDODiscipline: %s is correct.", name)
else:
LOGGER.info("Linearization of MDODiscipline: %s is wrong.", name)

if plot_result:
self.plot_jac_errors(
analytic_jacobian,
approx_jac_complete,
file_path,
show,
figsize_x,
figsize_y,
)
return succeed

@staticmethod
def _compute_variables_indices(
indices,  # type: Mapping[str,Union[int,Sequence[int],Ellipsis,slice]]
variables_names,  # type: Iterable[str]
variables_sizes,  # type: Mapping[str,int]
):  # type: (...) -> List[int]
"""Return indices.

Args:
indices: The indices for variables
formatted as {variable_name: variable_components}
where variable_components can be either
an integer, e.g. 2
a sequence of integers, e.g. [0, 3],
a slice, e.g. slice(0,3),
the ellipsis symbol (...)
or None, which is the same as ellipsis.
If a variable name is missing, consider all its components.
variables_names: The names of the variables.

Returns:
The indices of the variables.
"""
indices_sequence = []
variables_indices = {}
variable_position = 0
for variable_name in variables_names:
variable_size = variables_sizes[variable_name]
variable_indices = list(range(variable_size))
indices_sequence.append(indices.get(variable_name, variable_indices))

if isinstance(indices_sequence[-1], int):
indices_sequence[-1] = [indices_sequence[-1]]

if isinstance(indices_sequence[-1], slice):
indices_sequence[-1] = variable_indices[indices_sequence[-1]]

if indices_sequence[-1] in [Ellipsis, None]:
indices_sequence[-1] = variable_indices

variables_indices[variable_name] = indices_sequence[-1]
indices_sequence[-1] = [
variable_index + variable_position
for variable_index in indices_sequence[-1]
]
variable_position += variable_size

indices_sequence = [item for sublist in indices_sequence for item in sublist]
return indices_sequence, variables_indices

@staticmethod
computed_jac,  # type: Dict[str,Dict[str,ndarray]]
approx_jac,  # type: Dict[str,Dict[str,ndarray]]
):  # type: (...) -> Tuple[Dict[str,ndarray],Dict[str,ndarray],List[str]]
"""Format the approximate Jacobian dictionaries as a dictionary of gradients.

Args:
computed_jac: The reference computed Jacobian dictionary of dictionaries.
approx_jac: The dictionary of of gradients.

Returns:
grad dict, approx dict, and design var names
"""
in_names = None
for out_data, apprx_jac_dict in approx_jac.items():
com_jac_dict = computed_jac[out_data]

if in_names is None:
in_names = list(iter(computed_jac[out_data].keys()))
x_names = [
inp + "_" + str(i + 1)
for inp in in_names
for i in xrange(apprx_jac_dict[inp].shape)
]

for in_data in in_names:
if n_f == 1:
else:
for i in xrange(n_f):
out_name = out_data + "_" + str(i)

[docs]    def plot_jac_errors(
self,
computed_jac,  # type: ndarray
approx_jac,  # type: ndarray
file_path="jacobian_errors.pdf",  # type: Union[str,Path]
show=False,  # type: bool
figsize_x=10,  # type: int
figsize_y=10,  # type: int
):  # type: (...) -> Figure
"""Generate a plot of the exact vs approximated Jacobian.

Args:
computed_jac: The Jacobian to validate.
approx_jac: The approximated Jacobian.
file_path: The path to the output file if plot_result is True.
show: Whether to open the figure.
figsize_x: The x-size of the figure in inches.
figsize_y: The y-size of the figure in inches.
"""
computed_jac, approx_jac
)
if n_funcs == 0:
nrows = n_funcs // 2
if 2 * nrows < n_funcs:
nrows += 1
ncols = 2
fig, axes = pyplot.subplots(
nrows=nrows,
ncols=2,
sharex=True,
sharey=False,
figsize=(figsize_x, figsize_y),
)
i = 0
j = -1

axes = atleast_2d(axes)
n_subplots = len(axes) * len(axes)
abscissa = arange(len(x_labels))
j += 1
if j == ncols:
j = 0
i += 1
axe = axes[i][j]
axe.set_title(func)
axe.set_xticklabels(x_labels, fontsize=14)
axe.set_xticks(abscissa)
for tick in axe.get_xticklabels():
tick.set_rotation(90)

# Update y labels spacing
vis_labels = [
label for label in axe.get_yticklabels() if label.get_visible() is True
]
pyplot.setp(vis_labels[::2], visible=False)
#             pyplot.xticks(rotation=90)

# xlabel must be written with the same fontsize on the 2 columns
j += 1
axe = axes[i][j]
axe.set_xticklabels(x_labels, fontsize=14)
axe.set_xticks(abscissa)
for tick in axe.get_xticklabels():
tick.set_rotation(90)

fig.suptitle(
"Computed and approximate derivatives. "
+ " blue = computed, red = approximated derivatives",
fontsize=14,
)
if file_path is not None:
pyplot.savefig(file_path)
if show:
pyplot.show()
return fig

[docs]def comp_best_step(
f_p,  # type: ndarray
f_x,  # type: ndarray
f_m,  # type: ndarray
step,  # type: float
epsilon_mach=EPSILON,  # type: float
):  # type: (...) -> Tuple[Optional[ndarray],Optional[ndarray],float]
r"""Compute the optimal step for finite differentiation.

Applied to a forward first order finite differences gradient approximation.

Require a first evaluation of the perturbed functions values.

The optimal step is reached when the truncation error
(cut in the Taylor development),
and the numerical cancellation errors
(round-off when doing :math:f(x+step)-f(x)) are equal.

See:
- https://en.wikipedia.org/wiki/Numerical_differentiation
- *Numerical Algorithms and Digital Representation*,
Knut Morken, Chapter 11, "Numerical Differenciation"

Args:
f_p: The value of the function :math:f at the next step :math:x+\\delta_x.
f_x: The value of the function :math:f at the current step :math:x.
f_m: The value of the function :math:f at the previous step :math:x-\\delta_x.
step: The differentiation step :math:\\delta_x.

Returns:
* The estimation of the truncation error.
None if the Hessian approximation is too small to compute the optimal step.
* The estimation of the cancellation error.
None if the Hessian approximation is too small to compute the optimal step.
* The optimal step.
"""
hess = approx_hess(f_p, f_x, f_m, step)

if abs(hess) < 1e-10:
LOGGER.debug("Hessian approximation is too small, can't compute optimal step.")
return None, None, step

opt_step = 2 * (epsilon_mach * abs(f_x) / abs(hess)) ** 0.5
trunc_error = compute_truncature_error(hess, step)
cancel_error = compute_cancellation_error(f_x, opt_step)
return trunc_error, cancel_error, opt_step

[docs]def compute_truncature_error(
hess,  # type: ndarray
step,  # type: float
):  # type: (...) -> ndarray
r"""Estimate the truncation error.

Defined for a first order finite differences scheme.

Args:
hess: The second-order derivative :math:d^2f/dx^2.
step: The differentiation step.

Returns:
The truncation error.
"""
trunc_error = abs(hess) * step / 2
return trunc_error

[docs]def compute_cancellation_error(
f_x,  # type: ndarray
step,  # type: float
epsilon_mach=EPSILON,
):  # type: (...) -> ndarray
r"""Estimate the cancellation error.

This is the round-off when doing :math:f(x+\\delta_x)-f(x).

Args:
f_x: The value of the function at the current step :math:x.
step: The step used for the calculations of the perturbed functions values.
epsilon_mach: The machine epsilon.

Returns:
The cancellation error.
"""
epsa = epsilon_mach * abs(f_x)
cancel_error = 2 * epsa / step
return cancel_error

[docs]def approx_hess(
f_p,  # type:ndarray
f_x,  # type:ndarray
f_m,  # type:ndarray
step,  # type: float
):  # type: (...) -> ndarray
r"""Compute the second-order approximation of the Hessian matrix :math:d^2f/dx^2.

Args:
f_p: The value of the function :math:f at the next step :math:x+\\delta_x.
f_x: The value of the function :math:f at the current step :math:x.
f_m: The value of the function :math:f at the previous step :math:x-\\delta_x.
step: The differentiation step :math:\\delta_x.

Returns:
The approximation of the Hessian matrix at the current step :math:x.
"""
hess = (f_p - 2 * f_x + f_m) / (step ** 2)
return hess