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Unit overhaul 2/6: Centralize Q-index validation via verify_Q_index #222

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12 changes: 6 additions & 6 deletions src/easydynamics/analysis/analysis.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,7 @@
from easydynamics.settings.detailed_balance_settings import DetailedBalanceSettings
from easydynamics.utils.plotting import slicerplot_with_residuals
from easydynamics.utils.utils import _in_notebook
from easydynamics.utils.utils import verify_Q_index


class Analysis(AnalysisBase):
Expand Down Expand Up @@ -253,7 +254,7 @@ def calculate(
if Q_index is None:
return [analysis.calculate(energy=energy) for analysis in self.analysis_list]

Q_index = self._verify_Q_index(Q_index)
verify_Q_index(Q_index=Q_index, Q=self.Q)
return self.analysis_list[Q_index].calculate(energy=energy)

def fit(
Expand Down Expand Up @@ -291,7 +292,7 @@ def fit(
'No Q values available for fitting. Please check the experiment data.'
)

Q_index = self._verify_Q_index(Q_index)
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)

if fit_method == 'independent':
if Q_index is not None:
Expand Down Expand Up @@ -347,9 +348,8 @@ def plot_data_and_model(
InteractiveFigure
A Plopp InteractiveFigure containing the plot of the data and model.
"""

verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)
if Q_index is not None:
Q_index = self._verify_Q_index(Q_index)
return self.analysis_list[Q_index].plot_data_and_model(
plot_components=plot_components,
add_background=add_background,
Expand Down Expand Up @@ -627,8 +627,8 @@ def fix_energy_offset(self, Q_index: int | None = None) -> None:
Index of the Q value to fix the energy offset for. If None, fixes the energy offset for
all Q values.
"""
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)
if Q_index is not None:
Q_index = self._verify_Q_index(Q_index)
self.analysis_list[Q_index].fix_energy_offset()
else:
for analysis in self.analysis_list:
Expand All @@ -645,8 +645,8 @@ def free_energy_offset(self, Q_index: int | None = None) -> None:
Index of the Q value to free the energy offset for. If None, frees the energy offset
for all Q values.
"""
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)
if Q_index is not None:
Q_index = self._verify_Q_index(Q_index)
self.analysis_list[Q_index].free_energy_offset()
else:
for analysis in self.analysis_list:
Expand Down
8 changes: 5 additions & 3 deletions src/easydynamics/analysis/analysis1d.py
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@
from easydynamics.settings.detailed_balance_settings import DetailedBalanceSettings
from easydynamics.utils.detailed_balance import detailed_balance_factor
from easydynamics.utils.plotting import slicerplot_with_residuals
from easydynamics.utils.utils import verify_Q_index


class Analysis1d(AnalysisBase):
Expand Down Expand Up @@ -119,7 +120,8 @@ def __init__(
extra_parameters=extra_parameters,
)

self._Q_index = self._verify_Q_index(Q_index)
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)
self._Q_index = Q_index

if self._Q_index is not None and self.experiment is not None:
masked_energy = self.experiment.get_masked_energy(Q_index=self._Q_index)
Expand Down Expand Up @@ -158,8 +160,8 @@ def Q_index(self, value: int | None) -> None:
value : int | None
The Q index.
"""

self._Q_index = self._verify_Q_index(value)
verify_Q_index(Q_index=value, Q=self.Q, allow_none=True)
self._Q_index = value
self._on_Q_index_changed()

#############
Expand Down
31 changes: 0 additions & 31 deletions src/easydynamics/analysis/analysis_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -494,37 +494,6 @@ def _on_convolution_settings_changed(self) -> None:
For subclasses that implement convolution, this method can be overridden
"""

def _verify_Q_index(self, Q_index: int | None) -> int | None:
"""
Verify that the Q index is valid.

Parameters
----------
Q_index : int | None
The Q index to verify.

Raises
------
TypeError
If Q_index is not an integer or None.
IndexError
If the Q index is not valid.

Returns
-------
int | None
The verified Q index.
"""
if Q_index is None:
return None

if not isinstance(Q_index, int):
raise TypeError('Q_index must be an integer or None.')

if Q_index < 0 or (self.Q is not None and Q_index >= len(self.Q)):
raise IndexError('Q_index must be a valid index for the Q values.')
return Q_index

def _verify_energy(self, energy: sc.Variable | None) -> sc.Variable | None:
"""
Verify that the provided energy is the correct type.
Expand Down
13 changes: 2 additions & 11 deletions src/easydynamics/experiment/experiment.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,7 @@

from easydynamics.base_classes.easydynamics_base import EasyDynamicsBase
from easydynamics.utils.utils import _in_notebook
from easydynamics.utils.utils import verify_Q_index


class Experiment(EasyDynamicsBase):
Expand Down Expand Up @@ -239,11 +240,6 @@ def get_masked_energy(self, Q_index: int) -> sc.Variable | None:
Q_index : int
The Q index to get the masked energy values for.

Raises
------
IndexError
If Q_index is not a valid index for the Q values.

Returns
-------
sc.Variable | None
Expand All @@ -252,12 +248,7 @@ def get_masked_energy(self, Q_index: int) -> sc.Variable | None:
if self.binned_data is None:
return None

if (
not isinstance(Q_index, int)
or Q_index < 0
or (self.Q is not None and Q_index >= len(self.Q))
):
raise IndexError('Q_index must be a valid index for the Q values.')
verify_Q_index(Q_index, self.Q)

energy = self.binned_data.coords['energy']
_, _, _, mask = self._extract_x_y_weights_only_finite(Q_index=Q_index)
Expand Down
31 changes: 3 additions & 28 deletions src/easydynamics/sample_model/diffusion_model/delta_lorentz.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,7 @@
from easydynamics.sample_model.diffusion_model.diffusion_model_base import DiffusionModelBase
from easydynamics.utils.utils import Numeric
from easydynamics.utils.utils import Q_type
from easydynamics.utils.utils import verify_Q_index

MINIMUM_WIDTH = 1e-10 # To avoid division by zero

Expand Down Expand Up @@ -587,22 +588,9 @@ def get_independent_variables(self, Q_index: int | None = None) -> list[Paramete
-------
list[Parameter]
List of independent variables in the model.

Raises
------
ValueError
If Q_index is not None and is not a valid index for the Q values in the model.
"""

if Q_index is not None and (
not isinstance(Q_index, int)
or Q_index < 0
or Q_index >= len(self._component_collections)
):
raise ValueError(
f'Q_index must be an integer between 0 and '
f'{len(self._component_collections) - 1}, or None.'
)
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)

variables = []
if self._allow_Q_variation['A_0'] is True:
Expand All @@ -629,22 +617,9 @@ def get_all_variables(self, Q_index: int | None = None) -> list[DescriptorNumber
-------
list[DescriptorNumber]
List of all variables in the model.

Raises
------
ValueError
If Q_index is not None and is not a valid index for the Q values in the model.
"""

if Q_index is not None and (
not isinstance(Q_index, int)
or Q_index < 0
or Q_index >= len(self._component_collections)
):
raise ValueError(
f'Q_index must be an integer between 0 and '
f'{len(self._component_collections) - 1}, or None.'
)
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)

variables = self.get_global_variables()
variables.extend(self.get_independent_variables(Q_index=Q_index))
Expand Down
47 changes: 4 additions & 43 deletions src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,7 @@
from easydynamics.utils.utils import Numeric
from easydynamics.utils.utils import Q_type
from easydynamics.utils.utils import _validate_and_convert_Q
from easydynamics.utils.utils import verify_Q_index


class DiffusionModelBase(EasyDynamicsModelBase):
Expand Down Expand Up @@ -305,21 +306,8 @@ def get_independent_variables(self, Q_index: int | None = None) -> list[Paramete
-------
list[Parameter]
List of independent variables in the model.

Raises
------
ValueError
If Q_index is not None and is not a valid index for the Q values in the model.
"""
if Q_index is not None and (
not isinstance(Q_index, int)
or Q_index < 0
or Q_index >= len(self._component_collections)
):
raise ValueError(
f'Q_index must be an integer between 0 and '
f'{max(len(self._component_collections) - 1, 0)}, or None.'
)
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)

return []

Expand All @@ -337,22 +325,8 @@ def get_all_variables(self, Q_index: int | None = None) -> list[Parameter]:
-------
list[Parameter]
A list of all Parameters from the diffusion model.

Raises
------
ValueError
If Q_index is out of bounds for the number of ComponentCollections.
"""

if Q_index is not None and (
not isinstance(Q_index, int)
or Q_index < 0
or Q_index >= len(self._component_collections)
):
raise ValueError(
f'Q_index must be an integer between 0 and '
f'{max(len(self._component_collections) - 1, 0)}, or None.'
)
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)

variables = self.get_global_variables()
variables.extend(self.get_independent_variables(Q_index))
Expand Down Expand Up @@ -464,29 +438,16 @@ def get_component_collections(
The index of the desired ComponentCollection. If None, all ComponentCollections are
returned.

Raises
------
TypeError
If Q_index is not an int.
IndexError
If Q_index is out of bounds for the number of ComponentCollections.

Returns
-------
ComponentCollection | list[ComponentCollection]
The ComponentCollection at the specified Q index. If Q_index is None, a list of all
ComponentCollections is returned.
"""
verify_Q_index(Q_index=Q_index, Q=self.Q, allow_none=True)
if Q_index is None:
return self._component_collections

if not isinstance(Q_index, int):
raise TypeError(f'Q_index must be an int, got {type(Q_index).__name__}')
if Q_index < 0 or Q_index >= len(self._component_collections):
raise IndexError(
f'Q_index {Q_index} is out of bounds for component collections '
f'of length {len(self._component_collections)}'
)
return self._component_collections[Q_index]

# ------------------------------------------------------------------
Expand Down
42 changes: 4 additions & 38 deletions src/easydynamics/sample_model/instrument_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,7 @@
from easydynamics.utils.utils import Q_type
from easydynamics.utils.utils import _validate_and_convert_Q
from easydynamics.utils.utils import _validate_unit
from easydynamics.utils.utils import verify_Q_index


class InstrumentModel(NewBase):
Expand Down Expand Up @@ -395,13 +396,6 @@ def get_all_variables(self, Q_index: int | None = None) -> list[Parameter]:
The index of the Q value to get variables for. If None, get variables for all Q values.


Raises
------
TypeError
If Q_index is not an int or None.
IndexError
If Q_index is out of bounds for the Q values in the InstrumentModel.

Returns
-------
list[Parameter]
Expand All @@ -413,15 +407,10 @@ def get_all_variables(self, Q_index: int | None = None) -> list[Parameter]:
return []

self._ensure_energy_offsets_current()
verify_Q_index(Q_index=Q_index, Q=self._Q, allow_none=True)
if Q_index is None:
variables = [self._energy_offsets[i] for i in range(len(self._Q))]
else:
if not isinstance(Q_index, int):
raise TypeError(f'Q_index must be an int or None, got {type(Q_index).__name__}')
if Q_index < 0 or Q_index >= len(self._Q):
raise IndexError(
f'Q_index {Q_index} is out of bounds for Q of length {len(self._Q)}'
)
variables = [self._energy_offsets[Q_index]]

variables.extend(self._background_model.get_all_variables(Q_index=Q_index))
Expand Down Expand Up @@ -458,10 +447,6 @@ def get_energy_offset(
------
ValueError
If no Q values are set in the InstrumentModel.
IndexError
If Q_index is out of bounds.
TypeError
If Q_index is not an int or None.

Returns
-------
Expand All @@ -473,15 +458,10 @@ def get_energy_offset(
raise ValueError('No Q values are set in the InstrumentModel.')

self._ensure_energy_offsets_current()
verify_Q_index(Q_index=Q_index, Q=self._Q, allow_none=True)
if Q_index is None:
return self._energy_offsets

if not isinstance(Q_index, int):
raise TypeError(f'Q_index must be an int or None, got {type(Q_index).__name__}')

if Q_index < 0 or Q_index >= len(self._Q):
raise IndexError(f'Q_index {Q_index} is out of bounds for Q of length {len(self._Q)}')

return self._energy_offsets[Q_index]

def fix_energy_offset(self, Q_index: int | None = None) -> None:
Expand Down Expand Up @@ -531,27 +511,13 @@ def _fix_or_free_energy_offset(self, Q_index: int | None = None, fixed: bool = T
energy offsets for all Q values.
fixed : bool, default=True
Whether to fix (True) or free (False) the energy offset.

Raises
------
TypeError
If Q_index is not an int or None.
IndexError
If Q_index is out of bounds for the Q values in the InstrumentModel.
"""

self._ensure_energy_offsets_current()
verify_Q_index(Q_index=Q_index, Q=self._Q, allow_none=True)
if Q_index is None:
for offset in self._energy_offsets:
offset.fixed = fixed
else:
if not isinstance(Q_index, int):
raise TypeError(f'Q_index must be an int or None, got {type(Q_index).__name__}')

if Q_index < 0 or Q_index >= len(self._Q):
raise IndexError(
f'Q_index {Q_index} is out of bounds for Q of length {len(self._Q)}'
)
self._energy_offsets[Q_index].fixed = fixed

def _ensure_energy_offsets_current(self) -> None:
Expand Down
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