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Correct the resoultion configurator
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@MBartkowiakSTFC
MBartkowiakSTFC committed Jan 3, 2024
1 parent 90574ad commit 977d81e
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Showing 18 changed files with 60 additions and 63 deletions.
4 changes: 1 addition & 3 deletions MDANSE/Src/Framework/Configurators/InstrumentResolutionConfigurator.py
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Expand Up @@ -80,9 +80,7 @@ def configure(self, value):

kernel, parameters = value

kernelCls = IInstrumentResolution.create(kernel.lower())

resolution = kernelCls()
resolution = IInstrumentResolution.create(kernel)

resolution.setup(parameters)

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2 changes: 1 addition & 1 deletion MDANSE/Src/Framework/InstrumentResolutions/GaussianResolution.py
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Expand Up @@ -23,7 +23,7 @@
)


class GaussianInstrumentResolution(IInstrumentResolution):
class GaussianResolution(IInstrumentResolution):
"""Defines an instrument resolution with a gaussian response"""

settings = collections.OrderedDict()
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2 changes: 1 addition & 1 deletion MDANSE/Src/Framework/InstrumentResolutions/IdealResolution.py
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Expand Up @@ -23,7 +23,7 @@
)


class IdealInstrumentResolution(IInstrumentResolution):
class IdealResolution(IInstrumentResolution):
"""Defines an ideal instrument resolution with a Dirac response"""

settings = collections.OrderedDict()
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2 changes: 1 addition & 1 deletion MDANSE/Src/Framework/InstrumentResolutions/LorentzianResolution.py
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Expand Up @@ -23,7 +23,7 @@
)


class LorentzianInstrumentResolution(IInstrumentResolution):
class LorentzianResolution(IInstrumentResolution):
"""
Defines an instrument resolution with a lorentzian response
"""
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2 changes: 1 addition & 1 deletion MDANSE/Src/Framework/InstrumentResolutions/PseudoVoigtResolution.py
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Expand Up @@ -23,7 +23,7 @@
)


class PseudoVoigtInstrumentResolution(IInstrumentResolution):
class PseudoVoigtResolution(IInstrumentResolution):
"""Defines an instrument resolution with a pseudo-voigt response"""

settings = collections.OrderedDict()
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2 changes: 1 addition & 1 deletion MDANSE/Src/Framework/InstrumentResolutions/SquareResolution.py
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Expand Up @@ -23,7 +23,7 @@
)


class SquareInstrumentResolution(IInstrumentResolution):
class SquareResolution(IInstrumentResolution):
"""Defines an instrument resolution with a square response"""

settings = collections.OrderedDict()
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2 changes: 1 addition & 1 deletion MDANSE/Src/Framework/InstrumentResolutions/TriangularResolution.py
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Expand Up @@ -23,7 +23,7 @@
)


class TriangularInstrumentResolution(IInstrumentResolution):
class TriangularResolution(IInstrumentResolution):
"""Defines an instrument resolution with a triangular response"""

settings = collections.OrderedDict()
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6 changes: 3 additions & 3 deletions MDANSE/Src/Framework/QVectors/ApproximateDispersionQVectors.py
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Expand Up @@ -27,7 +27,7 @@ class ApproximateDispersionQVectors(LatticeQVectors):

settings = collections.OrderedDict()
settings["q_start"] = (
"vector",
"VectorConfigurator",
{
"label": "Q start (nm^-1)",
"valueType": float,
Expand All @@ -36,7 +36,7 @@ class ApproximateDispersionQVectors(LatticeQVectors):
},
)
settings["q_end"] = (
"vector",
"VectorConfigurator",
{
"label": "Q end (nm^-1)",
"valueType": float,
Expand All @@ -45,7 +45,7 @@ class ApproximateDispersionQVectors(LatticeQVectors):
},
)
settings["q_step"] = (
"float",
"FloatConfigurator",
{"label": "Q step (nm^-1)", "mini": 1.0e-6, "default": 0.1},
)

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12 changes: 6 additions & 6 deletions MDANSE/Src/Framework/QVectors/CircularLatticeQVectors.py
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Expand Up @@ -27,24 +27,24 @@ class CircularLatticeQVectors(LatticeQVectors):
""" """

settings = collections.OrderedDict()
settings["seed"] = ("integer", {"mini": 0, "default": 0})
settings["seed"] = ("IntegerConfigurator", {"mini": 0, "default": 0})
settings["shells"] = (
"range",
"RangeConfigurator",
{
"valueType": float,
"includeLast": True,
"mini": 0.0,
"default": (0.0, 5.0, 0.5),
},
)
settings["n_vectors"] = ("integer", {"mini": 1, "default": 50})
settings["width"] = ("float", {"mini": 1.0e-6, "default": 1.0})
settings["n_vectors"] = ("IntegerConfigurator", {"mini": 1, "default": 50})
settings["width"] = ("FloatConfigurator", {"mini": 1.0e-6, "default": 1.0})
settings["axis_1"] = (
"vector",
"VectorConfigurator",
{"normalize": False, "notNull": True, "valueType": int, "default": [1, 0, 0]},
)
settings["axis_2"] = (
"vector",
"VectorConfigurator",
{"normalize": False, "notNull": True, "valueType": int, "default": [0, 1, 0]},
)

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12 changes: 6 additions & 6 deletions MDANSE/Src/Framework/QVectors/CircularQVectors.py
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Expand Up @@ -25,19 +25,19 @@ class CircularQVectors(IQVectors):
""" """

settings = collections.OrderedDict()
settings["seed"] = ("integer", {"mini": 0, "default": 0})
settings["seed"] = ("IntegerConfigurator", {"mini": 0, "default": 0})
settings["shells"] = (
"range",
"RangeConfigurator",
{"valueType": float, "includeLast": True, "mini": 0.0},
)
settings["n_vectors"] = ("integer", {"mini": 1, "default": 50})
settings["width"] = ("float", {"mini": 0.0, "default": 1.0})
settings["n_vectors"] = ("IntegerConfigurator", {"mini": 1, "default": 50})
settings["width"] = ("FloatConfigurator", {"mini": 0.0, "default": 1.0})
settings["axis_1"] = (
"vector",
"VectorConfigurator",
{"normalize": True, "notNull": True, "default": [1, 0, 0]},
)
settings["axis_2"] = (
"vector",
"VectorConfigurator",
{"normalize": True, "notNull": True, "default": [0, 1, 0]},
)

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6 changes: 3 additions & 3 deletions MDANSE/Src/Framework/QVectors/DispersionLatticeQVectors.py
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Original file line number Diff line number Diff line change
Expand Up @@ -25,15 +25,15 @@ class DispersionLatticeQVectors(LatticeQVectors):

settings = collections.OrderedDict()
settings["start"] = (
"vector",
"VectorConfigurator",
{"valueType": int, "notNull": False, "default": [0, 0, 0]},
)
settings["direction"] = (
"vector",
"VectorConfigurator",
{"valueType": int, "notNull": True, "default": [1, 0, 0]},
)
settings["n_steps"] = (
"integer",
"IntegerConfigurator",
{"label": "number of steps", "mini": 1, "default": 10},
)

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8 changes: 4 additions & 4 deletions MDANSE/Src/Framework/QVectors/GridQVectors.py
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Expand Up @@ -27,18 +27,18 @@ class GridQVectors(LatticeQVectors):

settings = collections.OrderedDict()
settings["hrange"] = (
"range",
"RangeConfigurator",
{"valueType": int, "includeLast": True, "default": (0, 8, 1)},
)
settings["krange"] = (
"range",
"RangeConfigurator",
{"valueType": int, "includeLast": True, "default": (0, 8, 1)},
)
settings["lrange"] = (
"range",
"RangeConfigurator",
{"valueType": int, "includeLast": True, "default": (0, 8, 1)},
)
settings["qstep"] = ("float", {"mini": 1.0e-6, "default": 0.01})
settings["qstep"] = ("FloatConfigurator", {"mini": 1.0e-6, "default": 0.01})

def _generate(self):
hrange = self._configuration["hrange"]["value"]
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10 changes: 5 additions & 5 deletions MDANSE/Src/Framework/QVectors/LinearLatticeQVectors.py
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Expand Up @@ -27,20 +27,20 @@ class LinearLatticeQVectors(LatticeQVectors):
""" """

settings = collections.OrderedDict()
settings["seed"] = ("integer", {"mini": 0, "default": 0})
settings["seed"] = ("IntegerConfigurator", {"mini": 0, "default": 0})
settings["shells"] = (
"range",
"RangeConfigurator",
{
"valueType": float,
"includeLast": True,
"mini": 0.0,
"default": (0, 5.0, 0.5),
},
)
settings["n_vectors"] = ("integer", {"mini": 1, "default": 50})
settings["width"] = ("float", {"mini": 1.0e-6, "default": 1.0})
settings["n_vectors"] = ("IntegerConfigurator", {"mini": 1, "default": 50})
settings["width"] = ("FloatConfigurator", {"mini": 1.0e-6, "default": 1.0})
settings["axis"] = (
"vector",
"VectorConfigurator",
{"normalize": False, "notNull": True, "valueType": int, "default": [1, 0, 0]},
)

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10 changes: 5 additions & 5 deletions MDANSE/Src/Framework/QVectors/LinearQVectors.py
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Original file line number Diff line number Diff line change
Expand Up @@ -24,20 +24,20 @@ class LinearQVectors(IQVectors):
""" """

settings = collections.OrderedDict()
settings["seed"] = ("integer", {"mini": 0, "default": 0})
settings["seed"] = ("IntegerConfigurator", {"mini": 0, "default": 0})
settings["shells"] = (
"range",
"RangeConfigurator",
{
"valueType": float,
"includeLast": True,
"mini": 0.0,
"default": (0, 5.0, 0.5),
},
)
settings["n_vectors"] = ("integer", {"mini": 1, "default": 50})
settings["width"] = ("float", {"mini": 1.0e-6, "default": 1.0})
settings["n_vectors"] = ("IntegerConfigurator", {"mini": 1, "default": 50})
settings["width"] = ("FloatConfigurator", {"mini": 1.0e-6, "default": 1.0})
settings["axis"] = (
"vector",
"VectorConfigurator",
{"normalize": True, "notNull": True, "default": [1, 0, 0]},
)

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10 changes: 5 additions & 5 deletions MDANSE/Src/Framework/QVectors/MillerIndicesQVectors.py
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Expand Up @@ -25,18 +25,18 @@ class MillerIndicesQVectors(LatticeQVectors):

settings = collections.OrderedDict()
settings["shells"] = (
"range",
"RangeConfigurator",
{
"valueType": float,
"includeLast": True,
"mini": 0.0,
"default": (0, 5.0, 0.5),
},
)
settings["width"] = ("float", {"mini": 1.0e-6, "default": 1.0})
settings["h"] = ("range", {"includeLast": True, "default": (0, 8, 1)})
settings["k"] = ("range", {"includeLast": True, "default": (0, 8, 1)})
settings["l"] = ("range", {"includeLast": True, "default": (0, 8, 1)})
settings["width"] = ("FloatConfigurator", {"mini": 1.0e-6, "default": 1.0})
settings["h"] = ("RangeConfigurator", {"includeLast": True, "default": (0, 8, 1)})
settings["k"] = ("RangeConfigurator", {"includeLast": True, "default": (0, 8, 1)})
settings["l"] = ("RangeConfigurator", {"includeLast": True, "default": (0, 8, 1)})

def _generate(self):
hSlice = slice(
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8 changes: 4 additions & 4 deletions MDANSE/Src/Framework/QVectors/SphericalLatticeQVectors.py
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Expand Up @@ -25,18 +25,18 @@ class SphericalLatticeQVectors(LatticeQVectors):
""" """

settings = collections.OrderedDict()
settings["seed"] = ("integer", {"mini": 0, "default": 0})
settings["seed"] = ("IntegerConfigurator", {"mini": 0, "default": 0})
settings["shells"] = (
"range",
"RangeConfigurator",
{
"valueType": float,
"includeLast": True,
"mini": 0.0,
"default": (0, 5.0, 0.5),
},
)
settings["n_vectors"] = ("integer", {"mini": 1, "default": 50})
settings["width"] = ("float", {"mini": 1.0e-6, "default": 1.0})
settings["n_vectors"] = ("IntegerConfigurator", {"mini": 1, "default": 50})
settings["width"] = ("FloatConfigurator", {"mini": 1.0e-6, "default": 1.0})

def _generate(self):
if self._configuration["seed"]["value"] != 0:
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8 changes: 4 additions & 4 deletions MDANSE/Src/Framework/QVectors/SphericalQVectors.py
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Original file line number Diff line number Diff line change
Expand Up @@ -25,18 +25,18 @@ class SphericalQVectors(IQVectors):
""" """

settings = collections.OrderedDict()
settings["seed"] = ("integer", {"mini": 0, "default": 0})
settings["seed"] = ("IntegerConfigurator", {"mini": 0, "default": 0})
settings["shells"] = (
"range",
"RangeConfigurator",
{
"valueType": float,
"includeLast": True,
"mini": 0.0,
"default": (0, 5.0, 0.5),
},
)
settings["n_vectors"] = ("integer", {"mini": 1, "default": 50})
settings["width"] = ("float", {"mini": 0.0, "default": 1.0})
settings["n_vectors"] = ("IntegerConfigurator", {"mini": 1, "default": 50})
settings["width"] = ("FloatConfigurator", {"mini": 0.0, "default": 1.0})

def _generate(self):
if self._configuration["seed"]["value"] != 0:
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17 changes: 8 additions & 9 deletions MDANSE/Tests/UnitTests/Analysis/test_scattering.py
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Expand Up @@ -28,7 +28,6 @@
@pytest.fixture(scope="module")
def trajectory():
trajectory = HDFTrajectoryInputData(short_traj)
trajectory = (short_traj)
yield trajectory

@pytest.fixture(scope="module")
Expand Down Expand Up @@ -79,13 +78,13 @@ def test_dcsf(trajectory, qvector_spherical_lattice):
parameters['atom_selection'] = None
parameters['atom_transmutation'] = None
parameters['frames'] = (0, 10, 1)
parameters['instrument_resolution'] = ('ideal', {})
parameters['instrument_resolution'] = ('IdealResolution', {})
parameters['output_files'] = (temp_name, ('HDFFormat',))
parameters['q_vectors'] = qvector_spherical_lattice
parameters['running_mode'] = ('monoprocessor',)
parameters['trajectory'] = short_traj
parameters['weights'] = 'b_coherent'
dcsf = IJob.create("DynamicCoherentScatteringFactor")
dcsf = IJob.create("DynamicCoherentStructureFactor")
dcsf.run(parameters,status=True)
assert path.exists(temp_name + '.h5')
assert path.isfile(temp_name + '.h5')
Expand All @@ -97,13 +96,13 @@ def test_disf(trajectory, qvector_spherical_lattice):
parameters['atom_selection'] = None
parameters['atom_transmutation'] = None
parameters['frames'] = (0, 10, 1)
parameters['instrument_resolution'] = ('ideal', {})
parameters['instrument_resolution'] = ('IdealResolution', {})
parameters['output_files'] = (temp_name, ('HDFFormat',))
parameters['q_vectors'] = qvector_spherical_lattice
parameters['running_mode'] = ('monoprocessor',)
parameters['trajectory'] = short_traj
parameters['weights'] = 'b_incoherent2'
disf = IJob.create("DynamicIncoherentScatteringFactor")
disf = IJob.create("DynamicIncoherentStructureFactor")
disf.run(parameters,status=True)
assert path.exists(temp_name + '.h5')
assert path.isfile(temp_name + '.h5')
Expand All @@ -120,7 +119,7 @@ def test_eisf(trajectory, qvector_spherical_lattice):
parameters['running_mode'] = ('monoprocessor',)
parameters['trajectory'] = short_traj
parameters['weights'] = 'b_incoherent'
eisf = IJob.create("ElasticIncoherentScatteringFactor")
eisf = IJob.create("ElasticIncoherentStructureFactor")
eisf.run(parameters,status=True)
assert path.exists(temp_name + '.h5')
assert path.isfile(temp_name + '.h5')
Expand All @@ -132,13 +131,13 @@ def test_gdisf(trajectory):
parameters['atom_selection'] = None
parameters['atom_transmutation'] = None
parameters['frames'] = (0, 10, 1)
parameters['instrument_resolution'] = ('ideal', {})
parameters['instrument_resolution'] = ('IdealResolution', {})
parameters['output_files'] = (temp_name, ('HDFFormat',))
parameters['q_shells'] = (2.0,12.2,2.0)
parameters['running_mode'] = ('monoprocessor',)
parameters['trajectory'] = short_traj
parameters['weights'] = 'b_incoherent2'
gdisf = IJob.create("GaussianDynamicIncoherentScatteringFactor")
gdisf = IJob.create("GaussianDynamicIncoherentStructureFactor")
gdisf.run(parameters,status=True)
assert path.exists(temp_name + '.h5')
assert path.isfile(temp_name + '.h5')
Expand All @@ -150,7 +149,7 @@ def test_gdisf(trajectory):
# parameters['atom_selection'] = None
# parameters['atom_transmutation'] = None
# parameters['frames'] = (0, 10, 1)
# parameters['instrument_resolution'] = ('ideal', {})
# parameters['instrument_resolution'] = ('IdealResolution', {})
# parameters['output_files'] = (temp_name, ('HDFFormat',))
# parameters['q_vectors'] = qvector_spherical_lattice
# parameters['running_mode'] = ('monoprocessor',)
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