""" :module SingFELPhotonDiffractorParameters: Module that holds the SingFELPhotonDiffractorParameters class. """
##########################################################################
# #
# Copyright (C) 2016-2017 Carsten Fortmann-Grote #
# Contact: Carsten Fortmann-Grote <carsten.grote@xfel.eu> #
# #
# This file is part of simex_platform. #
# simex_platform is free software: you can redistribute it and/or modify #
# it under the terms of the GNU General Public License as published by #
# the Free Software Foundation, either version 3 of the License, or #
# (at your option) any later version. #
# #
# simex_platform 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 General Public License for more details. #
# #
# You should have received a copy of the GNU General Public License #
# along with this program. If not, see <http://www.gnu.org/licenses/>. #
# #
##########################################################################
import os
from SimEx.Parameters.AbstractCalculatorParameters import AbstractCalculatorParameters
from SimEx.Parameters.DetectorGeometry import DetectorGeometry
from SimEx.Parameters.PhotonBeamParameters import PhotonBeamParameters
from SimEx.Utilities.EntityChecks import checkAndSetInstance
[docs]class SingFELPhotonDiffractorParameters(AbstractCalculatorParameters):
"""
:class SingFELPhotonDiffractorParameters: Class representing parameters for the SingFELPhotonDiffractor calculator.
"""
def __init__(self,
sample=None,
uniform_rotation=None,
calculate_Compton=None,
slice_interval=None,
number_of_slices=None,
pmi_start_ID=None,
pmi_stop_ID=None,
number_of_diffraction_patterns=None,
beam_parameters=None,
detector_geometry=None,
number_of_MPI_processes=None,
parameters_dictionary=None,
**kwargs
):
"""
:param sample: Name of file containing atomic sample geometry (default None).
:type sample: str
:param uniform_rotation: Whether to perform uniform sampling of rotation space.
:type uniform_rotation: bool, default True
:param calculate_Compton: Whether to calculate incoherent (Compton) scattering.
:type calculate_Compton: bool, default False
:param slice_interval: Length of time slice interval to extract from each trajectory.
:type slice_interval: int, default 100
:param number_of_slices: Number of time slices to read from each trajectory.
:type number_of_slices: int, default 1
:param pmi_start_ID: Identifier for the first pmi trajectory to read in.
:type pmi_start_ID: int, default 1
:param pmi_stop_ID: Identifier for the last pmi trajectory to read in.
:type pmi_stop_ID: int, default 1
:param number_of_diffraction_patterns: Number of diffraction patterns to calculate from each trajectory.
:type number_of_diffraction_patterns: int, default 1
:param beam_parameters: Path of the beam parameter file.
:type beam_parameters: str
:param detector_geometry: Path of the beam geometry file.
:type detector_geometry: str
:param number_of_MPI_processes: Number of MPI processes
:type number_of_MPI_processes: int, default 1
"""
# Legacy support for dictionaries.
if parameters_dictionary is not None:
self.sample = None
self.uniform_rotation = parameters_dictionary['uniform_rotation']
self.calculate_Compton = parameters_dictionary['calculate_Compton']
self.slice_interval = parameters_dictionary['slice_interval']
self.number_of_slices = parameters_dictionary['number_of_slices']
self.pmi_start_ID = parameters_dictionary['pmi_start_ID']
self.pmi_stop_ID = parameters_dictionary['pmi_stop_ID']
self.beam_parameters = parameters_dictionary['beam_parameters']
self.detector_geometry = parameters_dictionary['detector_geometry']
self.number_of_diffraction_patterns = parameters_dictionary['number_of_diffraction_patterns']
else:
# Check all parameters.
self.sample = sample
self.uniform_rotation = uniform_rotation
self.calculate_Compton = calculate_Compton
self.slice_interval = slice_interval
self.number_of_slices = number_of_slices
self.pmi_start_ID = pmi_start_ID
self.pmi_stop_ID = pmi_stop_ID
self.beam_parameters = beam_parameters
self.detector_geometry = detector_geometry
self.number_of_diffraction_patterns = number_of_diffraction_patterns
super(SingFELPhotonDiffractorParameters, self).__init__(**kwargs)
def _setDefaults(self):
""" Set default for required inherited parameters. """
self._AbstractCalculatorParameters__cpus_per_task_default = 1
### Setters and queries.
@property
def sample(self):
""" Query for the 'sample' parameter. """
return self.__sample
@sample.setter
def sample(self, value):
""" Set the 'sample' parameter to a given value.
:param value: The value to set 'sample' to.
"""
# Allow None.
if value is not None:
value = checkAndSetInstance( str, value, None )
self.__sample = value
@property
def uniform_rotation(self):
""" Query for the 'uniform_rotation' parameter. """
return self.__uniform_rotation
@uniform_rotation.setter
def uniform_rotation(self, value):
""" Set the 'uniform_rotation' parameter to a given value.
:param value: The value to set 'uniform_rotation' to.
"""
# Allow None.
if value is not None:
self.__uniform_rotation = checkAndSetInstance( bool, value, True )
else:
self.__uniform_rotation = None
@property
def calculate_Compton(self):
""" Query for the 'calculate_Compton' parameter. """
return self.__calculate_Compton
@calculate_Compton.setter
def calculate_Compton(self, value):
""" Set the 'calculate_Compton' parameter to a given value.
:param value: The value to set 'calculate_Compton' to.
"""
self.__calculate_Compton = checkAndSetInstance( bool, value, False )
@property
def number_of_slices(self):
""" Query for the 'number_of_slices' parameter. """
return self.__number_of_slices
@number_of_slices.setter
def number_of_slices(self, value):
""" Set the 'number_of_slices' parameter to a given value.
:param value: The value to set 'number_of_slices' to.
"""
number_of_slices = checkAndSetInstance( int, value, 1 )
if number_of_slices > 0:
self.__number_of_slices = number_of_slices
else:
raise ValueError( "The parameter 'slice_interval' must be a positive integer.")
@property
def slice_interval(self):
""" Query for the 'slice_interval' parameter. """
return self.__slice_interval
@slice_interval.setter
def slice_interval(self, value):
""" Set the 'slice_interval' parameter to a given value.
:param value: The value to set 'slice_interval' to.
"""
slice_interval = checkAndSetInstance( int, value, 100 )
if slice_interval > 0:
self.__slice_interval = slice_interval
else:
raise ValueError( "The parameter 'slice_interval' must be a positive integer.")
@property
def pmi_start_ID(self):
""" Query for the 'pmi_start_ID' parameter. """
return self.__pmi_start_ID
@pmi_start_ID.setter
def pmi_start_ID(self, value):
""" Set the 'pmi_start_ID' parameter to a given value.
:param value: The value to set 'pmi_start_ID' to.
"""
pmi_start_ID = checkAndSetInstance( int, value, 1 )
if pmi_start_ID >= 0:
self.__pmi_start_ID = pmi_start_ID
else:
raise ValueError("The parameters 'pmi_start_ID' must be a positive integer.")
@property
def pmi_stop_ID(self):
""" Query for the 'pmi_stop_ID' parameter. """
return self.__pmi_stop_ID
@pmi_stop_ID.setter
def pmi_stop_ID(self, value):
""" Set the 'pmi_stop_ID' parameter to a given value.
:param value: The value to set 'pmi_stop_ID' to.
"""
pmi_stop_ID = checkAndSetInstance( int, value, 1 )
if pmi_stop_ID >= 0:
self.__pmi_stop_ID = pmi_stop_ID
else:
raise ValueError("The parameters 'pmi_stop_ID' must be a positive integer.")
@property
def beam_parameters(self):
""" Query for the 'beam_parameters' parameter. """
return self.__beam_parameters
@beam_parameters.setter
def beam_parameters(self, value):
""" Set the 'beam_parameters' parameter to a given value.
:param value: The value to set 'beam_parameters' to.
"""
value = checkAndSetInstance( (str,PhotonBeamParameters), value, None )
if isinstance(value, str):
if not os.path.isfile( value ):
raise IOError("The beam_parameters %s is not a valid file or filename." % (value) )
raise TypeError("Passing beam parameters as a file is currently unsupported. Please use the PhotonBeamParameters class.")
self.__beam_parameters = value
@property
def detector_geometry(self):
""" Query for the 'detector_geometry' parameter. """
return self.__detector_geometry
@detector_geometry.setter
def detector_geometry(self, value):
""" Set the 'detector_geometry' parameter to a given value.
:param value: The value to set 'detector_geometry' to.
"""
if value is None:
print ("WARNING: Geometry not set, calculation will most probably fail.")
else:
value = checkAndSetInstance( (str, DetectorGeometry), value, None )
if isinstance(value, str):
if not os.path.isfile( value ):
raise IOError('The parameter "detector_geometry" %s is not a valid file or filename.' % (value) )
value = DetectorGeometry(filename=value)
# Store on object and return.
self.__detector_geometry = value
@property
def number_of_diffraction_patterns(self):
""" Query for the 'number_of_diffraction_patterns_file' parameter. """
return self.__number_of_diffraction_patterns
@number_of_diffraction_patterns.setter
def number_of_diffraction_patterns(self, value):
""" Set the 'number_of_diffraction_patterns' parameter to a given value.
:param value: The value to set 'number_of_diffraction_patterns' to.
"""
number_of_diffraction_patterns = checkAndSetInstance( int, value, 1 )
if number_of_diffraction_patterns > 0:
self.__number_of_diffraction_patterns = number_of_diffraction_patterns
else:
raise ValueError("The parameters 'number_of_diffraction_patterns' must be a positive integer.")
