Source code for casinotools.file_format.casino2.generate_sim_file
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
.. py:currentmodule:: casinotools.file_format.casino2.generate_sim_file
.. moduleauthor:: Hendrix Demers <hendrix.demers@mail.mcgill.ca>
Description
"""
###############################################################################
# Copyright 2020 Hendrix Demers
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
###############################################################################
# Standard library modules.
# Third party modules.
# Local modules.
# Project modules.
from casinotools.file_format.casino2.file import File
# Globals and constants variables.
[docs]
class GenerateSimFile:
def __init__(self, template_filepath):
self._templateFilepath = template_filepath
self._optionSimulationData = self._extract_option_simulation_data(self._templateFilepath)
[docs]
def get_option_simulation_data(self):
return self._optionSimulationData
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def set_number_electrons(self, number_electrons):
self._optionSimulationData.get_simulation_options().set_number_electrons(number_electrons)
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def set_incident_energy_keV(self, energy_keV):
self._optionSimulationData.get_simulation_options().set_incident_energy_keV(energy_keV)
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def set_toa_deg(self, toa_deg):
self._optionSimulationData.get_simulation_options().set_toa_deg(toa_deg)
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def set_beam_angle_deg(self, beam_angle_deg):
self._optionSimulationData.get_simulation_options().set_beam_angle_deg(beam_angle_deg)
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def add_elements(self, symbols, weight_fractions=None):
self._remove_all_elements()
if weight_fractions is None:
weight_fractions = []
if len(weight_fractions) == len(symbols) - 1:
last_weight_fraction = 1.0 - sum(weight_fractions)
weight_fractions.append(last_weight_fraction)
assert len(weight_fractions) == len(symbols)
for symbol, weightFraction in zip(symbols, weight_fractions):
self._add_element(symbol, weightFraction)
self._optionSimulationData.get_region_options().get_region(0).update()
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def _remove_all_elements(self):
self._optionSimulationData.get_region_options().get_region(0).remove_all_elements()
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def _add_element(self, symbol, weight_fraction=1.0):
number_x_ray_layers = self._optionSimulationData.get_simulation_options().get_number_x_ray_layers()
self._optionSimulationData.get_region_options().get_region(0).add_element(symbol, weight_fraction,
number_x_ray_layers)
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def save(self, filepath):
file = File()
file.set_option_simulation_data(self._optionSimulationData)
file.write(filepath)
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def set_direction_cosines(self, direction_cosines_model):
self._optionSimulationData.get_simulation_options().set_direction_cosines(direction_cosines_model)
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def set_electron_elastic_cross_section(self, cross_section_model):
options = self._optionSimulationData.get_simulation_options()
options.set_total_electron_elastic_cross_section(cross_section_model)
options.set_partial_electron_elastic_cross_section(cross_section_model)
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def set_ionization_cross_section(self, cross_section_model):
self._optionSimulationData.get_simulation_options().set_ionization_cross_section_type(cross_section_model)
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def set_ionization_potential(self, model):
self._optionSimulationData.get_simulation_options().set_ionization_potential_type(model)