81 lines
2.8 KiB
Python
81 lines
2.8 KiB
Python
import yaml
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import xml.etree.ElementTree as ET
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import glob
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import sys
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def main():
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output_file = sys.argv[1]
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input_files = sys.argv[2:]
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inp_therm_prop: list[dict] = []
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for glop_filter in input_files:
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for file_name in glob.glob(glop_filter):
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print(f'Processing file: {file_name}...')
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if file_name.endswith('.xml'):
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inp_therm_prop += get_xml_data(file_name)
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else:
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with open(file_name, 'r') as f:
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inp_therm_prop += yaml.safe_load(f)['species']
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therm_prop = []
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added_species_names: set[str] = set()
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for species in inp_therm_prop:
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name = species['name']
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assert isinstance(name, str)
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for element in species['composition']:
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name = name.replace(element.upper(), element)
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if name not in added_species_names and 'E' not in species['composition']:
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species['name'] = name
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therm_prop.append(species)
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added_species_names.add(name)
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with open(output_file, 'w') as f:
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f.write('species:\n')
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for species in sorted(therm_prop, key=lambda s: s['name']):
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f.write('\n- ' + yaml.dump({'name': species['name']}, default_flow_style=False))
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f.write(f' composition: {yaml.dump(species["composition"], default_flow_style=True)}')
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f.write(' thermo:\n')
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f.write(f' model: {species["thermo"]["model"]}\n')
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f.write(f' temperature-ranges: {yaml.dump(species["thermo"]["temperature-ranges"], default_flow_style=True)}')
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f.write(' data:\n')
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for d in species['thermo']['data']:
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f.write(f' - {d}\n')
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f.write(' ' + yaml.dump({'note': species['thermo']['note']}, default_flow_style=False))
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print('Added: ', ', '.join(sorted(added_species_names)))
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def get_xml_data(file_name: str) -> list[dict]:
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xml_data_list: list[dict] = []
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tree = ET.parse(file_name)
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root = tree.getroot()
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for i, child in enumerate(root):
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elements = {el[0]: int(el[1]) for c in child.find('elements').findall('element') for el in c.items()}
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values_temp = [tr for tr in child.findall('T_range')]
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t_ranges = [float(v.attrib['Tlow']) for v in values_temp] + [float(values_temp[-1].attrib['Thigh'])]
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data = [[float(v.text) for v in tr] for tr in values_temp]
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is_gas = child.find('condensed').text == 'False'
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if is_gas:
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xml_data_list.append({
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'name': child.attrib['inp_file_name'],
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'composition': elements,
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'thermo': {
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'model': 'NASA9',
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'temperature-ranges': t_ranges,
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'data': data,
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'note': child.find('comment').text
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}
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})
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return xml_data_list
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if __name__ == "__main__":
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main()
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