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- from intelligine.core.exceptions import NoTypeInMolecule, NoCategoryInMolecule
- from intelligine.simulation.molecule.Molecule import Molecule
-
-
- class MoleculeFlavour():
-
- @classmethod
- def new_from_raw_data(cls, raw_data):
- flavour = {}
- for category in raw_data:
- molecules_by_category = raw_data[category]
- for type in molecules_by_category:
- distance, intensity = molecules_by_category[type]
- if category not in flavour:
- flavour[category] = {}
- flavour[category][type] = Molecule(category, type, distance, intensity)
- return cls(flavour)
-
- def get_raw_data(self):
- raw_data = {}
- for category in self._flavour:
- molecules_by_category = self._flavour[category]
- for type in molecules_by_category:
- molecule = molecules_by_category[type]
- if category not in raw_data:
- raw_data[category] = {}
- raw_data[category][type] = (molecule.get_distance(), molecule.get_intensity())
- return raw_data
-
- def __init__(self, flavour):
- self._flavour = flavour
-
- def get_molecule(self, category, type):
- types = self.get_types(category)
- if type not in types:
- raise NoTypeInMolecule()
- return types[type]
-
- def get_types(self, category):
- if category not in self._flavour:
- raise NoCategoryInMolecule()
- return self._flavour[category]
-
- def set_molecule(self, molecule):
- category = molecule.get_category()
- type = molecule.get_type()
-
- if category not in self._flavour:
- self._flavour[category] = {}
-
- self._flavour[category][type] = molecule
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