Showing 1 of 3 files from the diff.

@@ -267,6 +267,7 @@
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    def __init__(
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        self,
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        *sources,
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        aromaticity_model=DEFAULT_AROMATICITY_MODEL,
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        parameter_handler_classes=None,
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        parameter_io_handler_classes=None,
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        disable_version_check=False,
@@ -285,6 +286,8 @@
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            If multiple files are specified, any top-level tags that are repeated will be merged if they are compatible,
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            with files appearing later in the sequence resulting in parameters that have higher precedence.
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            Support for multiple files is primarily intended to allow solvent parameters to be specified by listing them last in the sequence.
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        aromaticity_model : string, default='OEAroModel_MDL'
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            The aromaticity model used by the force field. Currently, only 'OEAroModel_MDL' is supported
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        parameter_handler_classes : iterable of ParameterHandler classes, optional, default=None
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            If not None, the specified set of ParameterHandler classes will be instantiated to create the parameter object model.
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            By default, all imported subclasses of ParameterHandler are automatically registered.
@@ -320,6 +323,7 @@
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        # Clear all object fields
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        self._initialize()
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        self.aromaticity_model = aromaticity_model
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        # Store initialization options
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        self.disable_version_check = disable_version_check
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        # if True, we won't check which SMIRNOFF version number we're parsing
@@ -361,7 +365,7 @@
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        self._disable_version_check = (
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            False  # if True, will disable checking compatibility version
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        )
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        self._aromaticity_model = DEFAULT_AROMATICITY_MODEL  # aromaticity model
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        self._aromaticity_model = None
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        self._parameter_handler_classes = (
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            OrderedDict()
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        )  # Parameter handler classes that _can_ be initialized if needed
@@ -374,7 +378,6 @@
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        self._parameter_io_handlers = (
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            OrderedDict()
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        )  # ParameterIO classes to be used for each file type
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        self._aromaticity_model = None
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        self._author = None
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        self._date = None
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@@ -414,7 +417,19 @@
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                )
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            )
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    def _set_aromaticity_model(self, aromaticity_model):
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    @property
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    def aromaticity_model(self):
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        """Returns the aromaticity model for this ForceField object.
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        Returns
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        -------
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        aromaticity_model
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            The aromaticity model for this force field.
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        """
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        return self._aromaticity_model
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    @aromaticity_model.setter
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    def aromaticity_model(self, aromaticity_model):
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        """
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        Register that this forcefield is using an aromaticity model. Will check for
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        compatibility with other aromaticity model(s) already in use.
@@ -441,17 +456,6 @@
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        self._aromaticity_model = aromaticity_model
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    @property
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    def aromaticity_model(self):
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        """Returns the aromaticity model for this ForceField object.
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        Returns
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        -------
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        aromaticity_model
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            The aromaticity model for this force field.
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        """
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        return self._aromaticity_model
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    def _add_author(self, author):
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        """
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        Add an author to this forcefield. If this functional is called multiple times, all provided authors
@@ -964,7 +968,7 @@
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        # others loaded by this ForceField
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        if "aromaticity_model" in smirnoff_data["SMIRNOFF"]:
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            aromaticity_model = smirnoff_data["SMIRNOFF"]["aromaticity_model"]
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            self._set_aromaticity_model(aromaticity_model)
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            self.aromaticity_model = aromaticity_model
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        elif self._aromaticity_model is None:
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            raise ParseError(
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openforcefield 70.80%
Project Totals (18 files) 70.80%
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