openforcefield.typing.engines.smirnoff.io.
XMLParameterIOHandler
[source]¶Handles serialization/deserialization of SMIRNOFF ForceField objects from OFFXML format.
Methods
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Parse a SMIRNOFF force field definition in XML format, read from a file. |
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Parse a SMIRNOFF force field definition in XML format. |
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Write the current forcefield parameter set to a file. |
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Write the current forcefield parameter set to an XML string. |
__init__
(self)¶Create a new ParameterIOHandler.
Methods
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Create a new ParameterIOHandler. |
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Parse a SMIRNOFF force field definition in XML format, read from a file. |
|
Parse a SMIRNOFF force field definition in XML format. |
|
Write the current forcefield parameter set to a file. |
|
Write the current forcefield parameter set to an XML string. |
parse_file
(self, source)[source]¶Parse a SMIRNOFF force field definition in XML format, read from a file.
File path of file-like object implementing a read()
method
specifying a SMIRNOFF force field definition in the SMIRNOFF XML format.
If the XML cannot be processed.
If the file could not found.
parse_string
(self, data)[source]¶Parse a SMIRNOFF force field definition in XML format.
A ParseError
is raised if the XML cannot be processed.
A SMIRNOFF force field definition in the SMIRNOFF XML format.