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structure.Structure --+ | FFIOStructure
Class to create python interface to force field data. This is just a wrapper around the mmffio/mmfepio functionality. I/O happens through the underlying libraries. mmffio/mmfepio handles are created on demand when ffio/fepio blocks are accesssed.
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ffio = CreateWhenNeeded(_createFFIOBlock, "ffio")
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fepio = CreateWhenNeeded(_createFEPIOBlock, "fepio")
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Inherited from Inherited from |
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Parent class would take care of basic CT data.
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Allows the structure to be copied by copy.copy
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Returns a copy of the structure.
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Write the cms structure to a file, overwriting any previous content. Format is determined from the file suffix if None is specified. otherwise an explicit value of maestro, sd, pdb, or smiles can be used. Only cms format is supported as of know, if other types are choosen, basic CT information would be written, which is taken care by the parent class.
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Append the structure to the file. Format is determined from the file suffix if None is specified, otherwise an explicit value of maestro, sd, pdb, or smiles can be used. Only cms format is supported as of know, if other types are choosen, basic CT information would be written, which is taken care by the parent class.
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