RTFContainer¶
A class for reading and CHARMM .rtf topology files.
Index¶
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A class for managing CHARMM .rtf topology files. |
Return a dictionary mapping atom types to atomic charges. |
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Convert all statements in |
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Construct a new |
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Concatenate multiple RTFContainers into a single instance. |
API¶
- class FOX.RTFContainer(mass, atom, bond, impr, angles, dihe, charmm_version=(0, 0), auto=None)[source]
A class for managing CHARMM .rtf topology files.
Examples
>>> from FOX import RTFContainer >>> input_file = str(...) >>> rtf = RTFContainer.from_file(input_file)
- mass
A dataframe holding all MASS-related info.
- atom
A dataframe holding all ATOM-related info.
- bond
A dataframe holding all BOND-related info.
- property impropers
A dataframe holding all IMPR-related info.
- angles
A dataframe holding all ANGLES-related info.
- property dihedrals
A dataframe holding all DIHE-related info.
- charmm_version
The CHARMM version used for generating the .rtf file
- auto
A set with all .rtf statements that should be auto-generated.