__init__(self,
structs,
basename,
replicate,
multiple_cells,
component=None,
sequence_info=None)
(Constructor)
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Create a CellRunInfo object
- Parameters:
structs (list) - The list of structures to include in the cellbasename (str) - The generic basename for job files. This will be modified based
on the value of replicate, component and multiple_cells to form
the base name for files for this specific cell.replicate (int) - Which replicate this is for - 1-basedmultiple_cells (bool) - Whether there will be multiple replicates of this cellcomponent (int or None) - The structure number this cell is for, or None if this is a mixed
structure cellsequence_info (list or None) - Each item of the list is a tuple. The first item of the list is
the full sequence (type str) of monomer one-letter codes that
give the entire chain sequence. The second item is a tag to be
added to the polymer name for that sequence (used for enumerated
sequences) - Overrides:
object.__init__
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