Package schrodinger :: Package structutils :: Module rmsd :: Class ConformerRmsdX

[frames] | no frames]

Class ConformerRmsdX

   object --+    
            |    
ConformerRmsd --+
                |
               ConformerRmsdX

Instance Methods

__init__(self, *args, **kwargs)
x.__init__(...) initializes x; see help(type(x)) for signature

Inherited from ConformerRmsd: __str__, calculate, evaluateAsl, getRmsdDataname, populatePatternDict, renumberBySymmetry, renumberWorkingStructures, writeCommand, writeStructures

Inherited from ConformerRmsd (private): _encodeOriginalAtomNumbers, _extractSuperimposeAslStructure, _getReducedStructure, _prepareStructures, _superimpose

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __subclasshook__

Instance Variables

Inherited from ConformerRmsd: max_distance, max_distance_atom_1, max_distance_atom_2, max_permutations, orig_index_prop, precision, renumber_structures, rmsd, rmsd_str, superposition_matrix, use_heavy_atom_graph, use_symmetry

Properties

Inherited from object: __class__

Method Details

init(self, *args, **kwargs)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

reference_structure - Template structure
test_structure - The mobile structure.
asl_expr - Atom Language Expression to identify the the atoms used to calculate the RMSD and base the superimpose alignment.
in_place - If True, calculate the RMSD without moving the test_structure. Otherwise, perform the optimal alignment then calculate the RMSD.

Overrides: object.__init__

(inherited documentation)