IMP Reference Guide
develop.7cb8855c60,2024/10/08
The Integrative Modeling Platform
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Compute the RMSD (without alignment) taking into account the copy ambiguity. More...
Compute the RMSD (without alignment) taking into account the copy ambiguity.
To be used with pmi2 hierarchies. Can be used for instance as follows:
rmsd = IMP.pmi.analysis.RMSD( hier, hier, [mol.get_name() for mol in mols], dynamic0=True, dynamic1=False) output_objects.append(rmsd)
before shuffling the coordinates
Definition at line 461 of file pmi/Analysis.py.
Public Member Functions | |
def | __init__ |
def | get_moldict_coorddict |
return data structure for the RMSD calculation More... | |
def | get_output |
Returns output for IMP.pmi.output.Output object. More... | |
def IMP.pmi.analysis.RMSD.__init__ | ( | self, | |
hier0, | |||
hier1, | |||
molnames, | |||
label = 'None' , |
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dynamic0 = True , |
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dynamic1 = True , |
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metric = IMP.algebra.get_rmsd |
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) |
hier0 | first input hierarchy |
hier1 | second input hierarchy |
molnames | the names of the molecules used for the RMSD if True stores the decorators XYZ and coordinates of hier0 can be update. If false coordinates are static (stored in Vector3Ds) and will never be updated same as above metric what metric should be used |
Definition at line 474 of file pmi/Analysis.py.
def IMP.pmi.analysis.RMSD.get_moldict_coorddict | ( | self, | |
hier, | |||
molnames | |||
) |
return data structure for the RMSD calculation
Definition at line 495 of file pmi/Analysis.py.
def IMP.pmi.analysis.RMSD.get_output | ( | self | ) |
Returns output for IMP.pmi.output.Output object.
Definition at line 579 of file pmi/Analysis.py.