IMP Reference Guide
2.20.2
The Integrative Modeling Platform
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Basic SAXS restraint. More...
Basic SAXS restraint.
Definition at line 17 of file /restraints/saxs.py.
Public Member Functions | |
def | __init__ |
Builds the restraint. More... | |
Public Member Functions inherited from IMP.pmi1.restraints.RestraintBase | |
def | __init__ |
Constructor. More... | |
def | add_to_model |
Add the restraint to the model. More... | |
def | evaluate |
Evaluate the score of the restraint. More... | |
def | get_output |
Get outputs to write to stat files. More... | |
def | get_particles_to_sample |
Get any created particles which should be sampled. More... | |
def | get_restraint |
Get the primary restraint set. More... | |
def | get_restraint_for_rmf |
Get the restraint for visualization in an RMF file. More... | |
def | get_restraint_set |
Get the primary restraint set. More... | |
def | set_label |
Set the unique label used in outputs and particle/restraint names. More... | |
def | set_weight |
Set the weight to apply to all internal restraints. More... | |
def IMP.pmi1.restraints.saxs.SAXSRestraint.__init__ | ( | self, | |
input_objects, | |||
saxs_datafile, | |||
weight = 1.0 , |
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ff_type = IMP.saxs.HEAVY_ATOMS , |
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label = None , |
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maxq = 'standard' |
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) |
Builds the restraint.
input_objects | A list of hierarchies or PMI objects that the SAXS restraint will be applied to. This hierarchy MUST be atomic. You can pass a list of CA atom particles to evaluate at residue resolution |
saxs_datafile | the SAXS .dat file. |
weight | Restraint score coefficient |
ff_type | the form factor to use, of the following types:
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label | Label for the restraint in outputs |
maxq | - maximum q value that the restraint will be evaluated at Default values for ff_type = ALL_ATOMS : 0.5. HEAVY_ATOMS : 0.4, CA_ATOMS and RESIDUES = 0.15. These values were eyeballed by comparing ALL_ATOM calculated SAXS profiles to those calculated with the reduced representations, so could be improved. |
Definition at line 39 of file /restraints/saxs.py.