IMP Reference Guide  develop.9f755902c2,2022/12/07 The Integrative Modeling Platform
IMP.pmi1.restraints.saxs.SAXSRestraint Class Reference

Basic SAXS restraint. More...

Inheritance diagram for IMP.pmi1.restraints.saxs.SAXSRestraint:

## Detailed Description

Basic SAXS restraint.

Note
This class is only available in Python.

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...

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...

## Constructor & Destructor Documentation

 def IMP.pmi1.restraints.saxs.SAXSRestraint.__init__ ( self, input_objects, saxs_datafile, weight = 1.0, ff_type = IMP.saxs.HEAVY_ATOMS, label = None, maxq = 'standard' )

Builds the restraint.

Parameters
 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: IMP.saxs.HEAVY_ATOMS: use form factors with implicit hydrogens IMP.saxs.ALL_ATOMS: use individual form factors for all atoms. Does not build missing hydrogens. IMP.saxs.CA_ATOMS: use residue based form factors centered at CA atoms label Label for the restraint in outputs maxq - maximum q value that the restraint will be evaluated at Default vaules 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.

The documentation for this class was generated from the following file: