IMP.pmi.restraints.saxs.SAXSRestraint Class Reference

Basic SAXS restraint. More...

Inherits RestraintBase.

Detailed Description

Basic SAXS restraint.

Note

This class is only available in Python.

Definition at line 22 of file saxs.py.

Public Member Functions
def	__init__
	Builds the restraint. More...

Constructor & Destructor Documentation

def IMP.pmi.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 unless ff_type=IMP.saxs.RESIDUES is used.
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 IMP.saxs.RESIDUES: use residue based form factors using per-residue beads
label	Label for the restraint in outputs
maxq	Maximum q value that the restraint will be evaluated at. If set to 'standard' (the default), the following values will be used (these values were eyeballed by comparing ALL_ATOM calculated SAXS profiles to those calculated with the reduced representations, so could be improved): For ff_type = ALL_ATOMS: 0.5 HEAVY_ATOMS: 0.4 CA_ATOMS and RESIDUES: 0.15

Definition at line 47 of file saxs.py.

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

• saxs.py