meld.parse.get_rdc_restraints

meld.parse.get_rdc_restraints(system, alignment_index, scaler, ramp=None, quadratic_cut=None, filename=None, content=None, file=None)[source]

Reads restraints from file and returns as RdcRestraint object.

Parameters
  • system (ISystem) – the system object for the restraints to be added to.

  • alignment_index (int) – index of the alignment tensor to use

  • scaler (RestraintScaler) – object to scale the force constant.

  • ramp (Optional[TimeRamp]) – ramp, default is ConstantRamp()

  • quadratic_cut (Optional[Quantity]) – restraints become linear beyond this deviation, default 999 Hz

  • filename (Optional[str]) – filename to open

  • content (Optional[str]) – contents to process

  • file (Optional[TextIO]) – object to read from

Return type

List[RdcRestraint]

Returns

list of restraints from input

Note

The value of kappa is assumed to be in units of Hz Angstrom3.

Note

All indexing in the input file is assumed to be 1-based.

Note

The expected order of columns in the input file is:

  • residue i

  • atom name i

  • residue j

  • atom name j

  • observed splitting (Hz)

  • experiment (ignored)

  • tolerance (Hz)

  • kappa (Hz\AA3)

  • force constant (kJmol1Hz2)

  • weight