meld.system.restraints.DistProfileRestraint

class meld.system.restraints.DistProfileRestraint(system, scaler, ramp, atom1, atom2, r_min, r_max, n_bins, spline_params, scale_factor)[source]

Bases: SelectableRestraint

A spline-based distance profile restraint between two atoms

__init__(system, scaler, ramp, atom1, atom2, r_min, r_max, n_bins, spline_params, scale_factor)[source]

Initialize a DistProfileRestraint

Parameters

  • system (ISystem) – the system this restraint belongs to

  • scaler (Optional[RestraintScaler]) – scale the force with alpha

  • time (ramp; scale the force over) –

  • atom1 (AtomIndex) – the first atom in the bond

  • atom2 (AtomIndex) – the second atom in the bond

  • r_min (Quantity) – the minimum distance in the lookup table

  • r_max (Quantity) – the maximum distance in the lookup table

  • n_bins (int) – the number of bins in the lookup table

  • spline_params (ndarray) – the spline coefficient lookup table, shape(n_bins, 4)

  • scale_factor (Quantity) – scale the energy

Methods

__init__(system, scaler, ramp, atom1, atom2, ...)

Initialize a DistProfileRestraint