Class Pivot_finder

Class for finding the optimal pivot point for motions between the given models.

Instance Methods

__init__(self, models, coord)
Set up the class for pivot point optimisation for an ensemble of structures.

float func(self, params)
Target function for the optimisation of the motional pivot point from an ensemble of structures.

Method Details

__init__(self, models, coord)
(Constructor)

Set up the class for pivot point optimisation for an ensemble of structures.

Parameters:

• models (list of int or None) - The list of models to use. If set to None, then all models will be used.
• coord (rank-3 numpy array) - The array of molecular coordinates. The first dimension corresponds to the model, the second the atom, the third the coordinate.

func(self, params)

Target function for the optimisation of the motional pivot point from an ensemble of structures.

Parameters:

• params (list) - The parameter vector from the optimisation algorithm.

Returns: float

The target function value defined as the combined RMSD value.