Internal Classes

The objects that are most likely to be needed have been either separted out into their own pages or are detailed in Interfaces. Additional classes are documented here.

History

class optking.history.Step(geom, E, forces, cart_grad)

Stores basic data: geometry, forces, step information, etc… for a given step of an Optimization

class optking.history.History(params=None)

A collection of Steps objects. Manages updating the hessian.

Backtransformation

optking.displace Module

Functions related to taking the step computed by the OptimizationAlgorithm. optking.stepAlgorithms.OptimizationAlgorithm.take_step() calls the main function displace_molsys() to compute a new geometry and update the molecular system to reflect the new step. A new geometry must be computed via an interactive backtransformation which is not guaranteed to converge.

Functions

adjust_unmet_constraints(frag, ...)	Perform additional backtransformation to correct for constrained coordinates that do not meet the constraint
back_transformation(intcos, geom, dq, **kwargs)
displace_frag(frag, dq_in, **kwargs)	Converts internal coordinate step into the new cartesian geometry
displace_molsys(molsys, dq_in[, fq])	Manage internal coordinate step for a molecular system
dq_to_dx(intcos, geom, dq, **kwargs)	Convert dq to dx.
get_unmet_constraints(frag, geom, q_orig)	Identify coordinates with unmet constraints and determines the nessecary corrective step