dq_to_dx#

optking.displace.dq_to_dx(intcos, geom, dq, **kwargs)[source]#

Convert dq to dx. Geometry is updated

Parameters:

  • intcos (list of Stre, Bend, Tors, or Oofp)

  • geom (ndarray) – cartesian geometry updated to new geometry

  • dq (displacement in internal coordinates)

  • print_details (bool) – whether to print the attempted and achieved dq

  • threshold (float) – tolerance for inversion of singular values. This argument corresponds to rcond in numpy.linalg.pinv()

Returns:

  • float – rms of cartesian displacement

  • float – absolute maximum of cartesian displacement