ost::mol::alg::helix_kinks Namespace Reference

Functions
def	AnalyzeHelixKink
def	CalculateHelixKink

---

Detailed Description

Functions to calculate helix kinks: bend, face shift and wobble angles

Author: Niklaus Johner

---

Function Documentation

def ost::mol::alg::helix_kinks::AnalyzeHelixKink	(		t,
			sele,
			proline = False
	)

This function calculates the bend, wobble and face-shift angles in an alpha-
helix over a trajectory. The determination is more stable if there are at
least 4 residues on each side (8 is even better) of the proline around which
the helix is kinked. The selection should contain all residues in the correct
order and with no gaps and no missing C-alphas.

:param t: The trajectory to be analyzed
:type t: :class:`~ost.mol.CoordGroup`
:param sele: A selection containing the alpha helix to be analyzed
:type sele: :class:`~ost.mol.EntityView`
:param proline: A selection containing only the proline (or another residue)
                around which the helix is kinked. If False, the proline will
                be searched for automatically
:type proline: :class:`ost.mol.EntityView`

:return: A tuple (bend_angle, face_shift, wobble_angle).
:rtype: (FloatList, FLoatList, FloatList)

Definition at line 76 of file helix_kinks.py.

def ost::mol::alg::helix_kinks::CalculateHelixKink	(		sele,
			proline = False
	)

This function calculates the bend, wobble and face-shift angles in an alpha-
helix of an EntityView. The determination is more stable if there are at least
4 residues on each side (8 is even better) of the proline around which the
helix is kinked. The selection should contain all residues in the correct
order and with no gaps and no missing C-alphas.

:param sele: A selection containing the alpha helix to be analyzed
:type sele:  :class:`~ost.mol.EntityView`
:param proline: A selection containing only the proline (or another residue)
                around which the helix is kinked. If False, the proline will
                be searched for automatically
:type proline:  :class:`ost.mol.EntityView`

:return: A tuple (bend_angle, face_shift, wobble_angle).
:rtype: (float, float, float)

Definition at line 122 of file helix_kinks.py.