diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index fc6ac170c8283343306325fa5f6a52bb82c50c00..2292b77202f10467edab34c83d8323b3005955fb 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -860,6 +860,11 @@ used to skip frames in the analysis. consecutive frames analyzed. +:mod:`mol.alg.helix_kinks <ost.mol.alg.helix_kinks>` -- Algorithms to calculate Helix Kinks +================================================================================================ +.. autofunction:: ost.mol.alg.helix_kinks.CalculateHelixKink + +.. autofunction:: ost.mol.alg.helix_kinks.AnalyzeHelixKink diff --git a/modules/mol/alg/pymod/helix_kinks.py b/modules/mol/alg/pymod/helix_kinks.py index d57196bc5dc92d55e7b6f1abe6a7479b333b4fd2..eac71f4777c854d9ef2e78625809538291cb44e4 100644 --- a/modules/mol/alg/pymod/helix_kinks.py +++ b/modules/mol/alg/pymod/helix_kinks.py @@ -80,13 +80,17 @@ def AnalyzeHelixKink(t,sele,proline=False): there are at least 4 residues on each side (8 is even better) of the prolin 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. - Input: - t : The trajectory to be analyzed (CoordGroup) - sele : A selection containing the alpha helix to be analyzed (EntityView) - proline=False : An EntityView containing only the proline (or another residue) around which the - helix is kinked. If False, the proline will be serached for automatically - Output: - (bend_angle,face_shift,wobble_angle) : a tuple of FloatLists + + :param t: The trajectory to be analyzed + :type t: `~ost.mol.CoordGroup` + :param sele: A selection containing the alpha helix to be analyzed + :type sele: :class:`~ost.mol.EntityView` + :param proline=False: A selection containing only the proline (or another residue) around + which the helix is kinked. If False, the proline will be serached for automatically + :type proline: :class:`ost.mol.EntityView` + + :return: A tuple (bend_angle, face_shift, wobble_angle). + :rtype: (FloatList, FLoatList, FloatList) """ n_frames=t.GetFrameCount() (proline,proline_ca)=__FindProline(sele,proline) @@ -121,12 +125,15 @@ def CalculateHelixKink(sele,proline=False): there are at least 4 residues on each side (8 is even better) of the prolin 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. - Input: - sele : A selection containing the alpha helix to be analyzed (EntityView) - proline=False : An EntityView containing only the proline (or another residue) around which the - helix is kinked. If False, the proline will be serached for automatically - Output: - (bend_angle,face_shift,wobble_angle) : a tuple of Floats + + :param sele: A selection containing the alpha helix to be analyzed + :type sele: :class:`~ost.mol.EntityView` + :param proline=False: A selection containing only the proline (or another residue) around + which the helix is kinked. If False, the proline will be serached for automatically + :type proline: :class:`ost.mol.EntityView` + + :return: A tuple (bend_angle, face_shift, wobble_angle). + :rtype: (float, float, float) """ (proline,proline_ca)=__FindProline(sele,proline) proline_num=proline.GetNumber().num