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schwede
openstructure
Commits
85af7d0e
Commit
85af7d0e
authored
7 years ago
by
Gerardo Tauriello
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SCHWED-1786: cleanup of mol.alg doc
parent
55d91db0
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modules/index.rst
+7
-9
7 additions, 9 deletions
modules/index.rst
modules/mol/alg/doc/molalg.rst
+356
-318
356 additions, 318 deletions
modules/mol/alg/doc/molalg.rst
modules/mol/alg/pymod/helix_kinks.py
+20
-18
20 additions, 18 deletions
modules/mol/alg/pymod/helix_kinks.py
with
383 additions
and
345 deletions
modules/index.rst
+
7
−
9
View file @
85af7d0e
...
...
@@ -77,7 +77,7 @@ Sequences and Alignments
Graphics
--------------------------------------------------------------------------------
**Overview** :doc:`graphics intro <intro-03>`
**Overview**
:
:doc:`graphics intro <intro-03>`
**Main Classes**: :doc:`the scene <gfx/scene>` | :doc:`graphical entity <gfx/entity>`
...
...
@@ -95,19 +95,17 @@ Graphical User Interface
Varia
--------------------------------------------------------------------------------
**Datasets
:
** :doc:`tabular data <table>`
**Datasets**
:
:doc:`tabular data <table>`
**Supported File Formats
:
** :doc:`structure formats<io/structure_formats>` | :doc:`sequence formats <io/sequence_formats>` | :doc:`sequence profile formats <io/sequence_profile_formats>` | :doc:`image formats <io/image_formats>`
**Supported File Formats**
:
:doc:`structure formats<io/structure_formats>` | :doc:`sequence formats <io/sequence_formats>` | :doc:`sequence profile formats <io/sequence_profile_formats>` | :doc:`image formats <io/image_formats>`
**Users** :doc:`Reporting a problem <users>`
**Users**
:
:doc:`Reporting a problem <users>`
**lDDT** :doc:`lDDT command line executable<mol/alg/lddt>`
**lDDT**
:
:doc:`lDDT command line executable<mol/alg/lddt>`
Extending OpenStructure
--------------------------------------------------------------------------------
**External Tools** :doc:`bindings <bindings/bindings>`
**Howto:** :doc:`write new modules <newmodule>` | :doc:`integrate third-party tools <external>` | :doc:`logging <base/logging>` | :doc:`instructions for developers <contributing>`
**External Tools**: :doc:`bindings <bindings/bindings>`
**Howto**: :doc:`write new modules <newmodule>` | :doc:`integrate third-party tools <external>` | :doc:`logging <base/logging>` | :doc:`instructions for developers <contributing>`
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modules/mol/alg/doc/molalg.rst
+
356
−
318
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85af7d0e
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modules/mol/alg/pymod/helix_kinks.py
+
20
−
18
View file @
85af7d0e
"""
Functions to calculate helix kinks: bend, face shift and wobbl
a
angles
Functions to calculate helix kinks: bend, face shift and wobbl
e
angles
Author: Niklaus Johner
"""
...
...
@@ -73,20 +73,21 @@ def __CalculateFaceShift(pre_proline_axis,post_proline_axis,pre_proline_centers,
return
sign
*
ost
.
geom
.
Angle
(
n1
,
n2
)
def
AnalyzeHelixKink
(
t
,
sele
,
proline
=
False
):
def
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
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: `~ost.mol.CoordGroup`
: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=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
: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).
...
...
@@ -118,19 +119,20 @@ def AnalyzeHelixKink(t,sele,proline=False):
return
(
bend_angle
,
face_shift
,
wobble_angle
)
def
CalculateHelixKink
(
sele
,
proline
=
False
):
def
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 prolin around which
the
helix is kinked. The selection should contain all residues in the correct
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 prolin
e
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=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`
: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)
...
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