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schwede
openstructure
Commits
7032dc33
Commit
7032dc33
authored
10 years ago
by
BIOPZ-Johner Niklaus
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Some cleaning in the helix_kink functions
parent
ee1fddd4
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modules/mol/alg/pymod/helix_kinks.py
+5
-5
5 additions, 5 deletions
modules/mol/alg/pymod/helix_kinks.py
with
5 additions
and
5 deletions
modules/mol/alg/pymod/helix_kinks.py
+
5
−
5
View file @
7032dc33
...
@@ -77,14 +77,14 @@ def AnalyzeHelixKink(t,sele,proline=False):
...
@@ -77,14 +77,14 @@ def AnalyzeHelixKink(t,sele,proline=False):
"""
"""
This function calculates the bend,wobble and face-shift angles
This function calculates the bend,wobble and face-shift angles
in an alpha-helix over a trajectory. The determination is more stable if
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 prolin around which
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
the helix is kinked. The selection should contain all residues in the correct
order and with no gaps and no missing C-alphas.
order and with no gaps and no missing C-alphas.
Input:
Input:
t : The trajectory to be analyzed (CoordGroup)
t : The trajectory to be analyzed (CoordGroup)
sele : A selection containing the alpha helix to be analyzed (EntityView)
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
proline=False : An EntityView containing only the proline (or another residue) around which the
helix is kinked. If False, the proline will be se
r
ached for automatically
helix is kinked. If False, the proline will be sea
r
ched for automatically
Output:
Output:
(bend_angle,face_shift,wobble_angle) : a tuple of FloatLists
(bend_angle,face_shift,wobble_angle) : a tuple of FloatLists
"""
"""
...
@@ -104,9 +104,9 @@ def AnalyzeHelixKink(t,sele,proline=False):
...
@@ -104,9 +104,9 @@ def AnalyzeHelixKink(t,sele,proline=False):
ca3_pos
=
ost
.
mol
.
alg
.
AnalyzeAtomPos
(
t
,
ca_3
.
GetHandle
())
ca3_pos
=
ost
.
mol
.
alg
.
AnalyzeAtomPos
(
t
,
ca_3
.
GetHandle
())
ca4_pos
=
ost
.
mol
.
alg
.
AnalyzeAtomPos
(
t
,
ca_4
.
GetHandle
())
ca4_pos
=
ost
.
mol
.
alg
.
AnalyzeAtomPos
(
t
,
ca_4
.
GetHandle
())
#Now we calculate the bend angle
#Now we calculate the bend angle
bend_angle
=
[]
bend_angle
=
ost
.
FloatList
()
face_shift
=
[]
face_shift
=
ost
.
FloatList
()
wobble_angle
=
[]
wobble_angle
=
ost
.
FloatList
()
for
i
in
range
(
n_frames
):
for
i
in
range
(
n_frames
):
bend_angle
.
append
(
__CalculateBendAngle
(
pre_proline_axis
[
i
],
post_proline_axis
[
i
]))
bend_angle
.
append
(
__CalculateBendAngle
(
pre_proline_axis
[
i
],
post_proline_axis
[
i
]))
face_shift
.
append
(
__CalculateFaceShift
(
pre_proline_axis
[
i
],
post_proline_axis
[
i
],
pre_proline_centers
[
i
],
post_proline_centers
[
i
],
proline_pos
[
i
],
ca3_pos
[
i
],
ca4_pos
[
i
],
bend_angle
[
i
]))
face_shift
.
append
(
__CalculateFaceShift
(
pre_proline_axis
[
i
],
post_proline_axis
[
i
],
pre_proline_centers
[
i
],
post_proline_centers
[
i
],
proline_pos
[
i
],
ca3_pos
[
i
],
ca4_pos
[
i
],
bend_angle
[
i
]))
...
...
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