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schwede
openstructure
Commits
9810a61e
Verified
Commit
9810a61e
authored
1 year ago
by
Xavier Robin
Committed by
Xavier Robin
1 year ago
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fix deprecation warning about invalid escape sequence
parent
8892bb91
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2 changed files
modules/mol/alg/pymod/structure_analysis.py
+2
-2
2 additions, 2 deletions
modules/mol/alg/pymod/structure_analysis.py
modules/mol/alg/pymod/trajectory_analysis.py
+12
-12
12 additions, 12 deletions
modules/mol/alg/pymod/trajectory_analysis.py
with
14 additions
and
14 deletions
modules/mol/alg/pymod/structure_analysis.py
+
2
−
2
View file @
9810a61e
...
@@ -71,7 +71,7 @@ def GetMinDistBetwCenterOfMassAndView(sele1,sele2):
...
@@ -71,7 +71,7 @@ def GetMinDistBetwCenterOfMassAndView(sele1,sele2):
:type sele1: :class:`~ost.mol.EntityView`
:type sele1: :class:`~ost.mol.EntityView`
:type sele2: :class:`~ost.mol.EntityView`
:type sele2: :class:`~ost.mol.EntityView`
:return: distance (\ :class:`float`\ )
:return: distance (
\
\
:class:`float`
\
\
)
"""
"""
if
not
sele1
.
IsValid
()
and
sele2
.
IsValid
():
if
not
sele1
.
IsValid
()
and
sele2
.
IsValid
():
print
(
'
invalid view
'
)
print
(
'
invalid view
'
)
...
@@ -155,7 +155,7 @@ def CalculateHelixAxis(sele1):
...
@@ -155,7 +155,7 @@ def CalculateHelixAxis(sele1):
def
CalculateDistanceDifferenceMatrix
(
sele1
,
sele2
):
def
CalculateDistanceDifferenceMatrix
(
sele1
,
sele2
):
"""
"""
This function calculates the pairwise distance differences between two selections (\ :class:`~ost.mol.EntityView`\ ).
This function calculates the pairwise distance differences between two selections (
\
\
:class:`~ost.mol.EntityView`
\
\
).
The two selections should have the same number of atoms
The two selections should have the same number of atoms
It returns an NxN DistanceDifferenceMatrix M (where N is the number of atoms in sele1)
It returns an NxN DistanceDifferenceMatrix M (where N is the number of atoms in sele1)
where M[i,j]=||(sele2.atoms[i].pos-sele2.atoms[j].pos)||-||(sele1.atoms[i].pos-sele1.atoms[j].pos)||
where M[i,j]=||(sele2.atoms[i].pos-sele2.atoms[j].pos)||-||(sele1.atoms[i].pos-sele1.atoms[j].pos)||
...
...
This diff is collapsed.
Click to expand it.
modules/mol/alg/pymod/trajectory_analysis.py
+
12
−
12
View file @
9810a61e
...
@@ -70,8 +70,8 @@ def RMSD_Matrix_From_Traj(t,sele,first=0,last=-1,align=True,align_sele=None):
...
@@ -70,8 +70,8 @@ def RMSD_Matrix_From_Traj(t,sele,first=0,last=-1,align=True,align_sele=None):
:type first: :class:`int`
:type first: :class:`int`
:type last: :class:`int`
:type last: :class:`int`
:return: Returns a numpy N\ :subscript:`frames`\ xN\ :subscript:`frames` matrix,
:return: Returns a numpy N
\
\
:subscript:`frames`
\
\
xN
\
\
:subscript:`frames` matrix,
where N\ :subscript:`frames` is the number of frames.
where N
\
\
:subscript:`frames` is the number of frames.
"""
"""
if
not
align_sele
:
align_sele
=
sele
if
not
align_sele
:
align_sele
=
sele
try
:
try
:
...
@@ -98,8 +98,8 @@ def PairwiseDistancesFromTraj(t,sele,first=0,last=-1,seq_sep=1):
...
@@ -98,8 +98,8 @@ def PairwiseDistancesFromTraj(t,sele,first=0,last=-1,seq_sep=1):
"""
"""
This function calculates the distances between any pair of atoms in **sele**
This function calculates the distances between any pair of atoms in **sele**
with sequence separation larger than **seq_sep** from a trajectory **t**.
with sequence separation larger than **seq_sep** from a trajectory **t**.
It return a matrix containing one line for each atom pair and N\ :subscript:`frames` columns, where
It return a matrix containing one line for each atom pair and N
\
\
:subscript:`frames` columns, where
N\ :subscript:`frames` is the number of frames in the trajectory.
N
\
\
:subscript:`frames` is the number of frames in the trajectory.
:param t: the trajectory
:param t: the trajectory
:param sele: the selection used to determine the atom pairs
:param sele: the selection used to determine the atom pairs
...
@@ -112,7 +112,7 @@ def PairwiseDistancesFromTraj(t,sele,first=0,last=-1,seq_sep=1):
...
@@ -112,7 +112,7 @@ def PairwiseDistancesFromTraj(t,sele,first=0,last=-1,seq_sep=1):
:type last: :class:`int`
:type last: :class:`int`
:type seq_sep: :class:`int`
:type seq_sep: :class:`int`
:return: a numpy N\ :subscript:`pairs`\ xN\ :subscript:`frames` matrix.
:return: a numpy N
\
\
:subscript:`pairs`
\
\
xN
\
\
:subscript:`frames` matrix.
"""
"""
try
:
try
:
import
numpy
as
npy
import
numpy
as
npy
...
@@ -139,10 +139,10 @@ def PairwiseDistancesFromTraj(t,sele,first=0,last=-1,seq_sep=1):
...
@@ -139,10 +139,10 @@ def PairwiseDistancesFromTraj(t,sele,first=0,last=-1,seq_sep=1):
def
DistanceMatrixFromPairwiseDistances
(
distances
,
p
=
2
):
def
DistanceMatrixFromPairwiseDistances
(
distances
,
p
=
2
):
"""
"""
This function calculates an distance matrix M(N\ :subscript:`frames`\ xN\ :subscript:`frames`\ ) from
This function calculates an distance matrix M(N
\
\
:subscript:`frames`
\
\
xN
\
\
:subscript:`frames`
\
\
) from
the pairwise distances matrix D(N\ :subscript:`pairs`\ xN\ :subscript:`frames`\ ), where
the pairwise distances matrix D(N
\
\
:subscript:`pairs`
\
\
xN
\
\
:subscript:`frames`
\
\
), where
N\ :subscript:`frames` is the number of frames in the trajectory
N
\
\
:subscript:`frames` is the number of frames in the trajectory
and N\ :subscript:`pairs` the number of atom pairs.
and N
\
\
:subscript:`pairs` the number of atom pairs.
M[i,j] is the distance between frame i and frame j
M[i,j] is the distance between frame i and frame j
calculated as a p-norm of the differences in distances
calculated as a p-norm of the differences in distances
from the two frames (distance-RMSD for p=2).
from the two frames (distance-RMSD for p=2).
...
@@ -151,7 +151,7 @@ def DistanceMatrixFromPairwiseDistances(distances,p=2):
...
@@ -151,7 +151,7 @@ def DistanceMatrixFromPairwiseDistances(distances,p=2):
:py:func:`~mol.alg.trajectory_analysis.PairwiseDistancesFromTraj`
:py:func:`~mol.alg.trajectory_analysis.PairwiseDistancesFromTraj`
:param p: exponent used for the p-norm.
:param p: exponent used for the p-norm.
:return: a numpy N\ :subscript:`frames`\ xN\ :subscript:`frames` matrix, where N\ :subscript:`frames`
:return: a numpy N
\
\
:subscript:`frames`
\
\
xN
\
\
:subscript:`frames` matrix, where N
\
\
:subscript:`frames`
is the number of frames.
is the number of frames.
"""
"""
try
:
try
:
...
@@ -196,7 +196,7 @@ def DistRMSDFromTraj(t,sele,ref_sele,radius=7.0,average=False,seq_sep=4,first=0,
...
@@ -196,7 +196,7 @@ def DistRMSDFromTraj(t,sele,ref_sele,radius=7.0,average=False,seq_sep=4,first=0,
:type last: :class:`int`
:type last: :class:`int`
:type seq_sep: :class:`int`
:type seq_sep: :class:`int`
:return: a numpy vecor dist_rmsd(N\ :subscript:`frames`).
:return: a numpy vecor dist_rmsd(N
\
\
:subscript:`frames`).
"""
"""
if
not
sele
.
GetAtomCount
()
==
ref_sele
.
GetAtomCount
():
if
not
sele
.
GetAtomCount
()
==
ref_sele
.
GetAtomCount
():
print
(
'
Not same number of atoms in the two views
'
)
print
(
'
Not same number of atoms in the two views
'
)
...
@@ -243,7 +243,7 @@ def AverageDistanceMatrixFromTraj(t,sele,first=0,last=-1):
...
@@ -243,7 +243,7 @@ def AverageDistanceMatrixFromTraj(t,sele,first=0,last=-1):
:type first: :class:`int`
:type first: :class:`int`
:type last: :class:`int`
:type last: :class:`int`
:return: a numpy N\ :subscript:`pairs`\ xN\ :subscript:`pairs` matrix, where N\ :subscript:`pairs`
:return: a numpy N
\
\
:subscript:`pairs`
\
\
xN
\
\
:subscript:`pairs` matrix, where N
\
\
:subscript:`pairs`
is the number of atom pairs in **sele**.
is the number of atom pairs in **sele**.
"""
"""
try
:
try
:
...
...
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