Skip to content
Merged
Changes from all commits
Commits
Show all changes
60 commits
Select commit Hold shift + click to select a range
7af3352
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Aug 7, 2019
51624f3
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Aug 9, 2019
fa7777e
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Aug 13, 2019
94ac6cc
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Aug 20, 2019
80370af
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Sep 5, 2019
36fa2ea
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Sep 10, 2019
5111103
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Oct 2, 2019
ad0c149
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Oct 3, 2019
def7c14
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Oct 16, 2019
2d693e3
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Oct 30, 2019
f7d5bc6
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Nov 21, 2019
64bcae5
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Nov 28, 2019
2e2561e
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Dec 23, 2019
2184e2b
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 14, 2020
de7afcc
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 16, 2020
ff4ed8d
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 17, 2020
c515e89
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 17, 2020
7d27138
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 18, 2020
3c35af0
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 21, 2020
22def6a
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 23, 2020
93413dc
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jan 24, 2020
8c5dc00
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 1, 2020
ad1766e
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 4, 2020
65e4d66
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 4, 2020
549c1a2
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 6, 2020
f527e62
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 9, 2020
4d5f7de
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 9, 2020
d7eda78
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 13, 2020
ccd77e9
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 15, 2020
7546c3e
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 16, 2020
af65b17
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 26, 2020
5944b83
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 27, 2020
640ce81
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Feb 29, 2020
4d639f9
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Mar 3, 2020
30effbd
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Mar 13, 2020
a2951ee
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Mar 15, 2020
51d1347
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Mar 19, 2020
8023811
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Apr 10, 2020
591bf39
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Apr 13, 2020
2e248fb
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Apr 24, 2020
9009c82
Merge remote-tracking branch 'upstream/develop' into develop
RMeli May 15, 2020
a0b2a79
Merge remote-tracking branch 'upstream/develop' into develop
RMeli May 19, 2020
833aff3
Merge remote-tracking branch 'upstream/develop' into develop
RMeli May 19, 2020
d263d1f
Merge remote-tracking branch 'upstream/develop' into develop
RMeli May 25, 2020
a6a1976
Merge remote-tracking branch 'upstream/develop' into develop
RMeli May 29, 2020
888b1f9
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 3, 2020
13d6c5e
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 5, 2020
9581ee4
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 5, 2020
d1ff4c4
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 6, 2020
dbe7750
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 8, 2020
c454e4f
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 8, 2020
2002570
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 9, 2020
b11c517
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 10, 2020
264b564
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 10, 2020
a5d7d68
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 11, 2020
d7902cf
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jun 21, 2020
fe8420e
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Jul 8, 2020
7330ca3
Merge remote-tracking branch 'upstream/develop' into develop
RMeli Aug 11, 2020
f0cb9eb
fix documentation in rotateby
RMeli Aug 11, 2020
6f6efb6
fix documentation of rotateby
RMeli Aug 11, 2020
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
40 changes: 22 additions & 18 deletions package/MDAnalysis/transformations/rotate.py
Original file line number Diff line number Diff line change
Expand Up @@ -40,35 +40,39 @@

def rotateby(angle, direction, point=None, ag=None, weights=None, wrap=False):
'''
Rotates the trajectory by a given angle on a given axis. The axis is defined by
Rotates the trajectory by a given angle on a given axis. The axis is defined by
the user, combining the direction vector and a point. This point can be the center
of geometry or the center of mass of a user defined AtomGroup, or an array defining
of geometry or the center of mass of a user defined AtomGroup, or an array defining
custom coordinates.

Examples
--------
e.g. rotate the coordinates by 90 degrees on a axis formed by the [0,0,1] vector and

e.g. rotate the coordinates by 90 degrees on a axis formed by the [0,0,1] vector and
the center of geometry of a given AtomGroup:

.. code-block:: python


from MDAnalysis import transformations

ts = u.trajectory.ts
angle = 90
ag = u.atoms()
ag = u.atoms
d = [0,0,1]
rotated = MDAnalysis.transformations.rotate(angle, direction=d, ag=ag)(ts)
rotated = transformations.rotate.rotateby(angle, direction=d, ag=ag)(ts)

e.g. rotate the coordinates by a custom axis:

.. code-block:: python

from MDAnalysis import transformations

ts = u.trajectory.ts
angle = 90
p = [1,2,3]
d = [0,0,1]
rotated = MDAnalysis.transformations.rotate(angle, direction=d, point=point)(ts)
rotated = transformations.rotate.rotateby(angle, direction=d, point=p)(ts)

Parameters
----------
angle: float
Expand Down Expand Up @@ -97,7 +101,7 @@ def rotateby(angle, direction, point=None, ag=None, weights=None, wrap=False):
Returns
-------
MDAnalysis.coordinates.base.Timestep

Warning
-------
Wrapping/unwrapping the trajectory or performing PBC corrections may not be possible
Expand Down Expand Up @@ -132,7 +136,7 @@ def rotateby(angle, direction, point=None, ag=None, weights=None, wrap=False):
center_method = partial(atoms.center, weights, pbc=wrap)
else:
raise ValueError('A point or an AtomGroup must be specified')

def wrapped(ts):
if point is None:
position = center_method()
Expand All @@ -143,8 +147,8 @@ def wrapped(ts):
translation = matrix[:3, 3]
ts.positions= np.dot(ts.positions, rotation)
ts.positions += translation

return ts

return wrapped