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schwede
openstructure
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aa98adf1
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aa98adf1
authored
14 years ago
by
Marco Biasini
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correct a few typos
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modules/mol/alg/doc/molalg.rst
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modules/mol/alg/doc/molalg.rst
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modules/mol/alg/doc/molalg.rst
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aa98adf1
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@@ -82,15 +82,17 @@ The following function detects steric clashes in atomic structures. Two atoms ar
:returns: The filtered :class:`~ost.mol.EntityView`
Trajectory Analys
e
s
Trajectory Analys
i
s
--------------------------------------------------------------------------------
This is a set of funcitons used for basic trajectory analysis such as extracting positions,
distances, angles and RMSDs. The organization is such that most functions have their counterpart
at the individual frame level (CoordFrame) so that they can alsobe called on one frame instead
This is a set of functions used for basic trajectory analysis such as extracting
positions, distances, angles and RMSDs. The organization is such that most
functions have their counterpart at the individual :class:`frame level
<ost.mol.CoordFrame>` so that they can also be called on one frame instead
of the whole trajectory.
All these functions have a "stride" argument that defaults to stride=1, which is used to skip frames in the anlysis.
All these functions have a "stride" argument that defaults to stride=1, which is
used to skip frames in the analysis.
.. function:: AnalyzeAtomPos(traj, atom1, stride=1)
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@@ -101,7 +103,8 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
:param atom1: The :class:`~ost.mol.AtomHandle`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
.. function:: AnalyzeCenterOfMassPos(traj, sele, stride=1)
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@@ -113,7 +116,8 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:type traj: :class:`~ost.mol.CoordGroupHandle`
:param sele: The selection from which the center of mass is computed
:type sele: :class:`~ost.mol.EntityView`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
.. function:: AnalyzeDistanceBetwAtoms(traj, atom1, atom2, stride=1)
...
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@@ -125,7 +129,8 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:type traj: :class:`~ost.mol.CoordGroupHandle`
:param atom1: The first :class:`~ost.mol.AtomHandle`.
:param atom2: The second :class:`~ost.mol.AtomHandle`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
.. function:: AnalyzeAngle(traj, atom1, atom2, atom3, stride=1)
...
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@@ -140,14 +145,15 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:param atom1: The first :class:`~ost.mol.AtomHandle`.
:param atom2: The second :class:`~ost.mol.AtomHandle`.
:param atom3: The third :class:`~ost.mol.AtomHandle`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
.. function:: AnalyzeDihedralAngle(traj, atom1, atom2, atom3, atom4, stride=1)
This function extracts the dihedral angle between four atoms from a trajectory
and returns it as a vector. The angle is between the planes containing the
first
three and the last three atoms.
and returns it as a vector. The angle is between the planes containing the
first
three and the last three atoms.
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
...
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@@ -155,12 +161,14 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:param atom2: The second :class:`~ost.mol.AtomHandle`.
:param atom3: The third :class:`~ost.mol.AtomHandle`.
:param atom4: The fourth :class:`~ost.mol.AtomHandle`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
.. function:: AnalyzeDistanceBetwCenterOfMass(traj, sele1, sele2, stride=1)
This function extracts the distance between the center-of-mass of two selections
(:class:`~ost.mol.EntityView`) from a trajectory and returns it as a vector.
This function extracts the distance between the center-of-mass of two
selections (:class:`~ost.mol.EntityView`) from a trajectory and returns it as
a vector.
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
...
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@@ -168,17 +176,26 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:type sele1: :class:`~ost.mol.EntityView`.
:param sele2: The selection from which the second center of mass is computed
:type sele2: :class:`~ost.mol.EntityView`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
.. function:: AnalyzeRMSD(traj, reference_view, sele_view)
This function extracts the rmsd between two :class:`~ost.mol.EntityView` and returns it as a vector
The views don't have to be from the same entity. The reference positions are taken directly
from the reference_view, evaluated only once. The positions from the sele_view are evaluated for
each frame.
If you want to compare to frame i of the trajectory t, first use t.CopyFrame(i) for example:
eh=io.LoadPDB(...),t=io.LoadCHARMMTraj(eh,...);sele=eh.Select(...);t.CopyFrame(0);mol.alg.AnalyzeRMSD(t,sele,sele)
This function extracts the rmsd between two :class:`~ost.mol.EntityView` and
returns it as a vector. The views don't have to be from the same entity. The
reference positions are taken directly from the reference_view, evaluated only
once. The positions from the sele_view are evaluated for each frame.
If you want to compare to frame i of the trajectory t, first use
t.CopyFrame(i) for example:
.. code-block:: python
eh=io.LoadPDB(...)
t=io.LoadCHARMMTraj(eh,...)
sele=eh.Select(...)
t.CopyFrame(0)
mol.alg.AnalyzeRMSD(t,sele,sele)
:param traj: The trajectory to be analyzed.
:type traj: :class:`~ost.mol.CoordGroupHandle`
...
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@@ -186,7 +203,8 @@ All these functions have a "stride" argument that defaults to stride=1, which is
:type reference_view: :class:`~ost.mol.EntityView`.
:param sele_view: The selection compared to the reference_view
:type sele_view: :class:`~ost.mol.EntityView`.
:param stride: Size of the increment of the frame's index between two consecutive frames analyzed.
:param stride: Size of the increment of the frame's index between two
consecutive frames analyzed.
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