MDAnalysis 0.11 unifying release user guide

Oliver Beckstein edited this page Sep 7, 2015 · 29 revisions

MDAnalysis 0.11.0 is a substantial release that unifies much of the code base at the cost of some necessary changes to the user API. The key points for adjusting your code accordingly are outlined below. The details are in the Release Notes for 0.11.0.

We also provide conversion function MDAnalysis.ten2eleven available (see #377) that automates some of the changes in your code. Please see migrating MDAnalysis code with ten2eleven for how to use it.

If you have questions or problems migrating your existing code, please ask for help on the user mailing list. Everyone will be more than happy to help!

Changes to the API and how to update your code

Changes to Timesteps

New Timestep creation behaviour

Previously, Timesteps could be initiated with either

  • integer (allocated to this size)
  • another Timestep (copied it)
  • coordinates (created a Timestep of this size and filled it)

Now Timesteps can only be initiated with an integer argument.

To create a Timestep from another Timestep, or from an array of coordinates, use the new from_timestep and from_coordinates class methods:

from MDAnalysis.coordinates.base import Timestep

ts = Timestep(10)
ts = Timestep.from_timestep(other_ts)
ts = Timestep.from_coordinates(coordinates)
# with optional velocities and/or forces
ts = Timestep.from_coordinates(coordinates, velocities=velocities, forces=forces)

Frame numbering is now 0-based

import MDAnalysis
from MDAnalysis.tests.datafiles import GRO, XTC
universe = MDAnalysis.Universe(GRO, XTC)

#before 0.11:
if 1 == universe.trajectory.frame:
    print 'currently on first frame'

#after 0.11:
if 0 == universe.trajectory.frame:
    print 'currently on first frame'

Timestep._x _y and _z are now read only

Timestep._x cannot be assigned to, but can be changed in place. This is to ensure that _x remains strictly a view of the x coordinate of the position data.

# previously:
ts._x = stuff  # would break view onto `_pos`

ts._x[:] = stuff  # still works to assign in place
ts._pos[:,0] = stuff

Changes to AtomGroup methods and properties

AtomGroup information moved to properties

Information about the Atoms contained within an AtomGroup is now available as a property rather than a method. This covers the following properties: indices, masses, charges, names, types, radii, resids, resnames, resnums, segids, altLocs and serials. In general this means that many methods now don't require the redundant "()" following them

import MDAnalysis
from MDAnalysis.tests.datafiles import GRO, XTC
universe = MDAnalysis.Universe(GRO, XTC)

all_selection = universe.atoms

#before 0.11:
#all_selection.charges()
#after 0.11:
all_selection.charges

AtomGroup property setters now plural instead of singular

To match property names of AtomGroups, which are all plural, the corresponding setters have also been made plural. The singular names will still work, but they are marked for deprecation in a future release.

import MDAnalysis as mda
from MDAnalysis.tests.datafiles import GRO, XTC

u = mda.Universe(GRO, XTC)
ag = u.select_atoms('protein')

# for example
# before 0.11:
ag.set_resid(9)

# after 0.11:
ag.set_resids(9)

AtomGroup.[resids,segids] return arrays of length len(AtomGroup)

All AtomGroup properties now yield arrays of length equal to the number of atoms in the group. Likewise, ResidueGroup.segids yields an array of equal length to len(ResidueGroup).

import MDAnalysis as mda
from MDAnalysis.tests.datafiles import GRO, XTC

u = mda.Universe(GRO, XTC)
ag = u.select_atoms('protein')
rg = ag.residues

# these now return arrays of len(ag)
ag.resids          # new behavior
ag.resnames        # new behavior
ag.resnums         # new behavior
ag.segids          # new behavior

# these return arrays of len(rg)
rg.resids          # same as before
rg.resnames        # same as before
rg.resnums         # same as before
rg.segids          # new behavior

AtomGroup methods are now all single_underscore style

AtomGroup methods previously had a mix of camelCase and single_underscore style naming. This has been unified, so all methods are single_underscore style.

# previously universe.selectAtoms('name Ca')
atomgroup = universe.select_atoms('name Ca')

# previously atomgroup.centerOfMass()
atomgroup.center_of_mass()
# previously atomgroup.radiusOfGyration
atomgroup.radius_of_gyration()

Atom.number renamed to Atom.index

import MDAnalysis
from MDAnalysis.tests.datafiles import GRO, XTC
universe = MDAnalysis.Universe(GRO, XTC)

atomgroup = universe.select_atoms('all')
first_atom = atomgroup[0]

#before 0.11:
#first_atom.number
#after 0.11:
first_atom.index

Migration of some code to MDAnalysis.lib

import MDAnalysis
import numpy

random_coord_array_1 = numpy.float32(numpy.random.rand(20,3))
random_coord_array_2 = numpy.float32(numpy.random.rand(20,3))

#before 0.11:
#import MDAnalysis.core.distances
#distance_array = MDAnalysis.core.distances.distance_array(random_coord_array_1, random_coord_array_2)
#after 0.11: 
import MDAnalysis.lib.distances
distance_array = MDAnalysis.lib.distances.distance_array(random_coord_array_1, random_coord_array_2)

The fullgroup selection keyword is now deprecated

0.11 introduces the global selection modifier keyword, which, among other cases, can be used to replace fullgroup when combined with group. You need only change fullgroup to global group in your selections:

#before 0.11:
solvent = universe.selectAtoms("name SOL")
solvating = solvent.selectAtoms("around 5 fullgroup ref", ref=some_complex_selection)
#after 0.11: 
solvent = universe.select_atoms("name SOL")
solvating = solvent.select_atoms("around 5 global group ref", ref=some_complex_selection)

numberOfAtoms() to n_atoms and others

import MDAnalysis
from MDAnalysis.tests.datafiles import GRO, XTC
universe = MDAnalysis.Universe(GRO, XTC)
all_selection = universe.select_atoms('all')

#before 0.11:
#atom_count = all_selection.numberOfAtoms()
#after 0.11:
atom_count = all_selection.n_atoms

#before 0.11:
#residue_count = all_selection.numberOfResidues()
#after 0.11:
residue_count = all_selection.n_residues

#before 0.11:
#segment_count = all_selection.numberOfSegments()
#after 0.11:
segment_count = all_selection.n_segments

#before 0.11:
#frame_count = universe.trajectory.numframes
#after 0.11:
frame_count = universe.trajectory.n_frames

Renamed topology methods

Working with topology from AtomGroups

Manipulating AtomGroups as items of topology (bonds, angles or torsions) has been reworked. AtomGroup.bond is now a property which returns a Bond object.

ag = u.atoms[:2]  # 2 size AtomGroup

## Before!
# ag.bond()  # returned the length of the bond
## Now!
ag.bond.value()

This now allows for groups of Bonds to be collected together in a TopologyGroup

ag1 = u.atoms[0] + u.atoms[10]
ag2 = u.atoms[11] + u.atoms[20]
ag3 = u.atoms[21] + u.atoms[30]

tg = ag1.bond + ag2.bond + ag3.bond
tg.values()  # returns the length between each of the three pairs of atoms

The above is identical for angle dihedral and improper_dihedral

Working with dihedrals

# Previously
ag = u.atoms[:4]  # make a size 4 AtomGroup
ag.dihedral()  # returned the angle

# Now
ag = u.atoms[:4]  # select 4 atoms as usual
di = ag.dihedral  # convert the AtomGroup to a Dihedral object
di.value()  # returns the size of the angle

Torsions are now called dihedrals throughout MDAnalysis

To avoid confusion between the names dihedral and torsion, the term dihedral is used throughout the package.

# Previously
ag = u.atoms[:100]
tg = ag.torsions  # returned a TopologyGroup of all dihedrals/torsions

# Now
ag = u.atoms[:100]
tg = ag.dihedrals  # returns a TopologyGroup of all dihedrals/torsions

Also, the function "calc_torsions" was deprecated and renamed to "calc_dihedrals"

# Previously
from MDAnalysis.lib.distances import calc_torsions
t = calc_torsions(ag1.positions, ag2.positions, ag3.positions, ag4.positions)

# Now
from MDAnalysis.lib.distances import calc_dihedrals
t = calc_dihedrals(ag1.positions, ag2.positions, ag3.positions, ag4.positions)

Removed contact matrix progress meter

The MDAnalysis.analysis.distances.contact_matrix function does not show progress anymore. Remove the keywords pr ogress_meter_freq and suppress_progmet from your code:

import MDAnalysis
import MDAnalysis.analysis.distances
import numpy as np
#300 rows of random xyz array data, to simulate coordinates:
random_array_coords = np.float32(np.random.rand(300,3)) 

#before 0.11 release:
#contact_matrix = MDAnalysis.analysis.distances.contact_matrix(random_array_coords, returntype = "sparse", progress_meter_freq=10, suppress_progmet=True) 
#after 0.11 release:
contact_matrix = MDAnalysis.analysis.distances.contact_matrix(random_array_coords, returntype = "sparse") 

Submodule moves

Many submodules were moved to the new lib submodule. This was for internal code reasons; the lib submodule has no internal dependencies.

These include

  • core.tranformations to lib.transformations
  • core.util to lib.util
  • core.log to lib.log
  • core.units to MDAnalysis.units
  • core.distances to lib.distances
  • core.parallel to lib.parallel
  • created lib.mdamath

Project Information

About
GNU GPL v2 code license
Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
Core Developers

Essentials

Applications
Downloads
Install
Release Notes
Guide for Developers
Google Summer of Code

Code of Conduct

Links

@mdanalysis on Twitter
Documentation
Tutorials
Downloads (PyPi)
Mailing Lists:
User discussion group
Developer mailing list

Clone this wiki locally
You can’t perform that action at this time.
You signed in with another tab or window. Reload to refresh your session. You signed out in another tab or window. Reload to refresh your session.
Press h to open a hovercard with more details.