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??/??/13 orbeckst, jandom, zhuyi.xue, xdeupi, tyler.je.reddy,
manuel.nuno.melo, danny.parton, sebastien.buchoux, denniej0,
rmcgibbo, richardjgowers, lennardvanderfeltz, alejandro.bernardin
* 0.8.0
Enhancements
* Merge AtomGroups into a new Universe (Issue 157)
* TPR parser (currently limited to versions 58, 73 and 83 of the
Gromacs TPR format (Gromacs 4.0 to 4.6.1), see Issue 2)
* fast XTC seeking (Issue 127)
* changing resid (set_resid()) or segid (set_segid()) changes the
topology and lists of resids/segids can be assigned to
groups of objects (AtomGroup, ResidueGroup)
* helanal: additional output of local bend and unit twist angles
(Issue 133)
* added support for reading DMS files (DESRES molecular structure)
* bond connectivity information can be guessed from a PDB file if
the bond=True keyword is set in Universe (Issue 23)
* MDAnalysis.analysis.rms.RMSD: calculation of additional RMSDs
* Plugin to generate nucleic acid helicoidal parameters using X3DNA;
(must install working version 2.1 of X3DNA independently)
* can use advanced slicing (with arbitrary lists or arrays) at all
levels of the hierarchy (Issue 148)
* coordinate readers and writers can be used as context managers
with the 'with' statement
* Can load multiple trajectories as Universe(topology, traj2, traj2,
...) in addition to providing all trajectories as a list,
i.e. Universe(topology, [traj1, traj2, ...])
* added support for YASP and IBIsCO formats (.trz) (Issue 152)
* new methods for AtomGroup: packintobox() (only orthorhombic boxes)
* added non-standard "extended" PDB format (XPDB) that reads
five-digit residue numbers
* util.convert_aa_code() recognizes non-standard residue names such
as HSE, GLUH, GLH, ...
* added new geometrics selections: sphlayer, sphzone, cylayer, cyzone
* added TopologyDict and TopologyGroup classes for bond analysis
Changes
* dropped support for Python 2.5; minimum requirement is Python 2.6
(Issue 130)
* almost all methods of AtomGroup return NumPy arrays
* slicing and indexing of AtomGroup, Residue, ResidueGroup, Segment,
SegmentGroup will now always return an appropriate object and
never a simple list
* removed Timeseries.principleAxis (probably was never working)
* dependent on Biopython >= 1.59 (Issue 147)
* Hydrogen bond analysis defaults to updating selection 1 and 2 for
every timestep in order to avoid unexpected behavior (Issue 138)
Fixes
* fixed incorrect computation of distances in serial and parallel
distance_array() with PBC (Issue 151)
* fixed Issue 129 (hole.py module pipe/file closure)
* fixed array comparison bug in MDAnalysis.analysis.helanal
and various enhancements to the helanal module
* fixed MDAnalysis.analysis.rms.RMSD.run(): gave incorrect results
if ref_frame != 0
* alignto() now checks that the two selections describe the same
atoms (fixes Issue 143)
* slicing of ResidueGroup will now produce a ResidueGroup, and
slicing of a SegmentGroup will produce a SegmentGroup, not a list
as before (fixes Issue 135)
* detect OpenMP-capable compiler during setup (Issue 145), which should allow
users of Mac OS X 10.7 and 10.8 to build MDAnalysis using Apple's
C-compiler (clang) (Issue 142) although they will not get a parallel
version of distance_array.
* PDB with blank lines gave IndexError (Issue 158)
12/24/12 danny.parton, jandom, orbeckst, jjlights03, jphillips, \
naveen.michaudagrawal, andy.somogyi, sebastien.buchoux
* 0.7.7
Enhancements
* multithreaded distance_array() (Issue 80, experimental); see the
new core.parallel.distance module
* MDAnalysis.analysis.rms for simple RMSD analysis
* format of input coordinates can be set as (filename, format)
tuples (Issue 76)
* new AtomGroup.asphericity() and AtomGroup.shapeParameter()
methods to compute shape descriptors.
* access to forces (AtomGroup.forces with get_forces() and set_forces();
the default unit for force is kJ/(mol*A) and it is automatically
converted from/to native). Currently, only the TRR Reader/Writer
support forces.
* all element masses
* logger reports current version when starting
Fixes
* fixed Issue 115 (GROReader now uses fixed-column width format to read GRO files)
* fixed Issue 116 (Failed to write AMBER netcdf trajectory from AtomGroup)
* fixed Issue 117 (could not write Gromacs XTC/TRR from AMBER netcdf)
* fixed Issue 120 (DCDWriter: wrote wrong unitcell information)
* fixed Issue 121 (PSFParser would fail with IndexError for files without SEGID)
* Issue 122 (made installation of netCDF4 library optional, which
means that users of the AMBER netcdf Reader/Writer will have to
manually install the library and its dependencies netcdf and HDF5,
see https://code.google.com/p/mdanalysis/wiki/netcdf)
06/30/12 orbeckst, joshua.adelman, andy.somogyi, tyler.je.reddy, lukas.grossar, \
denniej0, danny.parton
* 0.7.6
Enhancements
* GRO file velocities may be accessed as AtomGroup.velocities()
or Atom.velocity (Issue 102)
* PrimitivePDBReader can be sliced
* AMBER NetCDF (binary trajectory) reader and writer, supporting
coordinates and velocities; requires netcdf4-python (Issue 109)
* additional attributes and methods for AtomGroup to consolidate
the interface to the Timestep: attribute 'positions' and
'get_positions()' can be used instead of the 'coordinates()'
method. get/set methods for both positions and velocities.
* almost all Readers now support some form of slicing; unsupported
slicing operations will raise a TypeError
* additional analysis for Nucleic Acid order parameters
(MDAnalysis.analysis.nuclinfo)
* AMBER TOPParser now able to do both amber10 and amber12 formats
(Issue 100)
Changes
* selectAtoms: updated *nucleic* and *nucleicxstal* selection definition
*nucleic* includes the two-letter NA code that follows gromacs topolgy
format and *nucleicxstal* allows for the one-letter NA code that follows
the PDB Database code.
* HydrogenBondAnalysis: multiple enhancements and changes (Issue 103)
- many new analysis functions (see docs)
- run() does not return the results anymore; results are simply
stored as attribute timeseries (similar to other analysis tools)
- only write per-frame debugging messages to the logfile when the
new verbose keyword is set to True
- more reliable detection of hydrogens bonded to heavy atoms
- remove duplicate hydrogen bonds from the output
* removed CHO and EAM (formyl and ethanol termini of gA in CHARMM)
from the set of residues recognized as protein (collision with
commonly used CHO for cholesterol)
* PrimitivePDBWriter: special segid SYSTEM is translated to empty
chainID
* In order to write multi frame PDB files, the multiframe=True
keyword must be supplied or use the MultiPDBWriter
* empty AtomGroup can be constructed or can result from a selection
without matches; it does *not* raise NoDataError anymore (Issue 12)
* all single frame readers denote the first (and only) frame as
frame number 1 (i.e. ts.frame == 1); it used to be 0 but 1 is
consistent with the way this is is handled with real trajectories
* requires Biopython >= 1.51 (fixes for Issue 112 and Issue 113)
* Atom.type is always stored as a string.
Fixes
* HydrogenBondAnalysis: NH1 and NH2 were not recognized
* GROWriter: enforce maximum resname and atomname length of 5 chars
* Universe.load_new() raised a NameError (thanks to JiyongPark.77)
* fixed Issue 105 (trajectory snapshots could not be written to PDB)
* fixed Issue 107 (NAMD/VMD space delimited PSF files can be
autodetected and read); important when using CGENFF atom types
(thanks to JiyongPark.77 for initial patch)
* fixed Issue 101 (could not write single frame to trr file)
* fixed: permissive=True flag was ignored in Universe and hence the
PrimitivePDBReader was always selected even if the Biopython one
was desired
* fixed Issue 112 (used removed Biopython constructs in
MDAnalysis.analysis.align.fasta2select; thanks to francesco.oteri
for a test case and fix)
* fixed failing 'type' selection for topology formats that read an
atom type as an integer (such as the AMBER parser)
* fixed Issue 111 (NAN in pycpqrot and RMSD calculation)
* fixed Issue 113 (replaced outdated Biopython to call ClustalW)
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