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- Mac OS X 10.5 (Leopard) is now supported (with Python 2.5).
- Added Structure.write() method, to write out current template
structures as PDB files.
- Added Chain.write(), Chain.filter(), and
Chain.atom_file_and_code() methods, to write out sequences of individual
chains. These obsolete the model.make_chains() method.
- Added selection.only_defined() method, which selects only atoms with
defined coordinates.
- The GB/SA scorer is now implemented as a user-defined energy term;
energy_data.dynamic_gbsa has thus been removed.
- User-defined energy terms in C now get passed additional libraries and
energy_data parameters.
- Invalid headers in PIR alignment files now result in an error, to avoid
potential problems with these headers going unnoticed.
- File format errors now have their own Python exception - FileFormatError -
which is a subclass of the generic ModellerError.
- alignment.align() and alignment.consensus() no longer take a
max_gap_length parameter, as it is not used in any case.
- Profile objects now have a positions member, which is a list of all
aligned positions, similar to the same member for alignment objects.
- selection.debug_function() now returns the number of derivatives
which exceeded the cutoffs.
- Bundled version of HDF5 updated to 1.6.6.
- Bugfix: always read the first PDB alternate location encountered for each
residue, not only A or 1, which resulted in skipping of residues which
used neither of these codes.
- Bugfix: no longer limit atom file names in PIR comment lines to 80
characters.
- Bugfix: user-defined mathematical forms no longer cause an error in
Restraints.pick() when restraints_filter is not -999.
- Bugfix: the scoring function will return an error if a coordinate has
become infinite or not-a-number (e.g. due to a bad optimization).
- Bugfix: the INITIAL_MALIGN3D option works again with TOP scripts.
- Bugfix: selection.superpose() now returns correct values for
num_equiv_pos and num_equiv_dist (previously these were
erroneously the same as the cutoff values).
- Bugfix: calling selection.energy() from within an optimizer periodic
action no longer causes the optimization to cycle endlessly.
- Bugfix: alignment.append_model() now puts the current model
coordinates into the alignment, not the PDB in its original orientation.
Next: Comparative modeling class reference
Up: MODELLER updates
Previous: Changes since release 9v3
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Ben Webb
2008-05-05