- Sep 13, 2013
- Sep 06, 2013
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Marco Biasini authored
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Gabriel Studer authored
Standard residue names have three letters. In case of the CHARMM dialect, also four letters are allowed. This has been neglected when writing the terminal residue.
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- Aug 23, 2013
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Marco Biasini authored
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- Aug 09, 2013
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Marco Biasini authored
setting it to false by default was creating too much downstream trouble. the proper fix for not having to waste any CPU cycles assigning torsions (which are barely ever looked at) would be to have GetPhiTorsion/GetPsiTorsion/GetOmegaTorsion return temporary Dihedral objects with the same interface than TorsionHandle. These would be created on the fly.
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Marco Biasini authored
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- Aug 06, 2013
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Valerio Mariani authored
Thanks Marco
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- Jul 31, 2013
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Marco Biasini authored
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Marco Biasini authored
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Marco Biasini authored
fixes problems for users with read-only home directories. Plus, it's easy enough for the user to create the file when it's needed
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- Jul 29, 2013
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Marco Biasini authored
It seems, just looking at the number of atoms is not enough, we also have to look at the hetatm flag. The whole element guessing code is still quite shaky and should be improved.
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Marco Biasini authored
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Marco Biasini authored
The order of destruction of static objects, e.g. singletons is arbitrary and can not be relied upon. For some versions of Python, the singletons are destroyed after Python has shutdown. When objects stored in the singletons have been created in Python, a segfault is produced when they are destroyed, since the destructor assumes a Python interpreter exists. To work around that, we register atexit handlers to remove all references to Python objects. That's required for the IOProfileRegistry and Conopology singletons.
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Bienchen authored
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- Jul 26, 2013
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Bienchen authored
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- Jul 12, 2013
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Andreas Schenk authored
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Bienchen authored
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Bienchen authored
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- Jul 09, 2013
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Andreas Schenk authored
- Fix for data viewer to use main ost menubar: Data viewer menu (labeled Panels) for the active data viewer window will show in the main menu bar. - Added foxus proxy for the data viewer and its QMdiSubwindow to ensure that the data viewer panel gets the keyboard focus from the beginning.
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- Jul 03, 2013
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Tobias Schmidt authored
when adding a gfx entity to the scene using scene.Add(), the time it takes to add it is growing quadratically with the number of entities in the scene (only in gui mode), which is caused by resizing of the table in the sequence viewer.
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- Jun 25, 2013
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Gabriel Studer authored
message
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Gabriel Studer authored
This avoids funny artefacts on tab_old if you create a new table tab_new in the following way and try to add new columns there: tab_new = Table(tab_old.col_names, tab_new.col_types)
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- Jun 24, 2013
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Bienchen authored
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- Jun 19, 2013
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Marco Biasini authored
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Marco Biasini authored
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Marco Biasini authored
this is a follow up to 76b079d7, in which part of the problem, but not the complete one was fixed.
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- Jun 13, 2013
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Andreas Schenk authored
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Bienchen authored
Fixed a glitch in the PDBizer: if more than one set of tranfsormations & chains exist, lingand/ water chains in the entity already exist, but are re-initialsied in a call to PDBizer.Add and added again to the entity... which does not work, of course.
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- Jun 11, 2013
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Valerio Mariani authored
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Valerio Mariani authored
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- Jun 10, 2013
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Valerio Mariani authored
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- Jun 08, 2013
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Valerio Mariani authored
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Valerio Mariani authored
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Valerio Mariani authored
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Valerio Mariani authored
A little less hackish solution. Thanks to Andi for the suggestion
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- Jun 07, 2013
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Andreas Schenk authored
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Andreas Schenk authored
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Valerio Mariani authored
Horrible hack (execute_process) to work around the fact that the python modules in Ubuntu are now spread over many directories and symlinked everywhere
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Valerio Mariani authored
Substitutes DEBIAN_STYLE_LIBEXEC flag and manages location and name of lib and libexec folders on Debian/Ubuntu-based systems
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