A few changes to electron density scoring and the density_tools application.
- Reduce the number of times rho_calc is computed in density_tools
- Mask used by density tools is always bandlimited
- Better treatment of mask radus for high B factor atoms
- Fix a small bug in scattering factors where they were always integers
- Fix incorrect S scattering and add P scattering params
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Merge pull request #149 from RosettaCommons/roccomoretti/exception_fix
Fix a few places where we were throwing exceptions which wouldn't be caught by the standard top level EXCN_Base catch. I also changed option system behavior such that running with -help will exit successfully, rather than with an exception.
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Merge pull request #153 from RosettaCommons/dougrenfrew/remove_redundant_suck_scoretype
Removing redundant "suck" score name from ScoreTypeManager.cc. SnugDock had a slight trajectory change when I ran the tests locally.
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Merge pull request #151 from RosettaCommons/nollikai/coupled_moves_update
Making some minor changes to coupled_moves protocol output
Changes include:
1) adding output_prefix option
2) outputting starting sequence / score prior to Monte Carlo simulation
3) dumping scored pdbs instead of unscored pdbs
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Fix instance of shared_from_this from stack object
LoopRelaxMover was allocating a sub-mover on the stack.
The problem is that in the apply of the submover, shared_from_this() was
being called, resulting in an error under our new pointer scheme.
Allocation was changed to be on the heap rather than on the stack.
Thanks to @schaarj for pointing out this issue.
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