Miscellaneous updates and bugfixes for density/xray/symmetry code.
Make quiet option for symmdef file generation quieter.
Missed some Py_DECREF calls in phenix interface code.
Removing numeric deriv checks in model-map error code.
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[minor update of SandwichFeatures]
- write resfile automatically (NOTAACFHWY for loop residues and
surface heading strand residues)
- default value of CB_b_factor_cutoff_for_electrostatic_interactions =
10,000 instead of 60 which is mentioned in http://spdbv.vital-it.ch/TheMolecularLevel/SPVTut/text/STut09aTN.html
in order to count all possible electrostatic interactions
[integration tests comment]
- should not change other than features and features_database_schema (if any)
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Fix -jd2:ntrials behavior
According to all the documentation, the -ntrials value should be reset
for each nstruct. That is, if you FAIL_RETRY on every attempt, a setting
of -nstruct 6 -jd2:ntrials 5 should run through 30 attempts for each
input structure.
Previously, the ntrials was shared between all nstructs for all input
structures, so a -nstruct 6 -jd2:ntrials 5 with a constant FAIL_RETRY
would do just 10 attempts, 5 for *_0001, and 1 each for *_0002 through
*_0006.
This commit changes it to the intended behavior.
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Attempt to fix performance build.
The performance build uses gcc 4.1, which isn't all that C++11 aware.
This means things like std::map.at(), which work fine for recent gccs,
don't work on the performance build.
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Fix some remaining warnings under gcc 4.8
On my machine with gcc 4.8 only 5 warnings remain, regarding either RNA
enums or aa_mpr, all of which I believe are being addressed by others.
Also, tweaks to the cmake warnings-as-errors setup, again to better
match scons builds.
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Fix unused-local-typedefs warnings
GCC 4.8 added a class of warnings for in-function typedefs which are
defined but never used. This commit clears them up, cleaning up compile
output for those of us using GCC 4.8.
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Fix debug mode scaffold_matcher integration test.
Protocol was attempting to add backbone stub constraints across
polymeric bonds which weren't polymeric. Add checks which will
keep this from happening.
scaffold_matcher integration test changes expected, as it was previously
using uninitilized memory for backbone stubs.
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Cmake build fixes.
Turn off enum-compare-as-error (like scons builds).
Also, remove -w from release build, as that inhibits the
warnings-as-errors settings.
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