Fixing a bug in the OnTheFlyInteractionGraph where I was confusing the number
of residue types with the number of residue type groups. This fixes the assertion
failure in the ligand_motif_design integration test.
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Merge pull request #316 from RosettaCommons/rpache/force_field_ramping_for_KIC
Force field ramping for refactored KIC and FragmentKIC, and bugfix for the latter.
Adding the flags -loops:ramp_rama and -loops:ramp_fa_rep to the refactored KIC code and fixing a bug in the FragmentKIC code, which had caused a BondAnglePerturber to be used accidentally (a relic from the KIC code refactoring).
This commit also enables score term ramping for FragmentKIC.
Due to the bugfix, the KIC with fragments integration test is supposed to change.
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Merge pull request #320 from RosettaCommons/phbradley/cart_bonded_water_tiny_fix
In cart_bonded energy, handle rare case of a virtual penultimate residue...
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Merge pull request #195 from RosettaCommons/roccomoretti/valgrind
Valgrind automation scripts
Add option to run unit and integration tests with the valgrind memory checker, and hook them into the benchmark system. Simply add "--valgrind" to the unit or integration test scripts to run them under valgrind (assuming you have valgrind installed). This will take a while, but should show memory issues.
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Adding an option to Coulomb.cc to allow the use of sigmoidal dielectric in fa_elec/fa_grpelec.
It is turned on with the flag -elec_sigmoidal_die, and there are three parameters that control its behavior:
-elec_sigmoidal_die_D0 : the dielectric at short range
-elec_sigmoidal_die_D : the dielectric at long range
-elec_sigmoidal_die_S : the transition between the two (higher is faster fade)
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Merge pull request #318 from RosettaCommons/rfalford12/delete_extra_memb_etable
Removing duplicated non compiling membrane etable from core/scoring/etable
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