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Rosetta
2020.50
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Classes | |
class | PhenixInterface |
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static basic::Tracer | TR ("core.scoring.cryst.PhenixInterface") |
PhenixInterface & | getPhenixInterface () |
The EDM instance. More... | |
static basic::Tracer | TS ("core.scoring.cryst.util") |
void | fix_bfactorsH (core::pose::Pose &) |
fix the hydrogen bfactors in the pose More... | |
void | fix_bfactorsMissing (core::pose::Pose &pose) |
void core::scoring::cryst::fix_bfactorsH | ( | core::pose::Pose & | pose | ) |
fix the hydrogen bfactors in the pose
References core::conformation::Residue::attached_H_begin(), core::conformation::Residue::attached_H_end(), core::conformation::Residue::nheavyatoms(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), and core::pose::Pose::size().
Referenced by protocols::electron_density::BfactorFittingMover::apply(), core::scoring::cryst::PhenixInterface::fitBfactors(), fix_bfactorsMissing(), core::io::pose_from_sfr::PoseFromSFRBuilder::refine_pose(), and core::scoring::cryst::PhenixInterface::stealBfactorsFromFile().
void core::scoring::cryst::fix_bfactorsMissing | ( | core::pose::Pose & | pose | ) |
References core::conformation::Residue::first_sidechain_atom(), fix_bfactorsH(), core::chemical::ResidueTypeBase::is_protein(), core::conformation::Residue::nheavyatoms(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), and core::pose::Pose::size().
Referenced by core::scoring::cryst::PhenixInterface::fitBfactors(), and core::io::pose_from_sfr::PoseFromSFRBuilder::refine_pose().
PhenixInterface & core::scoring::cryst::getPhenixInterface | ( | ) |
The EDM instance.
Referenced by protocols::cryst::RecomputeDensityMapMover::apply(), protocols::cryst::FitBfactorsMover::apply(), protocols::cryst::UpdateSolventMover::apply(), protocols::cryst::TagPoseWithRefinementStatsMover::apply(), protocols::cryst::SetRefinementOptionsMover::apply(), core::energy_methods::XtalMLEnergy::finalize_total_energy(), core::energy_methods::XtalMLEnergy::setup_for_derivatives(), and core::energy_methods::XtalMLEnergy::setup_for_minimizing().
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