InterfaceDDGMover Class Reference

Inheritance diagram for InterfaceDDGMover:

Public Member Functions
void	apply (core::pose::Pose &pose) override
protocols::moves::MoverOP	clone () const override
std::string	get_name () const override
protocols::moves::MoverOP	fresh_instance () const override
void	sfxn (core::scoring::ScoreFunctionOP sfxn)

Private Member Functions
core::Size	determine_central_seqpos (core::pose::Pose const &pose)
bool	determine_if_wt (core::pose::Pose const &pose)
core::chemical::AA	determine_mutation (core::pose::Pose const &pose)
bool	determine_if_complex (core::pose::Pose const &pose)
void	separate_complex (core::pose::Pose &pose)
void	mutate_and_relax (core::pose::Pose &pose, core::Size seqpos, bool wt, core::chemical::AA mutaa, core::select::residue_selector::ResidueSubset const &subset)

Private Attributes
core::scoring::ScoreFunctionCOP	sfxn_

Member Function Documentation

apply()

void InterfaceDDGMover::apply ( core::pose::Pose &  pose )

override

References CloseContactWithResidue::apply(), determine_central_seqpos(), determine_if_complex(), determine_if_wt(), determine_mutation(), mutate_and_relax(), beta_nonlocal::pose, separate_complex(), and orn_macrocycle::wt.

Referenced by pyrosetta.bindings.scores.simple_metrics.SimpleMetricDataAccessorBase::__setitem__(), pyrosetta.bindings.scores.base.PoseCacheAccessorBase::_maybe_delete_keys_from_sm_data(), and pyrosetta.distributed.tasks.rosetta_scripts.BaseRosettaScriptsTask::execute().

clone()

protocols::moves::MoverOP InterfaceDDGMover::clone ( ) const

override

determine_central_seqpos()

core::Size InterfaceDDGMover::determine_central_seqpos ( core::pose::Pose const &  pose )

private

References beta_nonlocal::pose.

Referenced by apply().

determine_if_complex()

bool InterfaceDDGMover::determine_if_complex ( core::pose::Pose const &  pose )

private

References beta_nonlocal::pose.

Referenced by apply().

determine_if_wt()

bool InterfaceDDGMover::determine_if_wt ( core::pose::Pose const &  pose )

private

References beta_nonlocal::pose.

Referenced by apply().

determine_mutation()

core::chemical::AA InterfaceDDGMover::determine_mutation ( core::pose::Pose const &  pose )

private

References beta_nonlocal::pose.

Referenced by apply().

fresh_instance()

protocols::moves::MoverOP InterfaceDDGMover::fresh_instance ( ) const

override

get_name()

std::string InterfaceDDGMover::get_name ( ) const

override

mutate_and_relax()

void InterfaceDDGMover::mutate_and_relax ( core::pose::Pose &  pose, core::Size  seqpos, bool  wt, core::chemical::AA  mutaa, core::select::residue_selector::ResidueSubset const &  subset  )

private

References create_a3b_hbs::ii, beta_nonlocal::pose, sfxn_, vancomycin::task, and orn_macrocycle::wt.

Referenced by apply().

separate_complex()

void InterfaceDDGMover::separate_complex ( core::pose::Pose &  pose )

private

References beta_nonlocal::pose, and trans.

Referenced by apply().

sfxn()

void InterfaceDDGMover::sfxn

(

core::scoring::ScoreFunctionOP

sfxn

)

References sfxn_.

Referenced by mutant_modeler.MutantModeler::__init__(), mutant_modeler.MutantModeler::get_med_res_command_lines(), mutant_modeler.MutantModeler::make_high_res_subsets_and_cmd_lines(), and mutant_modeler.MutantModeler::set_sfxn().

Member Data Documentation

sfxn_

core::scoring::ScoreFunctionCOP InterfaceDDGMover::sfxn_

private

Referenced by mutate_and_relax(), and sfxn().

---

The documentation for this class was generated from the following file:

• src/apps/pilot/andrew/interface_ddg_bind.cc