protocols::scoring::ImplicitFastClashCheck Class Reference

#include <ImplicitFastClashCheck.hh>

Inheritance diagram for protocols::scoring::ImplicitFastClashCheck:

Public Member Functions
	~ImplicitFastClashCheck () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
	ImplicitFastClashCheck (core::pose::Pose const &pose_in, core::Real clash_dis)
	ImplicitFastClashCheck (core::pose::Pose const &pose_in, core::Real clash_dis, utility::vector1< core::Size > ignore)
	ImplicitFastClashCheck (utility::vector1< core::pose::Pose > const &poses_in, core::Real clash_dis, utility::vector1< core::Size > ignore)
void	init_clash_check (utility::vector1< core::pose::Pose > const &poses, core::Real neighbor_cutoff, utility::vector1< core::Size > ignore)
bool	clash_check (numeric::xyzVector< core::Real > const &pp) const
platform::uint	clash_count (numeric::xyzVector< core::Real > const &pp) const
bool	clash_check (numeric::xyzVector< core::Real > const &pp, core::Size resno) const
bool	clash_check_trimer (core::pose::Pose const &pose, core::Size refrsd) const
void	dump_debug_pdb (utility::io::ozstream &out, core::kinematics::Stub const &stub, char chain='Z') const
void	dump_debug_pdb (std::string const &fname, core::kinematics::Stub const &stub, char chain='Z') const
bool	clash_check_test (numeric::xyzVector< core::Real > const &pp) const
core::Size	size ()

Private Attributes
core::pose::PoseCOP	pose_
utility::vector1< numeric::xyzVector< core::Real > >	points_
utility::vector1< core::Size >	resno_
utility::vector1< core::Size >	atomno_
ObjexxFCL::FArray3D< utility::vector1< unsigned int > >	cubes_
numeric::xyzVector< core::Real >	bbl_
numeric::xyzTriple< core::Size >	cube_dim_
core::Real	side_inv_
core::Real	neighbor_cutoff_
core::Real	neighbor_cutoff_sq_
ObjexxFCL::FArray3D< utility::vector1< numeric::xyzVector< core::Real > > >	cubes_ca_
numeric::xyzVector< core::Real >	bbl_ca_
numeric::xyzTriple< core::Size >	cube_dim_ca_

Constructor & Destructor Documentation

~ImplicitFastClashCheck()

protocols::scoring::ImplicitFastClashCheck::~ImplicitFastClashCheck ( )

overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

ImplicitFastClashCheck() [1/3]

protocols::scoring::ImplicitFastClashCheck::ImplicitFastClashCheck	(	core::pose::Pose const &	pose_in,
		core::Real	clash_dis
	)

ImplicitFastClashCheck() [2/3]

protocols::scoring::ImplicitFastClashCheck::ImplicitFastClashCheck	(	core::pose::Pose const &	pose_in,
		core::Real	clash_dis,
		utility::vector1< core::Size >	ignore
	)

ImplicitFastClashCheck() [3/3]

protocols::scoring::ImplicitFastClashCheck::ImplicitFastClashCheck	(	utility::vector1< core::pose::Pose > const &	poses_in,
		core::Real	clash_dis,
		utility::vector1< core::Size >	ignore
	)

Member Function Documentation

clash_check() [1/2]

bool protocols::scoring::ImplicitFastClashCheck::clash_check

(

numeric::xyzVector< core::Real > const &

pp

)

const

clash_check() [2/2]

bool protocols::scoring::ImplicitFastClashCheck::clash_check	(	numeric::xyzVector< core::Real > const &	pp,
		core::Size	resno
	)		const

clash_check_test()

bool protocols::scoring::ImplicitFastClashCheck::clash_check_test

(

numeric::xyzVector< core::Real > const &

pp

)

const

clash_check_trimer()

bool protocols::scoring::ImplicitFastClashCheck::clash_check_trimer	(	core::pose::Pose const &	pose,
		core::Size	refrsd
	)		const

References core::kinematics::Stub::global2local(), core::kinematics::Stub::local2global(), core::pose::Pose::residue(), rot(), core::pose::Pose::xyz(), and protocols::kinmatch::xyz().

clash_count()

platform::uint protocols::scoring::ImplicitFastClashCheck::clash_count

(

numeric::xyzVector< core::Real > const &

pp

)

const

References protocols::mean_field::max(), and protocols::mean_field::min().

dump_debug_pdb() [1/2]

void protocols::scoring::ImplicitFastClashCheck::dump_debug_pdb	(	std::string const &	fname,
		core::kinematics::Stub const &	stub,
		char	chain = 'Z'
	)		const

References core::conformation::membrane::out.

dump_debug_pdb() [2/2]

void protocols::scoring::ImplicitFastClashCheck::dump_debug_pdb	(	utility::io::ozstream &	out,
		core::kinematics::Stub const &	stub,
		char	chain = 'Z'
	)		const

References core::chemical::element::F, core::kinematics::Stub::global2local(), core::chemical::element::I, and core::conformation::membrane::out.

init_clash_check()

void protocols::scoring::ImplicitFastClashCheck::init_clash_check	(	utility::vector1< core::pose::Pose > const &	poses,
		core::Real	neighbor_cutoff,
		utility::vector1< core::Size >	ignore
	)

References protocols::mean_field::max(), protocols::mean_field::min(), and core::scoring::electron_density::square().

size()

core::Size protocols::scoring::ImplicitFastClashCheck::size ( )

inline

References points_.

Member Data Documentation

atomno_

utility::vector1<core::Size> protocols::scoring::ImplicitFastClashCheck::atomno_

private

bbl_

numeric::xyzVector<core::Real> protocols::scoring::ImplicitFastClashCheck::bbl_

private

bbl_ca_

numeric::xyzVector<core::Real> protocols::scoring::ImplicitFastClashCheck::bbl_ca_

private

cube_dim_

numeric::xyzTriple< core::Size > protocols::scoring::ImplicitFastClashCheck::cube_dim_

private

cube_dim_ca_

numeric::xyzTriple< core::Size > protocols::scoring::ImplicitFastClashCheck::cube_dim_ca_

private

cubes_

ObjexxFCL::FArray3D< utility::vector1<unsigned int> > protocols::scoring::ImplicitFastClashCheck::cubes_

private

cubes_ca_

ObjexxFCL::FArray3D< utility::vector1<numeric::xyzVector<core::Real> > > protocols::scoring::ImplicitFastClashCheck::cubes_ca_

private

neighbor_cutoff_

core::Real protocols::scoring::ImplicitFastClashCheck::neighbor_cutoff_

private

neighbor_cutoff_sq_

core::Real protocols::scoring::ImplicitFastClashCheck::neighbor_cutoff_sq_

private

points_

utility::vector1<numeric::xyzVector<core::Real> > protocols::scoring::ImplicitFastClashCheck::points_

private

Referenced by size().

pose_

core::pose::PoseCOP protocols::scoring::ImplicitFastClashCheck::pose_

private

resno_

utility::vector1<core::Size> protocols::scoring::ImplicitFastClashCheck::resno_

private

side_inv_

core::Real protocols::scoring::ImplicitFastClashCheck::side_inv_

private

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

• src/protocols/scoring/ImplicitFastClashCheck.hh
• src/protocols/scoring/ImplicitFastClashCheck.cc