pointGroupHit Class Reference

Public Member Functions
	pointGroupHit ()
	pointGroupHit (std::string name_in, numeric::xyzVector< Real > origin_in, numeric::xyzVector< Real > axis_in)
	pointGroupHit (std::string name_in, numeric::xyzVector< Real > origin_in, utility::vector1< numeric::xyzVector< Real > > axes_in)
	pointGroupHit (pointGroupHit pg1, pointGroupHit pg2, utility::vector1< core::kinematics::RT > const &rts)
void	construct_from_basis (pointGroupHit hit_i, pointGroupHit hit_j, utility::vector1< core::kinematics::RT > const &rts, core::Size expected_count)
void	add_symmop (int symm, numeric::xyzVector< int > ls=numeric::xyzVector< Real >(0, 0, 0))
void	append_symmops (utility::vector1< core::kinematics::RT > &rts_symm, utility::vector1< core::kinematics::RT > const &rts) const
bool	expand (utility::vector1< core::kinematics::RT > const &rts)
void	show (std::ostream &oss) const
void	show () const
pointGroupHit	transform (utility::vector1< core::kinematics::RT > const &rts, core::kinematics::RT const &rt)
int	intersects (pointGroupHit const &pg) const
bool	contains_symmop (int s) const
bool	is_subset_of (pointGroupHit const &pg) const
bool	equals (pointGroupHit const &pg) const
bool	is_subset_of_ignore_shift (pointGroupHit const &pg) const
bool	equals_ignore_shift (pointGroupHit const &pg) const
int	order () const
std::string	name () const
Real	score ()
std::string	as_string () const
bool	isC1 () const
bool	isC () const
bool	isD () const
bool	isT () const
bool	isO () const
bool	isCs () const
bool	isCi () const
bool	isS () const
bool	isCh () const
bool	isCv () const
bool	isDd () const
bool	isDh () const
numeric::xyzVector< Real > &	origin ()
numeric::xyzVector< Real > const &	origin () const
numeric::xyzVector< Real > &	axis (int i)
numeric::xyzVector< Real > const &	axis (int i) const
std::pair< int, numeric::xyzVector< Real > >	operator[] (int idx) const

Private Member Functions
void	resolve_name ()

Private Attributes
std::string	name_
bool	isC1_
bool	isC_
bool	isD_
bool	isT_
bool	isO_
bool	isCs_
bool	isCi_
bool	isS_
bool	isCh_
bool	isCv_
bool	isDd_
bool	isDh_
utility::vector1< int >	symmops
utility::vector1< numeric::xyzVector< int > >	lattice_shifts
utility::vector1< numeric::xyzVector< Real > >	axes
numeric::xyzVector< Real >	origin_

Friends
void	get_angle_and_offset (pointGroupHit hit_i, pointGroupHit hit_j, core::Real &angle, core::Real &offset, core::Real &shift)

Constructor & Destructor Documentation

pointGroupHit() [1/4]

pointGroupHit::pointGroupHit ( )

inline

pointGroupHit() [2/4]

pointGroupHit::pointGroupHit ( std::string  name_in, numeric::xyzVector< Real >  origin_in, numeric::xyzVector< Real >  axis_in  )

inline

References subloop_histogram::axes.

pointGroupHit() [3/4]

pointGroupHit::pointGroupHit ( std::string  name_in, numeric::xyzVector< Real >  origin_in, utility::vector1< numeric::xyzVector< Real > >  axes_in  )

inline

References subloop_histogram::axes.

pointGroupHit() [4/4]

pointGroupHit::pointGroupHit	(	pointGroupHit	pg1,
		pointGroupHit	pg2,
		utility::vector1< core::kinematics::RT > const &	rts
	)

References axes, measure_params::dot(), numeric::xyzVector< T >::dot(), test.T009_Exceptions::e, isC(), isCv(), isS(), lattice_shifts, name(), name_, order(), origin(), numeric::xyzMatrix< T >::rows(), beta_nonlocal::rts, symmops, and transforms_equiv().

Member Function Documentation

add_symmop()

void pointGroupHit::add_symmop ( int  symm, numeric::xyzVector< int >  ls = numeric::xyzVector<Real>(0,0,0)  )

inline

References symm.

Referenced by get_point_groups().

append_symmops()

void pointGroupHit::append_symmops ( utility::vector1< core::kinematics::RT > &  rts_symm, utility::vector1< core::kinematics::RT > const &  rts  ) const

inline

References create_a3b_hbs::i, and beta_nonlocal::rts.

Referenced by generate_from_fiber(), and generate_from_point().

as_string()

std::string pointGroupHit::as_string ( ) const

inline

References subloop_histogram::axes, test.T009_Exceptions::e, oop_conformations::length, and test.T008_Serialization::oss.

axis() [1/2]

numeric::xyzVector<Real>& pointGroupHit::axis ( int  i )

inline

References subloop_histogram::axes, and create_a3b_hbs::i.

axis() [2/2]

numeric::xyzVector<Real> const& pointGroupHit::axis ( int  i ) const

inline

References subloop_histogram::axes, and create_a3b_hbs::i.

construct_from_basis()

void pointGroupHit::construct_from_basis	(	pointGroupHit	hit_i,
		pointGroupHit	hit_j,
		utility::vector1< core::kinematics::RT > const &	rts,
		core::Size	expected_count
	)

References axes, subloop_histogram::axes, h, create_a3b_hbs::i, kmeans_adaptive_kernel_density_bb_dependent_rotlib::idx, order(), numeric::xyzMatrix< T >::rows(), beta_nonlocal::rts, transforms_equiv(), and utility_exit_with_message.

contains_symmop()

bool pointGroupHit::contains_symmop ( int  s ) const

inline

References create_a3b_hbs::i, enumerate_junctions::int, and docking::s.

Referenced by generate_from_fiber().

equals()

bool pointGroupHit::equals ( pointGroupHit const &  pg ) const

inline

References is_subset_of().

equals_ignore_shift()

bool pointGroupHit::equals_ignore_shift ( pointGroupHit const &  pg ) const

inline

References is_subset_of_ignore_shift().

expand()

bool pointGroupHit::expand ( utility::vector1< core::kinematics::RT > const &  rts )

inline

References utility::io::oc::cerr, gpu_set_args::done, create_a3b_hbs::i, enumerate_junctions::int, create_a3b_hbs::j, create_a3b_hbs::k, basic::options::OptionKeys::lh::rounds, beta_nonlocal::rts, transforms_equiv(), transforms_equiv_mod1(), ObjexxFCL::unique(), and utility_exit_with_message.

Referenced by get_point_groups().

intersects()

int pointGroupHit::intersects ( pointGroupHit const &  pg ) const

inline

References create_a3b_hbs::i, create_a3b_hbs::j, lattice_shifts, and symmops.

Referenced by get_point_groups().

is_subset_of()

bool pointGroupHit::is_subset_of ( pointGroupHit const &  pg ) const

inline

References create_a3b_hbs::i, create_a3b_hbs::j, lattice_shifts, and symmops.

Referenced by equals().

is_subset_of_ignore_shift()

bool pointGroupHit::is_subset_of_ignore_shift ( pointGroupHit const &  pg ) const

inline

References create_a3b_hbs::i, create_a3b_hbs::j, and symmops.

Referenced by equals_ignore_shift().

isC()

bool pointGroupHit::isC ( ) const

inline

Referenced by generate_from_fiber(), and pointGroupHit().

isC1()

bool pointGroupHit::isC1 ( ) const

inline

Referenced by generate_from_fiber().

isCh()

bool pointGroupHit::isCh ( ) const

inline

isCi()

bool pointGroupHit::isCi ( ) const

inline

isCs()

bool pointGroupHit::isCs ( ) const

inline

Referenced by get_point_groups().

isCv()

bool pointGroupHit::isCv ( ) const

inline

Referenced by get_point_groups(), and pointGroupHit().

isD()

bool pointGroupHit::isD ( ) const

inline

Referenced by generate_from_fiber().

isDd()

bool pointGroupHit::isDd ( ) const

inline

isDh()

bool pointGroupHit::isDh ( ) const

inline

isO()

bool pointGroupHit::isO ( ) const

inline

isS()

bool pointGroupHit::isS ( ) const

inline

Referenced by pointGroupHit().

isT()

bool pointGroupHit::isT ( ) const

inline

name()

std::string pointGroupHit::name ( ) const

inline

Referenced by pyrosetta.distributed.docs.ComponentDoc::__repr__(), generate_from_point(), get_point_groups(), options_class.Option::getCName(), options_class.Option::getDoxygenRow(), options_class.Option::getMarkdownRow(), options_class.Option::getOptionKeysCC(), options_class.Option::getWikiTableRow(), pointGroupHit(), enumerate_junctions.DHR::print(), enumerate_junctions.DHR::to_component(), and enumerate_junctions.DHR::write_to_file().

operator[]()

std::pair<int, numeric::xyzVector<Real> > pointGroupHit::operator[] ( int  idx ) const

inline

References kmeans_adaptive_kernel_density_bb_dependent_rotlib::idx.

order()

int pointGroupHit::order ( ) const

inline

Referenced by construct_from_basis(), generate_from_fiber(), generate_from_point(), and pointGroupHit().

origin() [1/2]

numeric::xyzVector<Real>& pointGroupHit::origin ( )

inline

Referenced by generate_from_fiber(), and pointGroupHit().

origin() [2/2]

numeric::xyzVector<Real> const& pointGroupHit::origin ( ) const

inline

resolve_name()

void pointGroupHit::resolve_name ( )

inlineprivate

score()

Real pointGroupHit::score ( )

inline

References create_a3b_hbs::score.

show() [1/2]

void pointGroupHit::show ( ) const

inline

References utility::io::oc::cout, and show().

Referenced by pyrosetta.distributed.viewer.core.Viewer::__call__().

show() [2/2]

void pointGroupHit::show ( std::ostream &  oss ) const

inline

References subloop_histogram::axes, create_a3b_hbs::i, enumerate_junctions::int, min(), and test.T008_Serialization::oss.

Referenced by pyrosetta.distributed.viewer.core.Viewer::__call__(), and main().

transform()

pointGroupHit pointGroupHit::transform ( utility::vector1< core::kinematics::RT > const &  rts, core::kinematics::RT const &  rt  )

inline

References subloop_histogram::axes, create_a3b_hbs::i, enumerate_junctions::int, create_a3b_hbs::k, lattice_shifts, beta_nonlocal::rts, runtime_assert, symmops, and transforms_equiv_mod1().

Friends And Related Function Documentation

get_angle_and_offset

void get_angle_and_offset ( pointGroupHit  hit_i, pointGroupHit  hit_j, core::Real &  angle, core::Real &  offset, core::Real &  shift  )

friend

Member Data Documentation

axes

utility::vector1< numeric::xyzVector<Real> > pointGroupHit::axes

private

Referenced by construct_from_basis(), and pointGroupHit().

isC1_

bool pointGroupHit::isC1_

private

isC_

bool pointGroupHit::isC_

private

isCh_

bool pointGroupHit::isCh_

private

isCi_

bool pointGroupHit::isCi_

private

isCs_

bool pointGroupHit::isCs_

private

isCv_

bool pointGroupHit::isCv_

private

isD_

bool pointGroupHit::isD_

private

isDd_

bool pointGroupHit::isDd_

private

isDh_

bool pointGroupHit::isDh_

private

isO_

bool pointGroupHit::isO_

private

isS_

bool pointGroupHit::isS_

private

isT_

bool pointGroupHit::isT_

private

lattice_shifts

utility::vector1< numeric::xyzVector<int> > pointGroupHit::lattice_shifts

private

Referenced by intersects(), is_subset_of(), pointGroupHit(), and transform().

name_

std::string pointGroupHit::name_

private

Referenced by pointGroupHit().

origin_

numeric::xyzVector<Real> pointGroupHit::origin_

private

symmops

utility::vector1<int> pointGroupHit::symmops

private

Referenced by intersects(), is_subset_of(), is_subset_of_ignore_shift(), pointGroupHit(), and transform().

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

• src/apps/pilot/frank/cryst_gen.cc