protocols::cryst::WallpaperGroup Class Reference

#include <wallpaper.hh>

Public Member Functions
	WallpaperGroup ()
	WallpaperGroup (std::string name_in)
void	set_wallpaper_group (std::string name_in)
numeric::xyzMatrix< core::Real > const &	f2c () const
numeric::xyzMatrix< core::Real > const &	c2f () const
core::Real	A () const
core::Real	B () const
core::Real	alpha () const
core::Real	volume () const
WallpaperGroupSetting	setting () const
utility::vector1< core::kinematics::RT > const &	symmops () const
core::kinematics::RT	symmop (core::Size i) const
core::Size	nsymmops () const
CheshireCell	cheshire_cell () const
core::Size	minmult () const
void	set_parameters (core::Real a_in, core::Real b_in, core::Real alpha_in)
std::string	get_moveable_dofs () const
numeric::xyzVector< core::Size >	get_nsubdivisions ()
numeric::xyzVector< core::Size >	get_trans_dofs ()
core::Size	get_nrot_dofs ()
std::string	pdbname () const

Private Member Functions
void	get_symmops (utility::vector1< core::kinematics::RT > &rt_out, CheshireCell &cc) const

Private Attributes
std::string	name_
WallpaperGroupSetting	setting_
numeric::xyzMatrix< core::Real >	f2c_
numeric::xyzMatrix< core::Real >	c2f_
core::Real	a_
core::Real	b_
core::Real	alpha_
core::Real	V_
core::Size	ncopies_
utility::vector1< core::kinematics::RT >	symmops_
CheshireCell	cc_

Constructor & Destructor Documentation

WallpaperGroup() [1/2]

protocols::cryst::WallpaperGroup::WallpaperGroup

(

)

References a_, alpha_, b_, name_, ncopies_, setting_, V_, and protocols::cryst::wgNOSETTING.

WallpaperGroup() [2/2]

protocols::cryst::WallpaperGroup::WallpaperGroup

(

std::string

name_in

)

References a_, alpha_, b_, ncopies_, set_wallpaper_group(), and V_.

Member Function Documentation

A()

core::Real protocols::cryst::WallpaperGroup::A ( ) const

inline

References a_.

alpha()

core::Real protocols::cryst::WallpaperGroup::alpha ( ) const

inline

References alpha_.

B()

core::Real protocols::cryst::WallpaperGroup::B ( ) const

inline

References b_.

c2f()

numeric::xyzMatrix<core::Real> const& protocols::cryst::WallpaperGroup::c2f ( ) const

inline

References c2f_.

cheshire_cell()

CheshireCell protocols::cryst::WallpaperGroup::cheshire_cell ( ) const

inline

References cc_.

f2c()

numeric::xyzMatrix<core::Real> const& protocols::cryst::WallpaperGroup::f2c ( ) const

inline

References f2c_.

get_moveable_dofs()

std::string protocols::cryst::WallpaperGroup::get_moveable_dofs ( ) const

inline

References get_symmops(), protocols::cryst::CheshireCell::high, and protocols::cryst::CheshireCell::low.

get_nrot_dofs()

core::Size protocols::cryst::WallpaperGroup::get_nrot_dofs ( )

inline

References setting_, and protocols::cryst::wgMONOCLINIC.

get_nsubdivisions()

numeric::xyzVector<core::Size> protocols::cryst::WallpaperGroup::get_nsubdivisions ( )

inline

References protocols::cryst::denom(), protocols::mean_field::max(), nsymmops(), and symmops_.

Referenced by protocols::cryst::UpdateCrystInfo::apply().

get_symmops()

void protocols::cryst::WallpaperGroup::get_symmops ( utility::vector1< core::kinematics::RT > &  rt_out, CheshireCell &  cc  ) const

private

References name_.

Referenced by get_moveable_dofs(), and set_wallpaper_group().

get_trans_dofs()

numeric::xyzVector<core::Size> protocols::cryst::WallpaperGroup::get_trans_dofs ( )

inline

References setting_, protocols::cryst::wgCUBIC, protocols::cryst::wgHEXAGONAL, protocols::cryst::wgMONOCLINIC, and protocols::cryst::wgTETRAGONAL.

minmult()

core::Size protocols::cryst::WallpaperGroup::minmult ( ) const

inline

References setting_, protocols::cryst::wgCUBIC, protocols::cryst::wgHEXAGONAL, protocols::cryst::wgMONOCLINIC, and protocols::cryst::wgTETRAGONAL.

nsymmops()

core::Size protocols::cryst::WallpaperGroup::nsymmops ( ) const

inline

References symmops_.

Referenced by get_nsubdivisions().

pdbname()

std::string protocols::cryst::WallpaperGroup::pdbname

(

)

const

References name_.

set_parameters()

void protocols::cryst::WallpaperGroup::set_parameters	(	core::Real	a_in,
		core::Real	b_in,
		core::Real	alpha_in
	)

References a_, alpha_, b_, c2f_, DEG2RAD, f2c_, core::scoring::sa, setting_, protocols::cryst::TSW(), V_, protocols::cryst::wgCUBIC, protocols::cryst::wgHEXAGONAL, protocols::cryst::wgMONOCLINIC, and protocols::cryst::wgTETRAGONAL.

set_wallpaper_group()

void protocols::cryst::WallpaperGroup::set_wallpaper_group

(

std::string

name_in

)

References a_, alpha_, b_, cc_, get_symmops(), name_, ncopies_, setting_, symmops_, V_, protocols::cryst::wgCUBIC, protocols::cryst::wgHEXAGONAL, protocols::cryst::wgMONOCLINIC, and protocols::cryst::wgTETRAGONAL.

Referenced by protocols::cryst::UpdateCrystInfo::apply(), and WallpaperGroup().

setting()

WallpaperGroupSetting protocols::cryst::WallpaperGroup::setting ( ) const

inline

References setting_.

Referenced by protocols::cryst::UpdateCrystInfo::apply().

symmop()

core::kinematics::RT protocols::cryst::WallpaperGroup::symmop ( core::Size  i ) const

inline

References symmops_.

symmops()

utility::vector1<core::kinematics::RT> const& protocols::cryst::WallpaperGroup::symmops ( ) const

inline

References symmops_.

volume()

core::Real protocols::cryst::WallpaperGroup::volume ( ) const

inline

References V_.

Member Data Documentation

a_

core::Real protocols::cryst::WallpaperGroup::a_

private

Referenced by A(), set_parameters(), set_wallpaper_group(), and WallpaperGroup().

alpha_

core::Real protocols::cryst::WallpaperGroup::alpha_

private

Referenced by alpha(), set_parameters(), set_wallpaper_group(), and WallpaperGroup().

b_

core::Real protocols::cryst::WallpaperGroup::b_

private

Referenced by B(), set_parameters(), set_wallpaper_group(), and WallpaperGroup().

c2f_

numeric::xyzMatrix<core::Real> protocols::cryst::WallpaperGroup::c2f_

private

Referenced by c2f(), and set_parameters().

cc_

CheshireCell protocols::cryst::WallpaperGroup::cc_

private

Referenced by cheshire_cell(), and set_wallpaper_group().

f2c_

numeric::xyzMatrix<core::Real> protocols::cryst::WallpaperGroup::f2c_

private

Referenced by f2c(), and set_parameters().

name_

std::string protocols::cryst::WallpaperGroup::name_

private

Referenced by get_symmops(), pdbname(), set_wallpaper_group(), and WallpaperGroup().

ncopies_

core::Size protocols::cryst::WallpaperGroup::ncopies_

private

Referenced by set_wallpaper_group(), and WallpaperGroup().

setting_

WallpaperGroupSetting protocols::cryst::WallpaperGroup::setting_

private

Referenced by get_nrot_dofs(), get_trans_dofs(), minmult(), set_parameters(), set_wallpaper_group(), setting(), and WallpaperGroup().

symmops_

utility::vector1<core::kinematics::RT> protocols::cryst::WallpaperGroup::symmops_

private

Referenced by get_nsubdivisions(), nsymmops(), set_wallpaper_group(), symmop(), and symmops().

V_

core::Real protocols::cryst::WallpaperGroup::V_

private

Referenced by set_parameters(), set_wallpaper_group(), volume(), and WallpaperGroup().

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

• src/protocols/cryst/wallpaper.hh
• src/protocols/cryst/wallpaper.cc