Spacegroup Class Reference

#include <spacegroup.hh>

Public Member Functions
	Spacegroup ()
	Spacegroup (std::string name_in)
void	set_spacegroup (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	C () const
core::Real	alpha () const
core::Real	beta () const
core::Real	gamma () const
core::Real	volume () const
SpacegroupSetting	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 c_in, core::Real alpha_in, core::Real beta_in, core::Real gamma_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_
SpacegroupSetting	setting_
numeric::xyzMatrix< core::Real >	f2c_
numeric::xyzMatrix< core::Real >	c2f_
core::Real	a_
core::Real	b_
core::Real	c_
core::Real	alpha_
core::Real	beta_
core::Real	gamma_
core::Real	V_
core::Size	ncopies_
utility::vector1< core::kinematics::RT >	symmops_
CheshireCell	cc_

Constructor & Destructor Documentation

Spacegroup() [1/2]

Spacegroup::Spacegroup

(

)

References a_, alpha_, b_, beta_, c_, gamma_, name_, ncopies_, NOSETTING, setting_, and V_.

Spacegroup() [2/2]

Spacegroup::Spacegroup

(

std::string

name_in

)

References a_, alpha_, b_, beta_, c_, gamma_, ncopies_, set_spacegroup(), and V_.

Member Function Documentation

A()

core::Real Spacegroup::A ( ) const

inline

References a_.

alpha()

core::Real Spacegroup::alpha ( ) const

inline

References alpha_.

B()

core::Real Spacegroup::B ( ) const

inline

References b_.

beta()

core::Real Spacegroup::beta ( ) const

inline

References beta_.

C()

core::Real Spacegroup::C ( ) const

inline

References c_.

c2f()

numeric::xyzMatrix<core::Real> const& Spacegroup::c2f ( ) const

inline

References c2f_.

cheshire_cell()

CheshireCell Spacegroup::cheshire_cell ( ) const

inline

References cc_.

f2c()

numeric::xyzMatrix<core::Real> const& Spacegroup::f2c ( ) const

inline

References f2c_.

gamma()

core::Real Spacegroup::gamma ( ) const

inline

References gamma_.

get_moveable_dofs()

std::string Spacegroup::get_moveable_dofs ( ) const

inline

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

get_nrot_dofs()

core::Size Spacegroup::get_nrot_dofs ( )

inline

References MONOCLINIC, setting_, and TRICLINIC.

get_nsubdivisions()

numeric::xyzVector<core::Size> Spacegroup::get_nsubdivisions ( )

inline

References denom(), create_a3b_hbs::i, enumerate_junctions::int, max(), nsymmops(), and symmops_.

get_symmops()

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

private

References create_a3b_hbs::ii, enumerate_junctions::int, and name_.

Referenced by get_moveable_dofs(), and set_spacegroup().

get_trans_dofs()

numeric::xyzVector<core::Size> Spacegroup::get_trans_dofs ( )

inline

References CUBIC, HEXAGONAL, MONOCLINIC, ORTHORHOMBIC, setting_, TETRAGONAL, and TRICLINIC.

minmult()

core::Size Spacegroup::minmult ( ) const

inline

References CUBIC, HEXAGONAL, MONOCLINIC, ORTHORHOMBIC, setting_, TETRAGONAL, and TRICLINIC.

nsymmops()

core::Size Spacegroup::nsymmops ( ) const

inline

References symmops_.

Referenced by get_nsubdivisions().

pdbname()

std::string Spacegroup::pdbname

(

)

const

References name_.

set_parameters()

void Spacegroup::set_parameters	(	core::Real	a_in,
		core::Real	b_in,
		core::Real	c_in,
		core::Real	alpha_in,
		core::Real	beta_in,
		core::Real	gamma_in
	)

References a_, alpha_, b_, beta_, c2f_, c_, CUBIC, DEG2RAD, f2c_, gamma_, HEXAGONAL, numeric::inverse(), MONOCLINIC, ORTHORHOMBIC, numeric::xyzMatrix< T >::rows(), setting_, numeric::square(), TETRAGONAL, TRICLINIC, TSG, and V_.

set_spacegroup()

void Spacegroup::set_spacegroup

(

std::string

name_in

)

References a_, alpha_, b_, beta_, c_, cc_, CUBIC, gamma_, get_symmops(), HEXAGONAL, MONOCLINIC, name_, ncopies_, ORTHORHOMBIC, erraser_util::remove(), setting_, symmops_, TETRAGONAL, TRICLINIC, utility_exit_with_message, and V_.

Referenced by Spacegroup().

setting()

SpacegroupSetting Spacegroup::setting ( ) const

inline

References setting_.

symmop()

core::kinematics::RT Spacegroup::symmop ( core::Size  i ) const

inline

References create_a3b_hbs::i, and symmops_.

symmops()

utility::vector1<core::kinematics::RT> const& Spacegroup::symmops ( ) const

inline

References symmops_.

volume()

core::Real Spacegroup::volume ( ) const

inline

References V_.

Member Data Documentation

a_

core::Real Spacegroup::a_

private

Referenced by A(), set_parameters(), set_spacegroup(), and Spacegroup().

alpha_

core::Real Spacegroup::alpha_

private

Referenced by alpha(), set_parameters(), set_spacegroup(), and Spacegroup().

b_

core::Real Spacegroup::b_

private

Referenced by B(), set_parameters(), set_spacegroup(), and Spacegroup().

beta_

core::Real Spacegroup::beta_

private

Referenced by beta(), set_parameters(), set_spacegroup(), and Spacegroup().

c2f_

numeric::xyzMatrix<core::Real> Spacegroup::c2f_

private

Referenced by c2f(), and set_parameters().

c_

core::Real Spacegroup::c_

private

Referenced by C(), set_parameters(), set_spacegroup(), and Spacegroup().

cc_

CheshireCell Spacegroup::cc_

private

Referenced by cheshire_cell(), and set_spacegroup().

f2c_

numeric::xyzMatrix<core::Real> Spacegroup::f2c_

private

Referenced by f2c(), and set_parameters().

gamma_

core::Real Spacegroup::gamma_

private

Referenced by gamma(), set_parameters(), set_spacegroup(), and Spacegroup().

name_

std::string Spacegroup::name_

private

Referenced by get_symmops(), pdbname(), set_spacegroup(), and Spacegroup().

ncopies_

core::Size Spacegroup::ncopies_

private

Referenced by set_spacegroup(), and Spacegroup().

setting_

SpacegroupSetting Spacegroup::setting_

private

Referenced by get_nrot_dofs(), get_trans_dofs(), minmult(), set_parameters(), set_spacegroup(), setting(), and Spacegroup().

symmops_

utility::vector1<core::kinematics::RT> Spacegroup::symmops_

private

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

V_

core::Real Spacegroup::V_

private

Referenced by set_parameters(), set_spacegroup(), Spacegroup(), and volume().

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

• src/apps/pilot/frank/spacegroup.hh