numeric::geometry::hashing::xyzStripeHash Class Reference

#include <xyzStripeHash.hh>

Classes
struct	const_iterator
struct	iter_base
struct	ushort2

Public Types
typedef unsigned short	ushort
typedef numeric::xyzVector< float >	Vec
Public Types inherited from utility::pointer::ReferenceCount
typedef platform::Size	Size
typedef platform::Size	size_type

Public Member Functions
	xyzStripeHash (float grid_size=0.0, utility::vector1< Ball > const &balls=utility::vector1< Ball >())
void	init (utility::vector1< Ball > const &balls)
virtual	~xyzStripeHash ()
const_iterator	begin () const
const_iterator	end () const
bool	sanity_check () const
int	nbcount (Vec const &v_in) const
int	nbcount_raw (Vec const &v) const
bool	clash (Vec const &v_in) const
bool	clash_not_resid (Vec const &v_in, int resid) const
bool	clash_raw (Vec const &v) const
void	fill_pairs (Vec const &v, int const &ir, utility::vector1< std::pair< int, int > > &pairs, float maxd2=0.0) const
template<typename V >
void	visit (Vec const &v_in, V &visitor) const
template<typename V >
void	visit_lax (Vec const &v_in, float const vr, V &visitor) const
Ball const *	grid_atoms () const
ushort2 const *	grid_stripe () const
int	natom () const
int	xdim () const
int	ydim () const
int	zdim () const
float	grid_size () const
float	grid_size2 () const
numeric::xyzVector< float > const &	translation () const
Public Member Functions inherited from utility::pointer::ReferenceCount
void	ctor ()
virtual	~ReferenceCount ()
	Destructor. More...
Size	ref_count () const
	Reference count. More...

Private Member Functions
short	short_min (short const a, short const b)
short	short_max (short const a, short const b)
short	ushort_min (unsigned short const a, unsigned short const b)
short	ushort_max (unsigned short const a, unsigned short const b)

Private Attributes
float	grid_size_
float	grid_size2_
int	natom_
Ball const *	grid_atoms_
ushort2 const *	grid_stripe_
int	xdim_
int	ydim_
int	zdim_
float	xmx_
float	ymx_
float	zmx_
numeric::xyzVector< float >	translation_

Additional Inherited Members
Protected Member Functions inherited from utility::pointer::ReferenceCount
	ReferenceCount ()
	Default constructor. More...
	ReferenceCount (ReferenceCount const &)
	Copy constructor. More...
ReferenceCount &	operator= (ReferenceCount const &)
	Copy assignment. More...

Member Typedef Documentation

typedef unsigned short numeric::geometry::hashing::xyzStripeHash::ushort

typedef numeric::xyzVector<float> numeric::geometry::hashing::xyzStripeHash::Vec

Constructor & Destructor Documentation

numeric::geometry::hashing::xyzStripeHash::xyzStripeHash	(	float	grid_size = 0.0,
		utility::vector1< Ball > const &	balls = utility::vector1<Ball>()
	)

References init().

virtual numeric::geometry::hashing::xyzStripeHash::~xyzStripeHash ( )

inlinevirtual

References grid_atoms_, and grid_stripe_.

Member Function Documentation

const_iterator numeric::geometry::hashing::xyzStripeHash::begin ( ) const

inline

References grid_atoms_.

bool numeric::geometry::hashing::xyzStripeHash::clash

(

Vec const &

v_in

)

const

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), translation_, numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

bool numeric::geometry::hashing::xyzStripeHash::clash_not_resid	(	Vec const &	v_in,
		int	resid
	)		const

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), numeric::geometry::hashing::Ball::resid_, translation_, numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

bool numeric::geometry::hashing::xyzStripeHash::clash_raw

(

Vec const &

v

)

const

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

const_iterator numeric::geometry::hashing::xyzStripeHash::end ( ) const

inline

References grid_atoms_, and natom_.

void numeric::geometry::hashing::xyzStripeHash::fill_pairs	(	Vec const &	v,
		int const &	ir,
		utility::vector1< std::pair< int, int > > &	pairs,
		float	maxd2 = 0.0
	)		const

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), numeric::geometry::hashing::Ball::resid_, translation_, numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

Ball const* numeric::geometry::hashing::xyzStripeHash::grid_atoms ( ) const

inline

References grid_atoms_.

float numeric::geometry::hashing::xyzStripeHash::grid_size ( ) const

inline

References grid_size_.

float numeric::geometry::hashing::xyzStripeHash::grid_size2 ( ) const

inline

References grid_size2_.

ushort2 const* numeric::geometry::hashing::xyzStripeHash::grid_stripe ( ) const

inline

References grid_stripe_.

void numeric::geometry::hashing::xyzStripeHash::init

(

utility::vector1< Ball > const &

balls

)

References numeric::geometry::hashing::Ball::atomno_, utility::io::oc::cout, grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), natom_, basic::options::OptionKeys::cluster::radius, numeric::geometry::hashing::Ball::radius(), numeric::geometry::hashing::Ball::resid_, translation_, utility_exit_with_message, numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

Referenced by xyzStripeHash().

int numeric::geometry::hashing::xyzStripeHash::natom ( ) const

inline

References natom_.

int numeric::geometry::hashing::xyzStripeHash::nbcount

(

Vec const &

v_in

)

const

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), translation_, numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

int numeric::geometry::hashing::xyzStripeHash::nbcount_raw

(

Vec const &

v

)

const

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), numeric::geometry::hashing::Ball::x(), numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::Ball::y(), numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::geometry::hashing::Ball::z(), numeric::xyzVector< typename >::z(), zdim_, and zmx_.

bool numeric::geometry::hashing::xyzStripeHash::sanity_check

(

)

const

References grid_atoms_, grid_size_, grid_stripe_, utility_exit_with_message, numeric::geometry::hashing::xyzStripeHash::ushort2::x, xdim_, numeric::geometry::hashing::xyzStripeHash::ushort2::y, ydim_, and zdim_.

short numeric::geometry::hashing::xyzStripeHash::short_max ( short const  a, short const  b  )

inlineprivate

short numeric::geometry::hashing::xyzStripeHash::short_min ( short const  a, short const  b  )

inlineprivate

numeric::xyzVector<float> const& numeric::geometry::hashing::xyzStripeHash::translation ( ) const

inline

References translation_.

short numeric::geometry::hashing::xyzStripeHash::ushort_max ( unsigned short const  a, unsigned short const  b  )

inlineprivate

short numeric::geometry::hashing::xyzStripeHash::ushort_min ( unsigned short const  a, unsigned short const  b  )

inlineprivate

template<typename V >

void numeric::geometry::hashing::xyzStripeHash::visit ( Vec const &  v_in, V &  visitor  ) const

inline

References grid_atoms_, grid_size2_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), translation_, numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::xyzVector< typename >::z(), zdim_, and zmx_.

template<typename V >

void numeric::geometry::hashing::xyzStripeHash::visit_lax ( Vec const &  v_in, float const  vr, V &  visitor  ) const

inline

References grid_atoms_, grid_size_, grid_stripe_, numeric::max(), numeric::min(), numeric::geometry::hashing::Ball::radius(), translation_, numeric::geometry::hashing::xyzStripeHash::ushort2::x, numeric::xyzVector< typename >::x(), xdim_, xmx_, numeric::geometry::hashing::xyzStripeHash::ushort2::y, numeric::xyzVector< typename >::y(), ydim_, ymx_, numeric::xyzVector< typename >::z(), zdim_, and zmx_.

int numeric::geometry::hashing::xyzStripeHash::xdim ( ) const

inline

References xdim_.

int numeric::geometry::hashing::xyzStripeHash::ydim ( ) const

inline

References ydim_.

int numeric::geometry::hashing::xyzStripeHash::zdim ( ) const

inline

References zdim_.

Member Data Documentation

Ball const* numeric::geometry::hashing::xyzStripeHash::grid_atoms_

private

Referenced by begin(), clash(), clash_not_resid(), clash_raw(), end(), fill_pairs(), grid_atoms(), init(), nbcount(), nbcount_raw(), sanity_check(), visit(), visit_lax(), and ~xyzStripeHash().

float numeric::geometry::hashing::xyzStripeHash::grid_size2_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), grid_size2(), init(), nbcount(), nbcount_raw(), and visit().

float numeric::geometry::hashing::xyzStripeHash::grid_size_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), grid_size(), init(), nbcount(), nbcount_raw(), sanity_check(), visit(), and visit_lax().

ushort2 const* numeric::geometry::hashing::xyzStripeHash::grid_stripe_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), grid_stripe(), init(), nbcount(), nbcount_raw(), sanity_check(), visit(), visit_lax(), and ~xyzStripeHash().

int numeric::geometry::hashing::xyzStripeHash::natom_

private

Referenced by end(), init(), and natom().

numeric::xyzVector<float> numeric::geometry::hashing::xyzStripeHash::translation_

private

Referenced by clash(), clash_not_resid(), fill_pairs(), init(), nbcount(), translation(), visit(), and visit_lax().

int numeric::geometry::hashing::xyzStripeHash::xdim_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), init(), nbcount(), nbcount_raw(), sanity_check(), visit(), visit_lax(), and xdim().

float numeric::geometry::hashing::xyzStripeHash::xmx_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), init(), nbcount(), nbcount_raw(), visit(), and visit_lax().

int numeric::geometry::hashing::xyzStripeHash::ydim_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), init(), nbcount(), nbcount_raw(), sanity_check(), visit(), visit_lax(), and ydim().

float numeric::geometry::hashing::xyzStripeHash::ymx_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), init(), nbcount(), nbcount_raw(), visit(), and visit_lax().

int numeric::geometry::hashing::xyzStripeHash::zdim_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), init(), nbcount(), nbcount_raw(), sanity_check(), visit(), visit_lax(), and zdim().

float numeric::geometry::hashing::xyzStripeHash::zmx_

private

Referenced by clash(), clash_not_resid(), clash_raw(), fill_pairs(), init(), nbcount(), nbcount_raw(), visit(), and visit_lax().

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

• src/numeric/geometry/hashing/xyzStripeHash.hh
• src/numeric/geometry/hashing/xyzStripeHash.cc