clipper::Coord_orth Class Reference

orthogonal (Angstrom) coordinates More...

#include <coords.h>

Inheritance diagram for clipper::Coord_orth:

List of all members.

Public Member Functions
	Coord_orth ()
	null constructor
	Coord_orth (const Vec3<> &v)
	constructor: copy/convert
	Coord_orth (const ftype &x, const ftype &y, const ftype &z)
	constructor: from x,y,z
	Coord_orth (const Coord_orth &x1, const Coord_orth &x2, const Coord_orth &x3, const ftype &length, const ftype &angle, const ftype &torsion)
	constructor: from 3 coords and bond length, angle, torsion
const ftype &	x () const
	get x
const ftype &	y () const
	get y
const ftype &	z () const
	get z
ftype	lengthsq () const
	return square of length of vector in Angstroms
Coord_frac	coord_frac (const Cell &cell) const
	orthogonal-fractional coordinate conversion
Coord_orth	transform (const RTop_orth &op) const
	return transformed coordinate
String	format () const
	return formatted String representation
Static Public Member Functions
static ftype	length (const Coord_orth &x1, const Coord_orth &x2)
	Return length of vector between two coord orths.
static ftype	angle (const Coord_orth &x1, const Coord_orth &x2, const Coord_orth &x3)
	Return angle between three coord orths.
static ftype	torsion (const Coord_orth &x1, const Coord_orth &x2, const Coord_orth &x3, const Coord_orth &x4)
	Return torsion between four coord orths.
Friends
Coord_orth	operator- (const Coord_orth &x1)
Coord_orth	operator+ (const Coord_orth &x1, const Coord_orth &x2)
Coord_orth	operator- (const Coord_orth &x1, const Coord_orth &x2)
Coord_orth	operator* (const ftype &s, const Coord_orth &x1)
Coord_orth	operator* (const RTop_orth &op, const Coord_orth &x1)

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Detailed Description

orthogonal (Angstrom) coordinates

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Constructor & Destructor Documentation

clipper::Coord_orth::Coord_orth	(	const Coord_orth &	x1,
		const Coord_orth &	x2,
		const Coord_orth &	x3,
		const ftype &	length,
		const ftype &	angle,
		const ftype &	torsion
	)

constructor: from 3 coords and bond length, angle, torsion

The coordinate is calculated which extends the sequence of coordinates x1, x2, x3 with the specified distance to x3, angle to x2,x3, and torsion to x1,x2,x3.

Parameters:

x1	First coordinate.
x2	Second coordinate.
x3	Third coordinate.
length	x3-new bond length in Angstroms.
angle	x2-x3-new opening angle in Radians.
torsion	x1-x2-x3-new torsion angle in Radians.

References clipper::Vec3<>::unit().

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Member Function Documentation

ftype clipper::Coord_orth::lengthsq

(

)

const [inline]

return square of length of vector in Angstroms

Returns:

The squared length in Angstroms squared

References x(), y(), and z().

Referenced by length(), clipper::AtomShapeFn::rho(), clipper::AtomShapeFn::rho_curv(), and clipper::AtomShapeFn::rho_grad().

Coord_frac clipper::Coord_orth::coord_frac

(

const Cell &

cell

)

const [inline]

orthogonal-fractional coordinate conversion

Parameters:

cell	The cell concerned

Returns:

The transformed coordinate.

References clipper::Cell::matrix_frac().

String clipper::Coord_orth::format

(

)

const

return formatted String representation

Returns:

The formatted text string

Reimplemented from clipper::Vec3<>.

References x(), y(), and z().

ftype clipper::Coord_orth::length	(	const Coord_orth &	x1,
		const Coord_orth &	x2
	)		[static]

Return length of vector between two coord orths.

Returns:

The bond length x1-x2 in Angstroms.

References lengthsq().

ftype clipper::Coord_orth::angle	(	const Coord_orth &	x1,
		const Coord_orth &	x2,
		const Coord_orth &	x3
	)		[static]

Return angle between three coord orths.

Returns:

The bond angle x1-x2-x3 in Radians.

References clipper::Vec3<>::unit().

ftype clipper::Coord_orth::torsion	(	const Coord_orth &	x1,
		const Coord_orth &	x2,
		const Coord_orth &	x3,
		const Coord_orth &	x4
	)		[static]

Return torsion between four coord orths.

Returns:

The bond torsion x1-x2-x3-x4 in Radians.

References clipper::Vec3<>::unit().

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

• coords.h
• coords.cpp