Clipper
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clipper::Coord_orth Class Reference

orthogonal (Angstrom) coordinates More...

#include <coords.h>

Inheritance diagram for clipper::Coord_orth:
clipper::Vec3<>

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 ftypex () const
 get x
const ftypey () const
 get y
const ftypez () 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)

Detailed Description

orthogonal (Angstrom) coordinates


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:
x1First coordinate.
x2Second coordinate.
x3Third coordinate.
lengthx3-new bond length in Angstroms.
anglex2-x3-new opening angle in Radians.
torsionx1-x2-x3-new torsion angle in Radians.

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


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:
cellThe 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().


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