Clipper
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orthogonal (Angstrom) coordinates More...
#include <coords.h>
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) |
orthogonal (Angstrom) coordinates
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.
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().
ftype clipper::Coord_orth::lengthsq | ( | ) | const [inline] |
return square of length of vector in Angstroms
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
cell | The cell concerned |
References clipper::Cell::matrix_frac().
String clipper::Coord_orth::format | ( | ) | const |
return formatted String representation
Reimplemented from clipper::Vec3<>.
ftype clipper::Coord_orth::length | ( | const Coord_orth & | x1, |
const Coord_orth & | x2 | ||
) | [static] |
Return length of vector between two coord orths.
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.
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.
References clipper::Vec3<>::unit().