Clipper
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orthogonal (Angstrom) coordinates More...
#include <coords.h>
Public Member Functions | |
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 More... | |
ftype | lengthsq () const |
return square of length of vector in Angstroms More... | |
Coord_frac | coord_frac (const Cell &cell) const |
orthogonal-fractional coordinate conversion More... | |
Coord_orth | transform (const RTop_orth &op) const |
return transformed coordinate | |
String | format () const |
return formatted String representation More... | |
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Vec3 () | |
null constructor | |
Vec3 (const ftype &v0, const ftype &v1, const ftype &v2) | |
constructor: from individual values | |
Vec3 (const Vec3< TT > &v) | |
constructor: copy/convert | |
bool | equals (const Vec3< ftype > &v, const ftype &tol) const |
test equality | |
const ftype & | operator[] (const int &i) const |
get element | |
ftype & | operator[] (const int &i) |
set element | |
Vec3< ftype > | unit () const |
return unit vector with same direction as this vector | |
bool | is_null () const |
test for null vector | |
String | format () const |
return formatted String representation | |
const Vec3< ftype > & | operator+= (const Vec3< ftype > &v) |
add another vector to this one | |
const Vec3< ftype > & | operator-= (const Vec3< ftype > &v) |
subtract another vector from this one | |
Static Public Member Functions | |
static ftype | length (const Coord_orth &x1, const Coord_orth &x2) |
Return length of vector between two coord orths. More... | |
static ftype | angle (const Coord_orth &x1, const Coord_orth &x2, const Coord_orth &x3) |
Return angle between three coord orths. More... | |
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. More... | |
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static Vec3< ftype > | zero () |
return zero vector | |
static Vec3< ftype > | null () |
return null vector (only valid for floating point types) | |
static ftype | dot (const Vec3< ftype > &v1, const Vec3< ftype > &v2) |
Vector dot product (equivalent to *) | |
static Vec3< ftype > | cross (const Vec3< ftype > &v1, const Vec3< ftype > &v2) |
Vector cross product. | |
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. |
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inline |
return square of length of vector in Angstroms
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inline |
orthogonal-fractional coordinate conversion
cell | The cell concerned |
String clipper::Coord_orth::format | ( | ) | const |
return formatted String representation
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static |
Return length of vector between two coord orths.
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static |
Return angle between three coord orths.
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static |
Return torsion between four coord orths.