|
| 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 More...
|
|
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 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...
|
|
| Vec3 () |
| null constructor
|
|
| Vec3 (const T &v0, const T &v1, const T &v2) |
| constructor: from individual values
|
|
| Vec3 (const Vec3< TT > &v) |
| constructor: copy/convert
|
|
bool | equals (const Vec3< T > &v, const T &tol) const |
| test equality
|
|
const T & | operator[] (const int &i) const |
| get element
|
|
T & | operator[] (const int &i) |
| set element
|
|
Vec3< T > | 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< T > & | operator+= (const Vec3< T > &v) |
| add another vector to this one
|
|
const Vec3< T > & | operator-= (const Vec3< T > &v) |
| subtract another vector from this one
|
|
orthogonal (Angstrom) coordinates
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. |