Clipper
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fractional (cell) coordinates More...
#include <coords.h>
Public Member Functions | |
ftype | lengthsq (const Cell &cell) const |
return square of length of vector in Angstroms More... | |
Coord_orth | coord_orth (const Cell &cell) const |
fractional-orthogonal coordinate conversion More... | |
Coord_map | coord_map (const Grid &g) const |
fractional-grid coordinate conversion More... | |
Coord_grid | coord_grid (const Grid &g) const |
fractional-grid coordinate conversion More... | |
Coord_frac | transform (const RTop_frac &op) const |
return transformed coordinate | |
Coord_frac | lattice_copy_zero () const |
return lattice copy nearest origin | |
Coord_frac | lattice_copy_unit () const |
return lattice copy in unit box (0...1,0...1,0...1) | |
Coord_frac | lattice_copy_near (const Coord_frac &n) const |
return lattice copy near the specified coordinate | |
Coord_frac | symmetry_copy_near (const Spacegroup &spgr, const Cell &cell, const Coord_frac &n) const |
return symmetry copy near the specified 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 | |
Friends | |
Coord_frac | operator- (const Coord_frac &u1) |
Coord_frac | operator+ (const Coord_frac &u1, const Coord_frac &u2) |
Coord_frac | operator- (const Coord_frac &u1, const Coord_frac &u2) |
Coord_frac | operator* (const ftype &s, const Coord_frac &u1) |
Coord_frac | operator* (const RTop_frac &op, const Coord_frac &x1) |
Additional Inherited Members | |
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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. | |
fractional (cell) coordinates
return square of length of vector in Angstroms
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inline |
fractional-orthogonal coordinate conversion
cell | The cell concerned |
fractional-grid coordinate conversion
g | The grid concerned |
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inline |
fractional-grid coordinate conversion
g | The grid concerned |
String clipper::Coord_frac::format | ( | ) | const |
return formatted String representation