Wigner-Seitz construction for a 3D lattice (2D lattice may be handled with orthogonal 3rd direction)
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#include <WignerSeitz.h>
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| WignerSeitz (const matrix3<> &R) |
| | Construct Wigner-Seitz cell given lattice vectors.
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vector3 | restrict (const vector3<> &x) const |
| | Find the point within the Wigner-Seitz cell equivalent to x (lattice coordinates)
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vector3< int > | restrict (const vector3< int > &iv, const vector3< int > &S, const vector3<> &invS) const |
| | Find the point within the Wigner-Seitz cell equivalent to iv (mesh coordinates with sample count S)
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| double | boundaryDistance (const vector3<> &x, int iDir=-1) const |
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| bool | onBoundary (const vector3<> &x, int iDir=-1) const |
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| double | inRadius (int iDir=-1) const |
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| double | circumRadius (int iDir=-1) const |
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std::vector< vector3< int > > | getNeighbours (vector3< bool > isTruncated) const |
| | Get list of neighbouring lattice vectors (along non-truncated directions) that share faces with origin.
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void | writeWireframePlot (const char *filename) const |
| | Write a wireframe plot to file (for gnuplot)
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void | writeWireframeDX (const char *filename) const |
| | Write a wireframe plot for Data Explorer (.dx)
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void | checkGraph () const |
| | Check if the data structure is valid (all links are reciprocated etc.)
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void | writeGraph (FILE *fp=stdout) const |
| | Output vertex, edge and face connectivity info:
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static bool | isOrthogonal (const vector3<> &, const vector3<> &) |
| | Check whether lattice vectors are orthogonal (within relative tolerance geomRelTol)
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static const double | geomRelTol |
| | relative tolerance for orthogonality and volume checks
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Wigner-Seitz construction for a 3D lattice (2D lattice may be handled with orthogonal 3rd direction)
| double WignerSeitz::boundaryDistance |
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const vector3<> & |
x, |
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int |
iDir = -1 |
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inline |
Find the smallest distance of a point inside the Wigner-Seitz cell from its surface Returns 0 if the point is outside the Wigner-Seitz cell Ignore direction iDir to obtain 2D behavior, if iDir >= 0
| double WignerSeitz::circumRadius |
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int |
iDir = -1 | ) |
const |
Radius of smallest sphere centered at origin that contains the Wigner-Seitz cell Ignore direction iDir to obtain 2D behavior, if iDir >= 0
| double WignerSeitz::inRadius |
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int |
iDir = -1 | ) |
const |
Radius of largest sphere centered at origin contained within the Wigner-Seitz cell Ignore direction iDir to obtain 2D behavior, if iDir >= 0
| bool WignerSeitz::onBoundary |
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const vector3<> & |
x, |
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int |
iDir = -1 |
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inline |
Return true if point is on th eboundray of the Wigner-Seitz cell Ignore direction iDir to obtain 2D behavior, if iDir >= 0
The documentation for this class was generated from the following file:
