Core Distopia Functions
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template<typename T>
void CalcBondsOrtho(const T *coords0, const T *coords1, const T *box, std::size_t n, T *out) Calculates the distance between two sets of points in two contiguous arrays under orthorhombic periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords0 – array of coordinates
coords1 – array of coordinates
box – the bounding box of the simulation
n – the number of distances to calculate
out – result array into which the distances are returned
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template<typename T>
void CalcBondsNoBox(const T *coords0, const T *coords1, std::size_t n, T *out) Calculates the distance between two sets of points in two contiguous arrays without periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords0 – array of coordinates
coords1 – array of coordinates
n – the number of distances to calculate
out – result array into which the distances are returned
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template<typename T>
void CalcBondsIdxOrtho(const T *coords, const std::size_t *idxs, const T *box, std::size_t n, T *out) Calculates the distance between sets of two points in a single array indexed by the idxs parameter under orthorhombic periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords – array of coordinates
idxs – the indicies of the distances to calculate
box – the bounding box of the simulation
n – the number of distances to calculate
out – result array into which the distances are returned
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template<typename T>
void CalcBondsIdxNoBox(const T *coords, const std::size_t *idxs, std::size_t n, T *out) Calculates the distance between sets of two points in a single array indexed by the idxs parameter without periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords – array of coordinates
idxs – the indicies of the distances to calculate
n – the number of distances to calculate
out – result array into which the distances are returned
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template<typename T>
void CalcAnglesOrtho(const T *coords0, const T *coords1, const T *coords2, const T *box, std::size_t n, T *out) Calculates the angle between three sets of points in three contiguous arrays under orthorhombic periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords0 – array of coordinates
coords1 – array of coordinates
coords2 – array of coordinates
box – the bounding box of the simulation
n – the number of angles to calculate
out – result array into which the angles are returned
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template<typename T>
void CalcAnglesNoBox(const T *coords0, const T *coords1, const T *coords2, std::size_t n, T *out) Calculates the angle between three sets of points in three contiguous arrays without periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords0 – array of coordinates
coords1 – array of coordinates
coords2 – array of coordinates
n – the number of angles to calculate
out – result array into which the angles are returned
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template<typename T>
void CalcAnglesIdxOrtho(const T *coords, const std::size_t *idxs, const T *box, std::size_t n, T *out) Calculates the angles between sets of three points in a single array indexed by the idxs parameter under orthorhombic periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords – array of coordinates
idxs – the indicies of the angles to calculate
box – the bounding box of the simulation
n – the number of angles to calculate
out – result array into which the angles are returned
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template<typename T>
void CalcAnglesIdxNoBox(const T *coords, const std::size_t *idxs, std::size_t n, T *out) Calculates the angles between sets of three points in a single array indexed by the idxs parameter without periodic boundary conditions.
- Template Parameters
T – the type of the coordinates (float or double)
- Parameters
coords – array of coordinates
idxs – the indicies of the angles to calculate
n – the number of angles to calculate
out – result array into which the angles are returned