3.5.17. horton/grid/uniform.h – Uniform 3D grids¶

class UniformGrid¶

Public Functions

UniformGrid(double *_origin, double *_grid_rvecs, long *_shape, long *_pbc)¶

Cell *get_cell()¶

Cell *get_grid_cell()¶

void set_ranges_rcut(double *center, double rcut, long *ranges_begin, long *ranges_end)¶

double dist_grid_point(double *center, long *i)¶

void delta_grid_point(double *center, long *i)¶

double *get_pointer(double *array, long *i)¶

Public Members

double origin[3]¶

double grid_rvecs[9]¶

long shape[3]¶

long pbc[3]¶

class UniformGridWindow¶

Public Functions

UniformGridWindow(UniformGrid *ugrid, long *_begin, long *_end)¶

double *get_pointer(double *array, long *j)¶

void extend(double *cell, double *local)¶

void wrap(double *local, double *cell)¶

Public Members

long begin[3]¶

long end[3]¶

Private Members

UniformGrid *ugrid¶

class Range3Iterator¶

Public Functions

Range3Iterator(const long *ranges_begin, const long *ranges_end, const long *shape)¶

long get_npoint() const¶

void set_point(long ipoint, long *i, long *iwrap)¶

Private Members

const long *ranges_begin¶

const long *ranges_end¶

const long *shape¶

long loop_shape[3]¶

long npoint¶

class Block3Iterator¶

Public Functions

Block3Iterator(const long *begin, const long *end, const long *shape)¶

long get_nblock() const¶

void copy_block_begin(long *output)¶

void copy_block_end(long *output)¶

void set_block(long iblock, long *b)¶

void set_cube_ranges(long *b, long *cube_begin, long *cube_end)¶

void translate(long *b, long *jwrap, long *j)¶

Private Members

const long *begin¶

const long *end¶

const long *shape¶

long block_begin[3]¶

long block_end[3]¶

long block_shape[3]¶

long nblock¶

class Cube3Iterator¶

Public Functions

Cube3Iterator(const long *begin, const long *end)¶

long get_npoint() const¶

void set_point(long ipoint, long *j)¶

Private Members

const long *begin¶

const long *end¶

long shape[3]¶

long npoint¶