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of the sample orientation - interactive adjustment of a series of individual parameters (offsets, cell parameters, propagation vector components, minimum d-spacing and wavelength range). - integration

nat Labels of atoms in the unit cell. moment ndarray ; dtype= float32 , shape= nat Atomic moment of every atom of the unit cell. nat int Number of atoms in the unit cell. ndist int Number of distinct distances ... PyCrysFML08 Functions atm_cell_type is mostly used for distance-angle and bond-valence calculations. It holds the position and ...

r[2]: dict , the unit cell, a dictionary of type cell_g_type . r[3]: dict , the symmetry group, a dictionary of type spg_type or superspace_type . r[4]: dict , the atoms of the unit cell, a dictionary of type

Dictionaries List of PyCrysFML08 Functions cell_g_type is an extension of cell_type . It describes the crystal unit cell. It can be created with function set_ crystal_cell . Key Value Description bl_m ndarray ... shape= 3 Reciprocal cell angles: alpha*, beta* and gamma* rcell ndarray ; dtype= float32 , shape= 3 Reciprocal cell dimensions: a*,b*,c* ...

Functions cell_type is the base class for the different cell types used by CrysFML: cell_g_type , cell_ls_type, cell_gls_type. Key Value Description ang ndarray ; dtype= float32 , shape= 3 Cell angles: alpha ... alpha, beta and gamma cell ndarray ; dtype= float32 , shape= 3 Cell dimensions: a,b,c sang ndarray ; dtype= float32 , shape= 3 Standard ...

PyCrysFML08 Dictionaries List of PyCrysFML08 Functions cell_gls_type is an extension of cell_g_type . It can be created with function set_ crystal_cell . Key Value Description lcell ndarray ; dtype= int32

Reference Home List of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions cell_ls_type is an extension of cell_type . Key Value Description lcell ndarray ; dtype= int32 , shape= 3 Codes for refining

the conventional cell are: in monoclinic lattices, the twofold axes is along b and the final cell is right-handed with a <= c and beta >= 90 degrees. function call r = get_conventional_cell ( twofold : dict ... List of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions Use get_conventional_cell computes the conventional cell from the ...

change_setting_cell is used for change the setting of a given cell. function call r = change_setting_cell ( cell : dict , sett : ndarray | str , kwargs : dict ) Variable Type Description cell dict The unit ... unit cell to which apply the setting change. It must be a dictionary of type cell_g_type or cell_gls_type . It can be generated with the ...

get_betas_from_biso ( biso : float , cell : dict ) Variable Type Description biso float B_iso parameter cell dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can be generated ... generated with the function set_crystal_cell . r tuple The tuple returned by the function. r[0] : int , error code. If non-zero, an error ...