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of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions USE back_to_back_exp returns the value of a back to back exponential peakshape function: If x < 0: f = (0.5 * alpha * beta / (alpha + beta)) * exp(alfa

hkl_gen_sxtal computes all allowed reflections between two values of sin(theta) / lambda, given a space group and a unit cell. function call r = hkl_gen_sxtal ( cell : dict , spg : dict , stlmin : float , stlmax ... dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can be generated with the function set_crystal_cell ...

of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions USE get_h_info returns information about a particular reflection. Information consists of four numbers. The first three specifies if the reflection ... index. Shape = 3 + n, where n is the number of propagation vectors. spg dict Space group. It must be a dictionary of type spg_type or ...

get_maxnumref returns un upper limit of the expected maximum number of reflections up to sintlmax for a volume volcell of the primitive cell. function call r = get_maxnumref ( sintlmax : float , volcell :

PyCrysFML08 Functions srefl_type is an extension of refl_type , used for refinements. Key Value Description a float Real part of the structure factor. b float Imaginary part of the structure factor. fc float Calculated

used to store a list of reflections. Key Value Description nref int Number of reflections of the list. ref list [ dict [ refl_type ]]; len= nref Reflections. Every element of the list must be a dictionary

of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions refl_type is the base class for describing a reflection. Extensions of this class are: srefl_type and mrefl _type . Key Value Description h ndarray;

Functions USE h_uni computes unique reflections between two values of sin(theta) / lambda, given a space group and a unit cell. function call r = h_uni ( cell : dict , spg : dict , friedel : bool , vmin : float ... dict Unit cell. It must be a dictionary of type cell_g_type or cell_gls_type . It can be generated with the function set_crystal_cell . ...

of PyCrysFML08 Dictionaries List of PyCrysFML08 Functions USE h_s computes sin(theta) / lambda for a given reflection. function call r = h_s ( h : ndarray , cell : dict , kwargs : dict ) Variable Type ... integer index. The integer form must be used with optional arguments. cell dict Unit cell. It must be a dictionary of type cell_g_type or ...

index. Shape = 3 + n, where n is the number of propagation vectors. group dict Space group. It must be a dictionary of type spg_type or superspacegroup_type . It can be generated with the function set_spacegroup