edtools.reflection_tool

Classes:

GroupReflectionsGUI(parent)

A GUI frame for reflections grouping

Functions:

main()

class edtools.reflection_tool.GroupReflectionsGUI(parent)

Bases: Labelframe

A GUI frame for reflections grouping

Methods:

__init__(parent)	Construct a Ttk Labelframe with parent master.
calc_structure_factors(structures[, dmin, ...])	Wrapper around f_calc_structure_factors() Takes a structure object in which there is only one strcture
check_I_frame_seq()
corr_prec()
exti_corr(value, power, param)
exti_corr_der(value, power, param)
f_calc_structure_factors(structure, **kwargs)	Takes cctbx structure and returns f_calc miller array Takes an optional options dictionary with keys: input: **kwargs: 'd_min': minimum d-spacing for structure factor calculation 'algorithm': which algorithm to use ('direct', 'fft', 'automatic') structure: <cctbx.xray.structure.structure object> output: f_calc: <cctbx.miller.array object> with calculated structure factors in the f_calc.data() function
gen_fcalc()
group_df()
init_vars()
lorentz_corr(df)
open_file()
point_to_rotation_axis(x, y, center, slope)
read_cif(f)
remove_reflection()
save_file(df)
save_grouped()
scaling_factor(value, power)
scaling_func(value, power)
split_grouped()
transform_integrated()
validate(action, index, value_if_allowed, ...)
validate_range(action, index, ...)

__init__(parent)

Construct a Ttk Labelframe with parent master.

STANDARD OPTIONS

class, cursor, style, takefocus

WIDGET-SPECIFIC OPTIONS

labelanchor, text, underline, padding, labelwidget, width, height

calc_structure_factors(structures, dmin=1.0, table='electron', prefix='', verbose=True, **kwargs)

Wrapper around f_calc_structure_factors() Takes a structure object in which there is only one strcture

dmin can be a dataframe and it will take the minimum dspacing (as specified by col ‘d’) or a float if combine is specified, function will return a dataframe combined with the given one, otherwise a dictionary of dataframes

prefix is a prefix for the default names fcalc/phases to identify different structures

check_I_frame_seq()

corr_prec()

exti_corr(value, power, param)

exti_corr_der(value, power, param)

f_calc_structure_factors(structure, **kwargs)

Takes cctbx structure and returns f_calc miller array Takes an optional options dictionary with keys: input:

**kwargs:

‘d_min’: minimum d-spacing for structure factor calculation ‘algorithm’: which algorithm to use (‘direct’, ‘fft’, ‘automatic’)

structure: <cctbx.xray.structure.structure object>

output:

f_calc: <cctbx.miller.array object> with calculated structure factors

in the f_calc.data() function

gen_fcalc()

group_df()

init_vars()

lorentz_corr(df)

open_file()

point_to_rotation_axis(x, y, center, slope)

read_cif(f)

remove_reflection()

save_file(df)

save_grouped()

scaling_factor(value, power)

scaling_func(value, power)

split_grouped()

transform_integrated()

validate(action, index, value_if_allowed, prior_value, text, validation_type, trigger_type, widget_name)

validate_range(action, index, value_if_allowed, prior_value, text, validation_type, trigger_type, widget_name)

edtools.reflection_tool.main()