edtools.reflection_tool
Classes:
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A GUI frame for reflections grouping |
Functions:
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- 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
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
group_df
()lorentz_corr
(df)point_to_rotation_axis
(x, y, center, slope)read_cif
(f)save_file
(df)scaling_factor
(value, power)scaling_func
(value, power)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()