@@ -20,15 +20,13 @@ You can do this in one of the following four ways:
2020 # Option 2: From a z-scan file
2121 args = Namespace(z_scan_file = " zscan.xy" )
2222 # Option 3: Using sample mass density
23- args = Namespace(theoretical_from_density = " ZrO2,17.45,1.2" )
24- # Option 4: Using packing fraction
25- args = Namespace(theoretical_from_packing = " ZrO2,17.45,0.3" )
23+ args = Namespace(sample_composition = " ZrO2" , sample_mass_density = " 17.45" , diameter = " 1.2" )
2624 # Set and view the computed mu*D value
2725 args = set_mud(args)
2826 print (args.mud)
2927
3028
31- 2 . Next, we load the input files for correction using ``set_input_lists(args) ``:
29+ 1 . Next, we load the input files for correction using ``set_input_lists(args) ``:
3230
3331.. code-block :: python
3432
@@ -59,24 +57,13 @@ If no output directory is specified, it defaults to the current working director
5957 # Option 1: Specify wavelength directly
6058 args = Namespace(wavelength = 0.7 )
6159 # Option 2: Use a valid anode type
62- args = Namespace(anode_type = " Mo" )
60+ args = Namespace(wavelength = " Mo" )
6361 args = set_wavelength(args)
6462
6563 Note that you should specify either a wavelength or an anode type, not both, to avoid conflicts.
6664If you provide an anode type, the corresponding wavelength will be retrieved from global parameters.
6765You may use ``labpdfproc --help `` to view a list of valid anode types.
6866If neither is given, it's only acceptable if the input diffraction data is already on a two-theta grid.
69- To simplify workflows and avoid re-entering it every time,
70- we recommend saving the wavelength or anode type to a diffpy config file. For example:
71-
72- .. code-block :: python
73-
74- from pathlib import Path
75- import json
76- home_dir = Path.home()
77- wavelength_data = {" wavelength" : 0.3 }
78- with open (home_dir / " diffpyconfig.json" , " w" ) as f:
79- json.dump(wavelength_data, f)
8067
8168To set the x-axis type (xtype) for your diffraction data:
8269
@@ -88,7 +75,7 @@ To set the x-axis type (xtype) for your diffraction data:
8875 This sets the xtype to ``tth ``. Other valid options including ``q `` and ``d `` spacing.
8976
9077
91- 5 . Finally, we load user metadata, user information, and package information into ``args ``.
78+ 1 . Finally, we load user metadata, user information, and package information into ``args ``.
9279To load metadata, pass key-value pairs as a list:
9380
9481.. code-block :: python
@@ -137,3 +124,19 @@ Using the function ``load_metadata(args, filepath)``
137124requires both the ``argument.Namespace `` and the current input file path.
138125For more details about working with diffraction objects and how they are written to output files, see
139126https://www.diffpy.org/diffpy.utils/examples/diffraction_objects_example.html.
127+
128+
129+ Creating ``diffpyconfig.json `` file
130+ -----------------------------------
131+
132+ To simplify workflows and avoid re-entering it every time,
133+ we recommend saving the wavelength or anode type to a diffpy config file. For example,
134+
135+ .. code-block :: python
136+
137+ from pathlib import Path
138+ import json
139+ home_dir = Path.home()
140+ wavelength_data = {" wavelength" : 0.3 }
141+ with open (home_dir / " diffpyconfig.json" , " w" ) as f:
142+ json.dump(wavelength_data, f)
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