xrdPlanner 1.0.3

A tool to project X-ray diffraction cones on a detector screen at different geometries (tilt, rotation, offset) and X-ray energies.

xrdPlanner

A tool to project X-ray diffraction cones on a detector screen at different geometries (tilt, rotation, offset) and X-ray energies

• Main application is to visualize the maximum achievable resolution at a given geometry.
• Is able to project diffraction cones for standard samples or directly from cif files.
• Can turn out valuable when planning beamtimes at synchrotron facilities (e.g. DanMAX).
• Helps in deciding on the geometry of an experiment.
• The math used is not meant to bring people to the moon but to provide a quick and simple preview.
• The module building code is designed for Dectris PILATUS3 / EIGER2 or SACLA MPCCD Detectors (central hole geometry) but one-module systems like the Bruker Photon II and Rayonix MX-HS are possible as well.
• It uses python3, numpy, pyqt6, pyqtgraph, pyFAI and Dans_Diffraction.

Short how-to:

• pip install xrdPlanner.
• Type xrdPlanner in a terminal and hit enter.
• Choose a detector and a model from the Detector menu.
• Pick a reference from the Reference menu to plot its contours (pyFAI).
• Drop a .cif file onto the window to draw its contours (Dans_Diffraction), click a contour to get a hkl tooltip.
• Use the units from the Units menu you are the most comfortable with.
• Hover over the grey line at the top to show the sliders. Click it to make it stay open.
• Drag the sliders to change energy and geometry.

Customisation:

• Edit the settings.json file and the detector_db.json files.
• Use Settings -> Edit Settings or Edit Detector db.
• A click on Apply Changes lets you see the difference.
• geo determines the startup defaults.
• plo customises the general layout and visuals.
• lmt sets the limiting values of the geometry/energy sliders.
• Add all the missing detectors to the detector_db.json.
• Check the Settings file documentation at the bottom of this page for details.

Known Bugs:

• Overwriting defaults while in darkmode requires a reset to go back to light mode.

Update 1.0.3:

Sometimes I might change the name of a parameter and you will get a warning message upon startup looking something like this: WARNING: "conic_ref_min_int" is not a valid key! Either that key is no longer in use or its name got changed and is now reset to the default value. The settings file is updated and the warning should no longer appear after restart. Apart from this, your edited settings file will not be altered after updating.

Changed the name of the following parameters:

• conic_ref_min_int -> conic_ref_cif_int
• conic_ref_irel_lw_min -> conic_ref_cif_lw_min
• conic_ref_use_irel -> conic_ref_cif_irel

Added a new key:

• conic_ref_cif_kev: this key sets the energy at which Dans_Dffraction calculates the intensities from a cif, increasing the value allows for higher resolution reference conics. However, the calculation will get slower.

Latest updates:

• 2023-07-14 Update: Added a key plo.conic_ref_cif_kev to edit the energy for the cif intensity calculation.
• 2023-07-14 Bugfix: Fixed a bug in the calculation of the conics, sections close to 90 deg. would sometimes not be drawn.
• 2023-06-30 Update: Reference hkl intensity determines linewidth (irel).
• 2023-06-30 Bugfix: Reference lines stay after settings reload.
• 2023-06-23 Bugfix: Fixed several bugs with regard to the reloading of the settings file.
• 2023-06-21 Update: Settings files accessible from menu, changes can be applied on the fly.
• 2023-06-14 Update: Big speed update.
• 2023-06-01 Update: countourpy was dropped, the conics are now calculated directly instead of being evaluated on a grid.
• 2023-05-25 Update: Dans_Diffraction is used in favour of gemmi as it allows the direct calculation of intensities from the cif.
• 2023-04-26 Update: A hkl tooltip is shown on click on a contour (only for cif contours).
• 2023-04-25 Bugfix: Segmented contours are now drawn properly.
• 2023-04-20 Bugfix: Confined slider window mobility to main window area.
• 2023-04-10 Bugfix: Main window aspect ratio on Windows (menu bar within window).
• 2023-04-10 Bugfix: Label size could not be adjusted.
• 2023-04-10 Bugfix: Large angle (2-Theta > 90) contour label positions.
• 2023-04-09 Update: Drop a cif file onto the window to draw its contours (uses Dans_Diffraction).
• 2023-04-05 Update: Uses pyqt6, pyqtgraph and contourpy, dropped matplotlib backend.

Older updates

• 2023-03-23 Update: Settings are saved to (if doesn't exist) or loaded from (if exists) a 'settings.json' file.
• 2023-03-23 Update: Added horizontal offset support and slider.
• 2022-06-07 Update: Added functionality to plot Standard (LaB6, CeO2, ...) contours (needs pyFAI).
• 2022-04-28 Update: Changed contour line generation to accept a list of 2-theta values as input.
• 2022-04-27 Update: Added support for SACLA MPCCD Detectors (central hole geometry).
• 2022-04-25 Bugfix: Calculation of the beamcenter (rotation and tilt).

Examples

A PILATUS3 2M detector and a Silicon sample.

A rotated EIGER2 4M detector and a Aluminium sample (darkmode).

Settings file documentation

geo - startup defaults

det_type = 'EIGER2' # [str]  Pilatus3 / Eiger2 / etc.
                    #        -> Detector menu entry
det_size = '4M'     # [str]  300K 1M 2M 6M / 1M 4M 9M 16M
                    #        -> Detector submenu entry
ener = 21.0         # [keV]  Beam energy
dist = 75.0         # [mm]   Detector distance
yoff = 0.0          # [mm]   Detector offset (vertical)
xoff = 0.0          # [mm]   Detector offset (horizontal)
rota = 25.0         # [deg]  Detector rotation
tilt = 0.0          # [deg]  Detector tilt
unit = 1            # [0-3]  Contour legend
                    #         0: 2-Theta
                    #         1: d-spacing
                    #         2: q-space
                    #         3: sin(theta)/lambda
reference = 'None'  # [str]  Plot reference contours
                    #          pick from pyFAI

plo - plot settings

# contour section
conic_tth_min = 5               # [int]    Minimum 2-theta contour value
conic_tth_max = 150             # [int]    Maximum 2-theta contour value
conic_tth_num = 30              # [int]    Number of contour lines
beamcenter_marker = 'o'         # [marker] Beam center marker
beamcenter_size = 6             # [int]    Beam center size
conic_linewidth = 4.0           # [float]  Contour linewidth
conic_label_size = 14           # [int]    Contour label size
conic_label_fill = '#FFFFFF'    # [str]    Contour label fill color
conic_colormap = 'viridis'      # [cmap]   Contour colormap

# reference contour section
conic_ref_color = '#DCDCDC'     # [color]  Reference contour color
conic_ref_linewidth = 12.0      # [float]  Reference contour linewidth
conic_ref_num = 100             # [int]    Number of reference contours
conic_ref_min_int = 0.01        # [int]    Minimum display intensity (cif)
conic_ref_use_irel = True       # [int]    Linewidth relative to intensity
conic_ref_irel_lw_min = 2.0     # [int]    Minimum linewidth when using irel
conic_hkl_label_size = 14       # [int]    Font size of hkl tooltip
conic_hkl_show_int = False      # [bool]   Show intensity in hkl tooltip

# module section
det_module_alpha = 0.20         # [float]  Detector module alpha
det_module_width = 1            # [float]  Detector module border width
det_module_color = '#404040'    # [color]  Detector module border color
det_module_fill = '#404040'     # [color]  Detector module background color

# general section
conic_steps = 100               # [int]    Conic resolution
plot_size = 768                 # [int]    Plot size, px
plot_size_fixed = True          # [int]    Fix window size
plot_bg_color = '#FFFFFF'       # [str]    Plot background color
unit_label_size = 16            # [int]    Label size, px
unit_label_color = '#808080'    # [str]    Label color
unit_label_fill = '#FFFFFF'     # [str]    Label fill color

# slider section
slider_margin = 12              # [int]    Slider frame top margin
slider_border_width = 1         # [int]    Slider frame border width
slider_border_radius = 1        # [int]    Slider frame border radius (px)
slider_border_color = '#808080' # [str]    Slider frame border color
slider_bg_color = '#AAC0C0C0'   # [str]    Slider frame background color
slider_bg_hover = '#C0C0C0'     # [str]    Slider frame hover color
slider_label_size = 14          # [int]    Slider frame label size
slider_column_width = 75        # [int]    Slider label column width
slider_label_color = '#000000'  # [str]    Slider frame label color
enable_slider_ener = True       # [bool]   Show energy slider
enable_slider_dist = True       # [bool]   Show distance slider
enable_slider_rota = True       # [bool]   Show rotation slider
enable_slider_yoff = True       # [bool]   Show vertical offset slider
enable_slider_xoff = True       # [bool]   Show horizontal offset slider
enable_slider_tilt = True       # [bool]   Show tilt slider

# update/reset
update_settings = True          # [bool]   Update settings file after load
update_det_bank = True          # [bool]   Update detector bank after load
reset_settings = False          # [bool]   Reset settings file
reset_det_bank = False          # [bool]   Reset detector bank

# debug/testing
set_debug = False               # [bool]   Debug mode
darkmode = False                # [bool]   Darkmode
reverse_cmap = False            # [bool]   Reverse colormap

lmt - limits

# energy [keV]
ener_min =  5.0    # [float] Energy minimum [keV]
ener_max =  100.0  # [float] Energy maximum [keV]
ener_stp =  1.0    # [float] Energy step size [keV]

# distance [mm]
dist_min =  40.0   # [float] Distance minimum [mm]
dist_max =  1000.0 # [float] Distance maximum [mm]
dist_stp =  1.0    # [float] Distance step size [mm]

# X-offset [mm]
xoff_min = -150.0  # [float] Horizontal offset minimum [mm]
xoff_max =  150.0  # [float] Horizontal offset maximum [mm]
xoff_stp =  1.0    # [float] Horizontal offset step size [mm]

# Y-offset [mm]
yoff_min = -250.0  # [float] Vertical offset minimum [mm]
yoff_max =  250.0  # [float] Vertical offset maximum [mm]
yoff_stp =  1.0    # [float] Vertical offset step size [mm]

# rotation [deg]
rota_min = -60.0   # [float] Rotation minimum [deg]
rota_max =  60.0   # [float] Rotation maximum [deg]
rota_stp =  1.0    # [float] Rotation step size [deg]

# tilt [deg]
tilt_min = -25.0   # [float] Tilt minimum [deg]
tilt_max =  25.0   # [float] Tilt maximum [deg]
tilt_stp =  1.0    # [float] Tilt step size [deg]

Detector db entries

The detector_db.json is stored as a dictionary

• key: detector name e.g. PILATUS3
• value: dictionary {Entry:Value,}, see table below

Entry	Value	Hint
hms	83.8	[mm] Module size (horizontal)
vms	33.5	[mm] Module size (vertical)
pxs	172e-3	[mm] Pixel size
hgp	7	[pix] Gap between modules (horizontal)
vgp	17	[pix] Gap between modules (vertical)
cbh	0	[mm] Central beam hole

The size Entry is a dictionary {key:value,}

• key: detector size / type, e.g. 300K
• value: list [hmn, vmn]
  • hmn: [int] Number of modules (horizontal)
  • vmn: [int] Number of modules (vertical)

Example of the PILATUS3 entry

"PILATUS3": {
    "hms": 83.8,
    "vms": 33.5,
    "pxs": 0.172,
    "hgp": 7,
    "vgp": 17,
    "cbh": 0,
    "size": {
        "300K": [1, 3],
          "1M": [2, 5],
          "2M": [3, 8],
          "6M": [5,12]
    }
},

I hope this turns out to be useful for someone!