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Add newer NIST SRMs as detector image calibrants #261

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Merged
merged 2 commits into from
Oct 30, 2025
Merged

Add newer NIST SRMs as detector image calibrants #261

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1766aba
Add NIST SRM 640d, 640e, 640f, and 660c
AdamCorrao Oct 28, 2025
f744592
Update SRM660c & SRM640 values
briantoby Oct 30, 2025
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16 changes: 10 additions & 6 deletions GSASII/ImageCalibrants.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
"""
GSASII powder calibrants in dictionary ``ImageCalibrants.Calibrants``
GSASII powder calibrants in dictionary ``ImageCalibrants.Calibrants``
containing substances commonly used for powder calibrations for image data.

Each entry in ``ImageCalibrants`` consists of::
Expand All @@ -14,16 +14,16 @@

'LaB6 SRM660a':([2,],['',][(4.1569162,4.1569162,4.1569162,90,90,90),],0,(1.0,10,10.)),

For calibrants that are mixtures, the "Bravais num" and "(a,b,...)" values are repeated, as in this case::
For calibrants that are mixtures, the "Bravais num" and "(a,b,...)" values are repeated, as in this case::

'LaB6 & CeO2':([2,0],['',''] [(4.1569,4.1569,4.1569,90,90,90),(5.4117,5.4117,5.4117,90,90,90)], 0, (1.0,2,1.)),

Note that Si has reflections (the 4th, 11th,...) that are not extinct by
Note that Si has reflections (the 4th, 11th,...) that are not extinct by
symmetry but still have zero intensity. These are supplied in the final list::

'Si':([0,],['F d 3 m'],[(5.4311946,5.4311946,5.4311946,90,90,90),],0,(1.,10,10.),(3,10,13,20,23,26,33,35,40,43)),

Note, the Bravais numbers are:
Note, the Bravais numbers are:
* 0 F cubic
* 1 I cubic
* 2 P cubic
Expand All @@ -41,7 +41,7 @@

User-Defined Calibrants
=======================
To expand this list with locally needed additions, do not modify this
To expand this list with locally needed additions, do not modify this
``ImageCalibrants.py`` file,
because you may lose these changes during a software update. Instead
duplicate the format of this file in a file named ``UserCalibrants.py``
Expand All @@ -63,7 +63,11 @@
'LaB6 SRM660a':([2,],[''],[(4.1569162,4.1569162,4.1569162,90,90,90),],0,(1.0,10,10.)),
'LaB6 SRM660a skip 1':([2,],[''],[(4.1569162,4.1569162,4.1569162,90,90,90),],1,(1.0,10,10.)),
'LaB6 SRM660': ([2,],[''],[(4.15695,4.15695,4.15695,90,90,90),],0,(1.0,10,10.)),
'LaB6 SRM660c': ([2,],[''],[(4.156826,4.156826,4.156826,90,90,90),],0,(1.0,10,10.)),
'Si SRM640c':([0,],['F d 3 m'],[(5.4311946,5.4311946,5.4311946,90,90,90),],0,(1.,10,10.),(3,10,13,20,23,26,33,35,40,43)),
'Si SRM640d':([0,],['F d 3 m'],[(5.43123,5.43123,5.43123,90,90,90),],0,(1.,10,10.),(3,10,13,20,23,26,33,35,40,43)),
'Si SRM640e':([0,],['F d 3 m'],[(5.431179,5.431179,5.431179,90,90,90),],0,(1.,10,10.),(3,10,13,20,23,26,33,35,40,43)),
'Si SRM640f':([0,],['F d 3 m'],[(5.431144,5.431144,5.431144,90,90,90),],0,(1.,10,10.),(3,10,13,20,23,26,33,35,40,43)),
'CeO2 SRM674b':([0,],[''],[(5.411651,5.411651,5.411651,90,90,90),],0,(1.0,2,1.)),
'Al2O3 SRM676a':([3,],['R -3 c'],[(4.759091,4.759091,12.991779,90,90,120),],0,(1.0,5,5.)),
'Ni @ 298K':([0,],[''],[(3.52475,3.52475,3.52475,90,90,90),],0,(1.0,10,10.)),
Expand All @@ -76,7 +80,7 @@
'Pt @ 298K':([0,],[''],[(3.9231,3.9231,3.9231,90,90,90),],0,(1.0,5,1.)),
'LaB6 & CeO2':([2,0],['','',],[(4.1569162,4.1569162,4.1569162,90,90,90),(5.411651,5.411651,5.411651,90,90,90)],0,(1.0,2,1.)),
}

# this should not be duplicated in the UserCalibrants.py file:
try:
import UserCalibrants as userFile
Expand Down