Differences

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--- insert_peak_hkl [2024/06/21 09:30] – johnsoevans
+++ insert_peak_hkl [2024/06/22 07:00] (current) – johnsoevans
@@ Line 1: / Line 1: @@
-Insert a peak fixed by hkl
+====== Insert a peak at position fixed by hkl ======
-The macro below lets you insert freely-refined peaks at values determined by h,k,l of a specified unit cell.  It's only written for orthorhombic, tetragonal or cubic systems, but you could modify the dsp equation for other systems.
+The macro below lets you insert freely-refined peaks at values determined by h,k,l of a specified unit cell.  It's only written for orthorhombic, tetragonal or cubic systems, but you could modify the dsp equation for other systems.  It uses a single overall lorentzian mixing.  You can optionally restrain the intensity to known values.  Enter 0 and penweight 0 if you don't want to do this.
+<code topas>
+xdd ....
+prm lpap 10.598
+prm lpbp 10.598
+prm lpcp 10.598
+prm lor  0.984351773`_0.00788793893 min 0 max 1 'use a single overall lorentzian mixing, you could do this per peak
+prm !penweight 1 'change to 1 and the refined intensity is restrained to some ideal value
+prm !fwhm_max 0.8 'use this to reset fwhm if needed
+Peak_hkl(   2,  0,  0,  6,         0.06, 16.7166832`_3.56628528e-05, @, 0.0778591013`_0.0248680646, @, 0.0708756377`_0.00970465715)
+Peak_hkl(   2,  1,  1, 24,         4.18, 20.5104712`_4.39171268e-05, @, 0.0587888733`_0.00123729557, @, 4.24569394`_0.0341241639)
+</code>
 <code topas>