Use dset.omega_for_bins for columnfiles rather than dset.omega #439
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WIthin a cif file people will find atom_site_fract_[xyz] andatom_site_cartn_[xyz]
People use 'xyz' for these numbers (e.g. EXYZ shelx instruction).
I don't remember reading [uvw] for co-ordinates of atoms.
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[uvw] is commonly used to refer to a point in a lattice via the real-space basis vectors. https://www.doitpoms.ac.uk/tlplib/miller_indices/printall.php
atom_site_fract_[xyz] also use these same real-space basis vectors: https://mmcif.wwpdb.org/dictionaries/mmcif_ma.dic/Items/_atom_site.fract_x.html
atom_site_cartn_[xyz] use a cartesian frame which is our (xyz) frame in this document.
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Yes, agreed! Will add to usage
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Using G for this vector in documentation for ImageD11 will be confusing. There is only one kind of G vector in ImageD11/polyxsim/grainspotter and that one is the scattering vectors in sample co-ordinates.
In ImageD11 you have 'k-vectors' that are the scattering vectors measured in the laboratory frame, and then 'g' vectors that have been rotated to the frame of the sample. Both are in the frame of the sample. This one looks like the hkl space where we find out how close is an observed spot position compared to integer hkl. It is in the frame of a crystal/unit cell
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Or maybe not? G is in orthogonal xyz and hkl is in crystal space. So I don't get the hkl subscript. Is this G = (1,1,1) or G = (0.123,0.234,0.346) ?
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This is G = (1, 1, 1) - it's in the reciprocal space basis. This agrees with the FABLE Geometry definition:
Let G be represented in the reciprocal lattice system by the integer Miller indices Ghkl = (h, k, l)t.
G in orthogonal xyz space is referred to as G_c (cartesian, w.r.t the crystal), or G_l in the orthogonal xyz lab frame.
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The problem seems to be a lack of letters in the alphabet!
jadball
changed the title
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@jonwright commits landed here for |
Also added a hopefully useful crystal reference frames explanation notebook that derives some functions to convert between common crystallographic frames.