[cctbxbb] getting resolution for any "h" "k" "l" and cctbx
Ralf W. Grosse-Kunstleve
rwgk at yahoo.com
Tue Aug 5 15:08:41 PDT 2008
Hi Hari,
> 1) I was wondering if someone can point me to routines available from
> cctbx modules that can give me the "resolution" for a given index "h"
> "k" "l". in any space group
To get the resolution for a given hkl, you just need the unit cell:
from cctbx import uctbx
uc = uctbx.unit_cell((11,12,13,93,98,103))
hkl = (2,3,4)
print uc.d(miller_index=hkl)
print uc.stol(miller_index=hkl)
wavelength = 1.3
print uc.two_theta(miller_index=hkl, wavelength=wavelength)
Save as "resolution_hkl.py" and run with:
cctbx.python resolution_hkl.py
The .d(), .stol(), .two_theta() methods are documented here:
http://cctbx.sourceforge.net/current/c_plus_plus/classcctbx_1_1uctbx_1_1unit__cell.html
> 2) In addition , if someone can point me in the direction of a well
> illustrated depiction of the derivation of the reciprocal lattice
> for the triclinic case , that will be very much appreciated bonus .
I'm not sure which textbook to recommend. I liked the old Buerger
books a lot, but I don't remember how he introduces the reciprocal
lattice.
Ralf
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