Hi Charles,
I'm using Alex Grishaevs instructions from http://spin.niddk.nih.gov/bax/.
I never actually used the python interface for XPLOR-NIH, but I will try.
Thanks,
Sabine
Hello Sabine--
>/
/>/ I'm trying to do SAXS refinement, however, I get the following message
/>/ when running fsglob_prot:
/>/ no residues found
/>/ I checked all my files and they seem okay. I also tried the example
/>/ files in /split-residue globs/saxs_simul_TolR/,
/>/ but I get the same message.
/
These names don't mean anything to me. Are you using the Python
interface? Please see the example setup (slightly modified from
eginput/dna_refi/ensemble.py) below. The input datafile (expt.dat)
should be sparsed, with datapoints given at uniformly spaced values of
q, starting from q=0.
best regards--
Charles
import solnXRayPotTools
from solnXRayPotTools import create_solnXRayPot
xray61 = create_solnXRayPot('xray61',experiment="expt.dat")
xray61.setNormalizeIndex(0)
xray30 = create_solnXRayPot('xray30',experiment="expt.dat")
xray30.setNormalizeIndex(0)
xray = xray30
xrayCross = xray61
solnXRayPotTools.useGlobs(xray)
xray.setNumAngles(100)
xrayCross.setCalcType('n2')
xray.setScale(4000)
crossTerms.append(xrayCross)
potList.append(xray)
#corrects I(q) to the true Debye result
