Hi Charles, thanks for your help. I'm looking at the example files in eginput/dna_refi/ What is the third column in expt_61.dat and exp_30.dat? What is the difference between expt_61 and expt_30 (except for the different spacing between data points)?
Thanks a lot Sabine Hello Sabine-- > 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. If you prefer to use Alex's SAXS term, you might contact him directly. Otherwise, I can help you with any question you have on the Python interface. best regards-- Charles 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
