Hello Charles ...
Thanks for the fix on pdbLoad...
I have been using the solution scattering potl. (following the examples on
the help pages). Without the solution scattering term all work well.
Whenever I use the solnScattering I get the following error:
"SystemError: xplor-nih error: only derivatives of uniform calcType are
supported". The protein is highly flexible and SAXS data has no significant
secondary structural details. (e.g part of the code at the end).
If I am justified to use such a SAXS profile? If 'yes' is there a fix?
with best
-- Krish.
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import solnXRayPotTools
from solnXRayPotTools import create_solnXRayPot
xray61 = create_solnXRayPot('xray61',experiment="c1.dat")
xray61.setNormalizeIndex(0)
xray30 = create_solnXRayPot('xray30',experiment="c1.dat")
xray30.setNormalizeIndex(0)
xray = xray30xrayCross = xray61
solnXRayPotTools.useGlobs(xray)
xray.setNumAngles(100)
xrayCross.setCalcType('n2')
xray.setScale(4000)
potList.append(xray)
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