## 8DEMOS: FindTensor - Determine alignment tensor
##
## Determine magnitude and rhombicity of the alignment tensor 
## from input RDCs


# determine tensor from histogram, no structure needed

read rdc peg_gel.rdc
#read rdc gel.rdc append
print "    Input alignment tensor:"
do i 1 orientations
  print "    Orientation $i: magnitude = $magnitude(i) Hz, rhombicity = $rhombicity(i)."
end do

rdc fittensor method=simplex       # (can take several minutes)
#rdc fittensor method=gridsearch   # systematic search (very slow)


# alternatively, determine tensor from given structure by SVD

read rdc peg_gel.rdc
#read rdc gel.rdc
read pdb demo.pdb
overview