On 11/1/06, Douglas Kojetin <douglas.kojetin@xxxxxxxxx> wrote:
Is there sample data included with relax so we can view this new
feature?
A simple way is to test this is invent stuff - that's what I did when
I was creating this code. I then applied it to real data later. For
example I used the following within a script:
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# Create the run.
name = 'tensor'
run.create(name, 'mf')
# Load the PDB file.
pdb.read(name, 'replace_with_my_protein.pdb')
# Set up and then display the diffusion tensor.
#diffusion_tensor.init(name, 9e-9)
diffusion_tensor.init(name, (9e-9, 1e7, 150, 270))
#diffusion_tensor.init(name, (9e-9, -1e7, 150, 270))
#diffusion_tensor.init(name, (9e-9, 1e7, 0.5, 60, 290, 100))
# Create the tensor PDB file.
tensor_file = 'tensor.pdb'
pdb.create_tensor_pdb(name, file=tensor_file, force=1)
# PyMOL.
pymol.view(name)
pymol.cartoon(name)
pymol.tensor_pdb(name, file=tensor_file)
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Edward