Author: bugman Date: Tue Feb 19 11:47:57 2008 New Revision: 5018 URL: http://svn.gna.org/viewcvs/relax?rev=5018&view=rev Log: Converted the dasha.py sample script to the new relax design. Modified: 1.3/sample_scripts/dasha.py Modified: 1.3/sample_scripts/dasha.py URL: http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/dasha.py?rev=5018&r1=5017&r2=5018&view=diff ============================================================================== --- 1.3/sample_scripts/dasha.py (original) +++ 1.3/sample_scripts/dasha.py Tue Feb 19 11:47:57 2008 @@ -1,48 +1,48 @@ # Script for model-free analysis using the program Dasha. -# Set the run names (also the names of preset model-free models). -#runs = ['m1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9'] -runs = ['m1', 'm2', 'm3', 'm4', 'm5'] +# Set the data pipe names (also the names of preset model-free models). +#pipes = ['m1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9'] +pipes = ['m1', 'm2', 'm3', 'm4', 'm5'] # Nuclei type nuclei('N') -# Loop over the runs. -for name in runs: - # Create the run. - run.create(name, 'mf') +# Loop over the pipes. +for name in pipes: + # Create the data pipe. + pipe.create(name, 'mf') # Load the sequence. - sequence.read(name, 'noe.500.out') + sequence.read('noe.500.out') # Load a PDB file. - #structure.read_pdb(name, 'example.pdb') + #structure.read_pdb('example.pdb') # Load the relaxation data. - relax_data.read(name, 'R1', '600', 600.0 * 1e6, 'r1.600.out') - relax_data.read(name, 'R2', '600', 600.0 * 1e6, 'r2.600.out') - relax_data.read(name, 'NOE', '600', 600.0 * 1e6, 'noe.600.out') - relax_data.read(name, 'R1', '500', 500.0 * 1e6, 'r1.500.out') - relax_data.read(name, 'R2', '500', 500.0 * 1e6, 'r2.500.out') - relax_data.read(name, 'NOE', '500', 500.0 * 1e6, 'noe.500.out') + relax_data.read('R1', '600', 600.0 * 1e6, 'r1.600.out') + relax_data.read('R2', '600', 600.0 * 1e6, 'r2.600.out') + relax_data.read('NOE', '600', 600.0 * 1e6, 'noe.600.out') + relax_data.read('R1', '500', 500.0 * 1e6, 'r1.500.out') + relax_data.read('R2', '500', 500.0 * 1e6, 'r2.500.out') + relax_data.read('NOE', '500', 500.0 * 1e6, 'noe.500.out') # Setup other values. - diffusion_tensor.init(name, 10e-9, fixed=1) - #diffusion_tensor.init(name, (10e-9, 0, 0, 40, 30, 80), fixed=1) - value.set(name, 1.02 * 1e-10, 'bond_length') - value.set(name, -172 * 1e-6, 'csa') + diffusion_tensor.init(10e-9, fixed=1) + #diffusion_tensor.init((10e-9, 0, 0, 40, 30, 80), fixed=1) + value.set(1.02 * 1e-10, 'bond_length') + value.set(-172 * 1e-6, 'csa') # Select the model-free model. - model_free.select_model(run=name, model=name) + model_free.select_model(model=name) # Create the Dasha script. - dasha.create(name, algor='NR', force=1) + dasha.create(algor='NR', force=1) # Execute Dasha. - dasha.execute(name) + dasha.execute() # Read the data. - dasha.extract(name) + dasha.extract() # Write the results. - results.write(name, file='results_dasha', force=1) + results.write(file='results_dasha', force=1)