Hi, I'm sorry that I was unable to respond to emails last week. That week was my last at Melbourne Uni and I had to pack and prepare for my postdoc position in Europe which will be starting soon.
As for the error, I'm not sure what is happening. Each Element container corresponding to a residue for which relaxation data has been loaded must have the 'num_ri' variable. The script is definitely not the source of the error and I can't find the problem reported in the bug tracker (https://gna.org/bugs/?group=relax). Would you like to have a go at trying to find the bug Gary? Could you run the script using relax version 1.2.10, 1.3.0, or the 1.2 repository line to see if the bug is located in that code as well or if it is something which is solely found in the code of the multi_processor branch? I've looked at the code and know how I could modify it so that the error is avoided when using the results.write() user function, however that would be a temporary solution and source of the error will probably affect other parts of relax. For any spin with relaxation data, 'num_ri' has to exist. Cheers, Edward On 3/30/07, Gary S. Thompson <[EMAIL PROTECTED]> wrote: > The following script crashes at result.write with > > relax> results.write(run='m1', file='results', dir='m1', force=1, > format='columnar', compress_type=1) > Opening the file 'm1/results.bz2' for writing. > Traceback (most recent call last): > File "../relax", line 591, in ? > multi_processor.run() > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/multi/uni_processor.py", > line 106, in run > self.relax_instance.run() > File "../relax", line 175, in run > self.interpreter.run() > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/prompt/interpreter.py", > line 216, in run > run_script(intro=self.relax.intro_string, local=self.local, > script_file=self.relax.script_file, quit=1) > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/prompt/interpreter.py", > line 392, in run_script > console.interact(intro, local, script_file, quit) > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/prompt/interpreter.py", > line 343, in interact_script > execfile(script_file, local) > File "test_multimodel_mc.py", line 75, in ? > results.write(run=name, file='results', force=1) > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/prompt/results.py", > line 201, in write > self.__relax__.generic.results.write(run=run, file=file, > directory=dir, force=force, format=format, compress_type=compress_type) > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/generic_fns/results.py", > line 166, in write > self.write_function(results_file, run) > File > "/usr/jessy/garyt/projects/relax_branch/branch_multi1/specific_fns/model_free.py", > line 5177, in write_columnar_results > for l in xrange(data.num_ri): > AttributeError: Element instance has no attribute 'num_ri' > > # Script for model-free analysis. > > dataPaths = ['test_data/noe600_hgts.dat', > 'test_data/T1-500_051205_hgts.bs', > 'test_data/T1-600_hgts.bs', > 'test_data/T2-500_061205_hgts.bs', > 'test_data/T2-600_hgts.bs', > 'test_data/noe750.dat', > 'test_data/T1_750_hgts.bs', > 'test_data/T2_750_hgts.bs'] > > dataTypes = [('NOE', '600', 599.8e6), > ('R1', '500', 499.8e6), > ('R1', '600', 599.8e6), > ('R2', '500', 499.8e6), > ('R2', '600', 599.8e6), > ('NOE', '750', 750.8e6), > ('R1', '750', 750.8e6), > ('R2', '750', 750.8e6)] > > # Set the run names (also the names of preset model-free models). > #runs = ['tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8', 'tm9'] > runs = ['m1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9'] > > # Nuclei type > nuclei('N') > > # Loop over the runs. > for name in runs: > # Create the run. > run.create(name, 'mf') > > # Load the sequence. > #sequence.read(name, 'noe.500.out') > > # Load a PDB file. > #pdb(name, 'test_data/test.pdb', proton='HN') > structure.read_pdb(name, 'test_data/test.pdb') > structure.vectors(name, proton='HN') > > # Load the relaxation data. > for dataSet in xrange(len(dataPaths)): > relax_data.read(name, dataTypes[dataSet][0], > dataTypes[dataSet][1], dataTypes[dataSet][2], dataPaths[dataSet]) > > # Setup other values. > diffusion_tensor.init(name, 1e-8, fixed=1) > #diffusion_tensor.init(name, (1e-8, 1.0, 60, 290), param_types=0, > spheroid_type='oblate', fixed=0) > value.set(name, 1.02 * 1e-10, 'bond_length') > value.set(name, -160 * 1e-6, 'csa') > #value.set(name, 0.970, 's2') > #value.set(name, 1.0, 's2f') > #value.set(name, 2048e-12, 'te') > #value.set(name, 2048e-12, 'tf') > #value.set(name, 2048e-12, 'ts') > #value.set(name, 0.149/(2*pi*600e6)**2, 'rex') > > # Select the model-free model. > model_free.select_model(run=name, model=name) > #fix(name, 'all_res') > > # Minimise. > grid_search(name, inc=11) > minimise('newton', run=name) > > # Monte Carlo simulations. > monte_carlo.setup(name, number=100) > monte_carlo.create_data(name) > monte_carlo.initial_values(name) > minimise('newton', run=name) > eliminate(run=name) > monte_carlo.error_analysis(name) > > > # Write the results. > results.write(run=name, file='results', force=1) > > # Save the program state. > state.save('save', force=1) > > > regards > gary > > -- > ------------------------------------------------------------------- > Dr Gary Thompson > Astbury Centre for Structural Molecular Biology, > University of Leeds, Astbury Building, > Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024 > email: [EMAIL PROTECTED] Fax +44-113-2331407 > ------------------------------------------------------------------- > > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-devel mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-devel > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
