Hi Ed. This now fails: Relax_disp.test_bug_21460_disp_cluster_fail "/Users/tlinnet/software/disp_spin_speed/specific_analyses/relax_disp/data.py", line 1863, in plot_disp_curves point = cpmg_frqs_new[ei][mi][oi][di] IndexError: list index out of range Do you have an idea? Best Troels ------------------- --------------------- - The 'R2eff' model - --------------------- relax> pipe.copy(pipe_from='origin - relax_disp (Thu Jan 2 13:46:44 2014)', pipe_to='R2eff - relax_disp (Thu Jan 2 13:46:44 2014)', bundle_to='relax_disp (Thu Jan 2 13:46:44 2014)') relax> pipe.switch(pipe_name='R2eff - relax_disp (Thu Jan 2 13:46:44 2014)') relax> relax_disp.select_model(model='R2eff') The model for determining the R2eff/R1rho values from peak intensities. relax> calc(verbosity=1) Calculating the R2eff/R1rho values for fixed relaxation time period data. Spin ':459@N'. Results writing =============== relax> relax_disp.plot_disp_curves(dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff', num_points=1000, extend=500.0, force=True) Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff/disp_459_N.agr' for writing. Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff/grace2images.py' for writing. relax> relax_disp.write_disp_curves(dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff', force=True) Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff/disp_459_N.out' for writing. relax> value.write(param='r2eff', file='r2eff.out', dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff', scaling=1.0, comment=None, bc=False, force=True) Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff/r2eff.out' for writing. relax> grace.write(x_data_type='res_num', y_data_type='r2eff', spin_id=None, plot_data='value', file='r2eff.agr', dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff', force=True, norm=False) Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff/r2eff.agr' for writing. relax> results.write(file='results', dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff', compress_type=1, force=True) Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/R2eff/results.bz2' for writing. ---------------------- - The 'No Rex' model - ---------------------- relax> pipe.copy(pipe_from='origin - relax_disp (Thu Jan 2 13:46:44 2014)', pipe_to='No Rex - relax_disp (Thu Jan 2 13:46:44 2014)', bundle_to='relax_disp (Thu Jan 2 13:46:44 2014)') relax> pipe.switch(pipe_name='No Rex - relax_disp (Thu Jan 2 13:46:44 2014)') relax> relax_disp.select_model(model='No Rex') The model for no chemical exchange relaxation. relax> value.copy(pipe_from='R2eff - relax_disp (Thu Jan 2 13:46:44 2014)', pipe_to='No Rex - relax_disp (Thu Jan 2 13:46:44 2014)', param='r2eff') Optimisation ============ Nesting and model equivalence checks ------------------------------------ No model nesting or model equivalence detected. relax> grid_search(lower=None, upper=None, inc=3, constraints=True, verbosity=1) Fitting to the spin block [':459@N'] ------------------------------------ Unconstrained grid search size: 9 (constraints may decrease this size). Grid search ~~~~~~~~~~~ Searching through 9 grid nodes. k: 0 xk: [ 0.5, 0.5] fk: 436.862516468 k: 3 xk: [ 0.5, 1.25] fk: 406.49758716 Optimised parameter values: r2 (SQ CPMG - 0.00059977 MHz) 5.000000000000000 r2 (SQ CPMG - 599.77212354 MHz) 12.500000000000000 relax> minimise(min_algor='simplex', line_search=None, hessian_mod=None, hessian_type=None, func_tol=1e-05, grad_tol=None, max_iter=1000, constraints=True, scaling=True, verbosity=1) Fitting to the spin block [':459@N'] ------------------------------------ Logarithmic barrier function ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ k: 0 xk: [ 0.5, 1.25] fk: 406.49758716 Entering sub-algorithm. Simplex minimisation ~~~~~~~~~~~~~~~~~~~~ k: 0 xk: [ 0.5, 1.25] fk: 406.443271114 Parameter values: [0.0021207261241890383, 0.89458126560725759] Function value: 1.2065517126305849 Iterations: 43 Function calls: 83 Gradient calls: 0 Hessian calls: 0 Warning: None k: 1 xk: [ 0.002120726124, 0.8945812656] fk: 1.20356618386 Entering sub-algorithm. Simplex minimisation ~~~~~~~~~~~~~~~~~~~~ k: 0 xk: [ 0.002120726124, 0.8945812656] fk: 1.20336591206 Parameter values: [0.00022841489930163758, 0.89459438262210345] Function value: 1.1986979999438134 Iterations: 23 Function calls: 48 Gradient calls: 0 Hessian calls: 0 Warning: None k: 2 xk: [0.0002284148993, 0.8945943826] fk: 1.19844299599 Entering sub-algorithm. Simplex minimisation ~~~~~~~~~~~~~~~~~~~~ k: 0 xk: [0.0002284148993, 0.8945943826] fk: 1.19844554603 Parameter values: [0.00022841489930163758, 0.89459438262210345] Function value: 1.1984455460281873 Iterations: 9 Function calls: 21 Gradient calls: 0 Hessian calls: 0 Warning: None k: 3 xk: [0.0002284148993, 0.8945943826] fk: 1.19844895966 Entering sub-algorithm. Simplex minimisation ~~~~~~~~~~~~~~~~~~~~ k: 0 xk: [0.0002284148993, 0.8945943826] fk: 1.19844302149 Parameter values: [0.00022841489930163758, 0.89459438262210345] Function value: 1.1984430214890309 Iterations: 9 Function calls: 21 Gradient calls: 0 Hessian calls: 0 Warning: None Parameter values: [0.00022841489930163758, 0.89459438262210345] Function value: 1.1984429959886356 Iterations: 84 Function calls: 173 Gradient calls: 0 Hessian calls: 0 Warning: None Optimised parameter values: r2 (SQ CPMG - 0.00059977 MHz) 0.002284148993016 r2 (SQ CPMG - 599.77212354 MHz) 8.945943826221034 relax> eliminate(function=None, args=None) Results writing =============== relax> relax_disp.plot_disp_curves(dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/No Rex', num_points=1000, extend=500.0, force=True) Opening the file '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmppeiu5o/No Rex/disp_459_N.agr' for writing. Traceback (most recent call last): File "/Users/tlinnet/software/disp_spin_speed/test_suite/system_tests/relax_disp.py", line 926, in test_bug_21460_disp_cluster_fail relax_disp.Relax_disp(pipe_name="origin - relax_disp (Thu Jan 2 13:46:44 2014)", pipe_bundle="relax_disp (Thu Jan 2 13:46:44 2014)", results_dir=self.tmpdir, models=['R2eff', 'No Rex', 'CR72', 'NS CPMG 2-site expanded'], grid_inc=3, mc_sim_num=5, modsel='AIC', pre_run_dir=None, insignificance=1.0, numeric_only=False, mc_sim_all_models=False, eliminate=True) File "/Users/tlinnet/software/disp_spin_speed/auto_analyses/relax_disp.py", line 124, in __init__ self.run() File "/Users/tlinnet/software/disp_spin_speed/auto_analyses/relax_disp.py", line 494, in run self.write_results(path=path, model=model) File "/Users/tlinnet/software/disp_spin_speed/auto_analyses/relax_disp.py", line 541, in write_results self.interpreter.relax_disp.plot_disp_curves(dir=path, force=True) File "/Users/tlinnet/software/disp_spin_speed/prompt/uf_objects.py", line 223, in __call__ self._backend(*new_args, **uf_kargs) File "/Users/tlinnet/software/disp_spin_speed/specific_analyses/relax_disp/data.py", line 1863, in plot_disp_curves point = cpmg_frqs_new[ei][mi][oi][di] IndexError: list index out of range ---------------------------------------------------------------------- Ran 1 test in 0.121s