Author: tlinnet Date: Wed May 21 20:36:41 2014 New Revision: 23319 URL: http://svn.gna.org/viewcvs/relax?rev=23319&view=rev Log: Code clean-up in systemtest Relax_disp.test_baldwin_synthetic.
bug #22021: (https://gna.org/bugs/?22021) Model B14 shows bad fitting to data. Removing many unnecessary lines of code. Modified: trunk/test_suite/system_tests/relax_disp.py Modified: trunk/test_suite/system_tests/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/relax_disp.py?rev=23319&r1=23318&r2=23319&view=diff ============================================================================== --- trunk/test_suite/system_tests/relax_disp.py (original) +++ trunk/test_suite/system_tests/relax_disp.py Wed May 21 20:36:41 2014 @@ -512,12 +512,7 @@ # Store result. for spin, mol_name, resi, resn, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True): - # Store grid results. - if "r2a" in MODEL_PARAMS[MODEL]: - grid_results.append([spin.r2a[r20_key], spin.r2b[r20_key], spin.dw, spin.pA, spin.kex, spin.chi2, spin_id, resi, resn]) - else: - grid_results.append([spin.r2[r20_key], spin.dw, spin.pA, spin.kex, spin.chi2, spin_id, resi, resn]) - + grid_results.append([spin.r2[r20_key], spin.dw, spin.pA, spin.kex, spin.chi2, spin_id, resi, resn]) ## Now do minimisation. # Standard parameters are: func_tol=1e-25, grad_tol=None, max_iter=10000000, @@ -527,11 +522,14 @@ # Store result. for spin, mol_name, resi, resn, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True): - # Store minimisation results. - if "r2a" in MODEL_PARAMS[MODEL]: - mini_results.append([spin.r2a[r20_key], spin.r2b[r20_key], spin.dw, spin.pA, spin.kex, spin.chi2, spin_id, resi, resn]) - else: - mini_results.append([spin.r2[r20_key], spin.dw, spin.pA, spin.kex, spin.chi2, spin_id, resi, resn]) + mini_results.append([spin.r2[r20_key], spin.dw, spin.pA, spin.kex, spin.chi2, spin_id, resi, resn]) + + # Print results. + for i in range(len(grid_results)): + g_r2, g_dw, g_pA, g_kex, g_chi2, g_spin_id, g_resi, g_resn = grid_results[i] + m_r2, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn = mini_results[i] + print("GRID %s r2=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f chi2=%3.4f spin_id=%s resi=%i resn=%s"%(g_spin_id, g_r2, g_dw, g_pA, g_kex, g_chi2, g_spin_id, g_resi, g_resn)) + print("MIN %s r2=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f chi2=%3.4f spin_id=%s resi=%i resn=%s"%(m_spin_id, m_r2, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn)) # Reference values from Baldwin.py. # Exchange rate = k+ + k- (s-1) @@ -547,31 +545,11 @@ # Test the parameters which created the data. # This is for the 1H spin. - if "r2a" in MODEL_PARAMS[MODEL]: - self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2a[r20_key], R2g, 3) - self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2b[r20_key], R2e, 1) - else: - self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2[r20_key], R2g, 6) + self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].r2[r20_key], R2g, 6) self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].dw, dw_ppm, 6) self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].pA, 1-pb, 8) self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].kex, kex, 3) - - print("\n# Now print before and after minimisation-\n") - - # Print results. - for i in range(len(grid_results)): - # Get values. - if "r2a" in MODEL_PARAMS[MODEL]: - g_r2a, g_r2b, g_dw, g_pA, g_kex, g_chi2, g_spin_id, g_resi, g_resn = grid_results[i] - m_r2a, m_r2b, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn = mini_results[i] - print("GRID %s r2a=%2.4f r2b=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f chi2=%3.4f spin_id=%s resi=%i resn=%s"%(g_spin_id, g_r2a, g_r2b, g_dw, g_pA, g_kex, g_chi2, g_spin_id, g_resi, g_resn)) - print("MIN %s r2b=%2.4f r2b=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f chi2=%3.4f spin_id=%s resi=%i resn=%s"%(m_spin_id, m_r2a, m_r2b, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn)) - else: - g_r2, g_dw, g_pA, g_kex, g_chi2, g_spin_id, g_resi, g_resn = grid_results[i] - m_r2, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn = mini_results[i] - print("GRID %s r2=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f chi2=%3.4f spin_id=%s resi=%i resn=%s"%(g_spin_id, g_r2, g_dw, g_pA, g_kex, g_chi2, g_spin_id, g_resi, g_resn)) - print("MIN %s r2=%2.4f dw=%1.4f pA=%1.4f kex=%3.4f chi2=%3.4f spin_id=%s resi=%i resn=%s"%(m_spin_id, m_r2, m_dw, m_pA, m_kex, m_chi2, m_spin_id, m_resi, m_resn)) def test_baldwin_synthetic_full(self): _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org 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-commits