Author: tlinnet Date: Tue Jun 17 18:24:27 2014 New Revision: 24050 URL: http://svn.gna.org/viewcvs/relax?rev=24050&view=rev Log: Merged revisions 24047-24049 via svnmerge from svn+ssh://tlinnet@xxxxxxxxxxx/svn/relax/trunk ........ r24047 | bugman | 2014-06-17 17:57:06 +0200 (Tue, 17 Jun 2014) | 7 lines Fixes for the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. The pA parameter is no longer tested for one spin as it moves to random values on different operating systems and 32 vs. 64-bit systems. This is because this spin experiences no exchange, both dw and kex are zero. ........ r24048 | bugman | 2014-06-17 18:05:23 +0200 (Tue, 17 Jun 2014) | 5 lines Decreased the value checking precision in the Relax_disp.test_hansen_cpmg_data_to_lm63 system test. This is to allow the test to pass on certain operating systems and 32-bit systems. ........ r24049 | bugman | 2014-06-17 18:22:38 +0200 (Tue, 17 Jun 2014) | 7 lines Modified the precision of the output from the relax_disp.sherekhan_input user function. This is simply to allow the Relax_disp.test_sod1wt_t25_to_sherekhan_input system test to pass on certain 32-bit systems, as the float output to 15 decimal places is not always the same. This system test has been updated for the change. ........ Modified: branches/disp_spin_speed/ (props changed) branches/disp_spin_speed/specific_analyses/relax_disp/sherekhan.py branches/disp_spin_speed/test_suite/system_tests/relax_disp.py Propchange: branches/disp_spin_speed/ ------------------------------------------------------------------------------ --- svnmerge-integrated (original) +++ svnmerge-integrated Tue Jun 17 18:24:27 2014 @@ -1 +1 @@ -/trunk:1-24043 +/trunk:1-24049 Modified: branches/disp_spin_speed/specific_analyses/relax_disp/sherekhan.py URL: http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/specific_analyses/relax_disp/sherekhan.py?rev=24050&r1=24049&r2=24050&view=diff ============================================================================== --- branches/disp_spin_speed/specific_analyses/relax_disp/sherekhan.py (original) +++ branches/disp_spin_speed/specific_analyses/relax_disp/sherekhan.py Tue Jun 17 18:24:27 2014 @@ -130,7 +130,7 @@ continue # Store the data. - lines.append("%20.15g %20.15g %20.15g\n" % (point, spins[i].r2eff[param_key], spins[i].r2eff_err[param_key])) + lines.append("%20.15g %20.13g %20.13g\n" % (point, spins[i].r2eff[param_key], spins[i].r2eff_err[param_key])) # No data. if len(lines) == 1: Modified: branches/disp_spin_speed/test_suite/system_tests/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/system_tests/relax_disp.py?rev=24050&r1=24049&r2=24050&view=diff ============================================================================== --- branches/disp_spin_speed/test_suite/system_tests/relax_disp.py (original) +++ branches/disp_spin_speed/test_suite/system_tests/relax_disp.py Tue Jun 17 18:24:27 2014 @@ -2234,9 +2234,9 @@ print("%-20s %20.15g %20.15g %20.15g\n" % ("chi2", spin4.chi2, spin70.chi2, spin71.chi2)) self.assertAlmostEqual(spin4.r2[r20_key1], 1.60463650370664, 2) self.assertAlmostEqual(spin4.r2[r20_key2], 1.63221675941434, 3) - self.assertAlmostEqual(spin4.pA, 0.818979078699935, 3) - self.assertAlmostEqual(spin4.dw, 5.07483389476542e-14, 3) - self.assertAlmostEqual(spin4.kex/10000, 2.29004732365492e-12/10000, 3) + #self.assertAlmostEqual(spin4.pA, 0.818979078699935, 3) # As dw (and kex) is zero, this parameter is not stable. + self.assertAlmostEqual(spin4.dw, 0.0, 6) + self.assertAlmostEqual(spin4.kex/10000, 0.0, 3) self.assertAlmostEqual(spin4.chi2, 26.7356711142038, 3) self.assertAlmostEqual(spin70.r2[r20_key1], 6.97268077496405, 3) self.assertAlmostEqual(spin70.r2[r20_key2], 9.41028133407727, 3) @@ -2481,17 +2481,17 @@ print("%-20s %20.15g %20.15g\n" % ("chi2", spin70.chi2, spin71.chi2)) # Checks for residue :70. - self.assertAlmostEqual(spin70.r2[r20_key1], 6.7436229263957) - self.assertAlmostEqual(spin70.r2[r20_key2], 6.57406788826655) - self.assertAlmostEqual(spin70.phi_ex, 0.31273301746411) - self.assertAlmostEqual(spin70.kex/1000, 4723.09901154387/1000) - self.assertAlmostEqual(spin70.chi2, 363.534044873483) + self.assertAlmostEqual(spin70.r2[r20_key1], 6.7436229263957, 5) + self.assertAlmostEqual(spin70.r2[r20_key2], 6.57406788826655, 5) + self.assertAlmostEqual(spin70.phi_ex, 0.31273301746411, 5) + self.assertAlmostEqual(spin70.kex/1000, 4723.09901154387/1000, 5) + self.assertAlmostEqual(spin70.chi2, 363.534044873483, 5) # Checks for residue :71. - self.assertAlmostEqual(spin71.r2[r20_key1], 5.00776657729728) - self.assertAlmostEqual(spin71.phi_ex, 0.0553787825650613) - self.assertAlmostEqual(spin71.kex/1000, 2781.72292994154/1000) - self.assertAlmostEqual(spin71.chi2, 17.0776399916287) + self.assertAlmostEqual(spin71.r2[r20_key1], 5.00776657729728, 5) + self.assertAlmostEqual(spin71.phi_ex, 0.0553787825650613, 5) + self.assertAlmostEqual(spin71.kex/1000, 2781.72292994154/1000, 5) + self.assertAlmostEqual(spin71.chi2, 17.0776399916287, 5) def test_hansen_cpmg_data_to_ns_cpmg_2site_3D(self): @@ -5213,37 +5213,37 @@ "0.06\n", "# nu_cpmg (Hz) R2eff (rad/s) Error \n", "# G10\n", - " 33.333 26.5355607871143 0.523610477116325\n", - " 66.667 25.2973524331805 0.487665741220049\n", - " 100 25.0947036140261 0.482043886467136\n", - " 133.333 25.1560327433112 0.483737728608539\n", - " 166.667 24.2721334175261 0.459945790439514\n", - " 200 24.0036412032756 0.452977319890459\n", - " 266.667 24.035113951682 0.453788066253567\n", - " 300 23.0476104002386 0.429103912055714\n", - " 333.333 22.9553030078664 0.426874596397214\n", - " 400 23.0615881066175 0.429442629362408\n", - " 466.667 22.2679905409231 0.410680961864409\n", - " 533.333 21.9985141882301 0.404523210473472\n", - " 666.667 21.1965157095504 0.386813617383113\n", - " 833.333 20.3093849837925 0.368260488789867\n", - " 1000 20.2827325260871 0.367719392568019\n", + " 33.333 26.53556078711 0.5236104771163\n", + " 66.667 25.29735243318 0.48766574122\n", + " 100 25.09470361403 0.4820438864671\n", + " 133.333 25.15603274331 0.4837377286085\n", + " 166.667 24.27213341753 0.4599457904395\n", + " 200 24.00364120328 0.4529773198905\n", + " 266.667 24.03511395168 0.4537880662536\n", + " 300 23.04761040024 0.4291039120557\n", + " 333.333 22.95530300787 0.4268745963972\n", + " 400 23.06158810662 0.4294426293624\n", + " 466.667 22.26799054092 0.4106809618644\n", + " 533.333 21.99851418823 0.4045232104735\n", + " 666.667 21.19651570955 0.3868136173831\n", + " 833.333 20.30938498379 0.3682604887899\n", + " 1000 20.28273252609 0.367719392568\n", "# D11\n", - " 33.333 24.7652026987816 0.502647580870618\n", - " 66.667 24.8773107447975 0.505875291690583\n", - " 100 24.9035781523886 0.506634855147857\n", - " 133.333 23.7782506151049 0.475195058386477\n", - " 166.667 23.68548762076 0.472701712863089\n", - " 200 23.5862965161838 0.47005173776785\n", - " 266.667 23.4773467118709 0.467160174404351\n", - " 300 24.0864749377186 0.483585556059788\n", - " 333.333 22.9831437102859 0.454291895080121\n", - " 400 22.8033936156766 0.449710788558694\n", - " 466.667 22.9163433536603 0.452583303787421\n", - " 533.333 22.5977414004565 0.444533431132359\n", - " 666.667 20.9177750759047 0.404695572604609\n", - " 833.333 20.7179255056613 0.400236383500742\n", - " 1000 19.5408000634922 0.37511127518532\n", + " 33.333 24.76520269878 0.5026475808706\n", + " 66.667 24.8773107448 0.5058752916906\n", + " 100 24.90357815239 0.5066348551479\n", + " 133.333 23.7782506151 0.4751950583865\n", + " 166.667 23.68548762076 0.4727017128631\n", + " 200 23.58629651618 0.4700517377679\n", + " 266.667 23.47734671187 0.4671601744044\n", + " 300 24.08647493772 0.4835855560598\n", + " 333.333 22.98314371029 0.4542918950801\n", + " 400 22.80339361568 0.4497107885587\n", + " 466.667 22.91634335366 0.4525833037874\n", + " 533.333 22.59774140046 0.4445334311324\n", + " 666.667 20.9177750759 0.4046955726046\n", + " 833.333 20.71792550566 0.4002363835007\n", + " 1000 19.54080006349 0.3751112751853\n", ] # Check data_set_600 @@ -5261,41 +5261,41 @@ "0.04\n", "# nu_cpmg (Hz) R2eff (rad/s) Error \n", "# G10\n", - " 50 22.2808430739251 0.294496634418347\n", - " 100 21.9349497776088 0.291036276830675\n", - " 150 21.09850032232 0.282892238351025\n", - " 200 20.8649396039739 0.280673785364574\n", - " 250 20.7528726975239 0.27961782050157\n", - " 300 20.2559715240636 0.275001354698909\n", - " 350 19.9217216346714 0.271955575650407\n", - " 400 19.9771205292184 0.272457105050968\n", - " 450 19.468070104149 0.267897212279303\n", - " 500 19.768754609467 0.270577484920253\n", - " 550 19.391613674016 0.267221696432671\n", - " 600 19.0394951769725 0.264141789969355\n", - " 650 19.1221881213238 0.264860505990111\n", - " 700 19.0103746145652 0.263889358468269\n", - " 800 18.8339516290404 0.262367432114342\n", - " 900 18.4752997243566 0.25931236046873\n", - " 1000 18.5252023120967 0.259734339403753\n", + " 50 22.28084307393 0.2944966344183\n", + " 100 21.93494977761 0.2910362768307\n", + " 150 21.09850032232 0.282892238351\n", + " 200 20.86493960397 0.2806737853646\n", + " 250 20.75287269752 0.2796178205016\n", + " 300 20.25597152406 0.2750013546989\n", + " 350 19.92172163467 0.2719555756504\n", + " 400 19.97712052922 0.272457105051\n", + " 450 19.46807010415 0.2678972122793\n", + " 500 19.76875460947 0.2705774849203\n", + " 550 19.39161367402 0.2672216964327\n", + " 600 19.03949517697 0.2641417899694\n", + " 650 19.12218812132 0.2648605059901\n", + " 700 19.01037461457 0.2638893584683\n", + " 800 18.83395162904 0.2623674321143\n", + " 900 18.47529972436 0.2593123604687\n", + " 1000 18.5252023121 0.2597343394038\n", "# D11\n", - " 50 22.1540389023659 0.328558837982667\n", - " 100 21.8094678174581 0.324718559871305\n", - " 150 21.7771541550532 0.324361526681963\n", - " 200 21.416474642345 0.320412202488137\n", - " 250 21.1709994082239 0.317761632595752\n", - " 300 21.0374003057687 0.316331649666449\n", - " 350 20.9539364828097 0.315442766517216\n", - " 400 20.9331139933186 0.315221543435985\n", - " 450 20.1821990522161 0.307384865529062\n", - " 500 19.9359906508457 0.304874469705735\n", - " 550 19.6847572545207 0.302342449911335\n", - " 600 19.3357543393369 0.29887419287975\n", - " 650 19.5391569219385 0.300888619685272\n", - " 700 19.2018754350981 0.297558776713363\n", - " 800 18.823609653682 0.293886692387814\n", - " 900 18.7186176123768 0.292879038013058\n", - " 1000 17.9587804928716 0.285734172115143\n", + " 50 22.15403890237 0.3285588379827\n", + " 100 21.80946781746 0.3247185598713\n", + " 150 21.77715415505 0.324361526682\n", + " 200 21.41647464235 0.3204122024881\n", + " 250 21.17099940822 0.3177616325958\n", + " 300 21.03740030577 0.3163316496664\n", + " 350 20.95393648281 0.3154427665172\n", + " 400 20.93311399332 0.315221543436\n", + " 450 20.18219905222 0.3073848655291\n", + " 500 19.93599065085 0.3048744697057\n", + " 550 19.68475725452 0.3023424499113\n", + " 600 19.33575433934 0.2988741928798\n", + " 650 19.53915692194 0.3008886196853\n", + " 700 19.2018754351 0.2975587767134\n", + " 800 18.82360965368 0.2938866923878\n", + " 900 18.71861761238 0.2928790380131\n", + " 1000 17.95878049287 0.2857341721151\n", ] # Check data_set_500