Author: bugman Date: Mon Mar 29 17:41:46 2010 New Revision: 11058 URL: http://svn.gna.org/viewcvs/relax?rev=11058&view=rev Log: The ellipsoidal diff tensor relaxation data was not fully regenerated in r11056. Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.600.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.700.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.800.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.600.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.700.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.800.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.600.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.700.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.800.out 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/generate_data.py Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.600.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.600.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.600.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.600.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 0.82228598209 0.04 -2 0.821060341443 0.04 -3 0.82889019805 0.04 +2 0.821058993186 0.04 +3 0.82888991271 0.04 4 0.82228598209 0.04 5 0.82228598209 0.04 -6 0.818227942257 0.04 -7 0.820868117757 0.04 +6 0.818228211652 0.04 +7 0.820868712991 0.04 8 0.82228598209 0.04 9 0.82228598209 0.04 -10 0.830497725601 0.04 -11 0.824338510238 0.04 +10 0.830503217838 0.04 +11 0.824339063981 0.04 12 0.82228598209 0.04 13 0.82228598209 0.04 -14 0.823481559888 0.04 -15 0.816218204051 0.04 +14 0.823483988757 0.04 +15 0.816216502214 0.04 16 0.82228598209 0.04 17 0.82228598209 0.04 -18 0.822941813739 0.04 -19 0.825975781106 0.04 +18 0.822940689722 0.04 +19 0.825976537857 0.04 20 0.82228598209 0.04 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.700.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.700.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.700.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.700.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 0.842037734102 0.04 -2 0.841231705956 0.04 -3 0.846502275199 0.04 +2 0.841230794371 0.04 +3 0.846502068227 0.04 4 0.842037734102 0.04 5 0.842037734102 0.04 -6 0.839331226897 0.04 -7 0.841077378767 0.04 +6 0.839331444951 0.04 +7 0.841077772996 0.04 8 0.842037734102 0.04 9 0.842037734102 0.04 -10 0.847587685239 0.04 -11 0.843414614029 0.04 +10 0.847591450295 0.04 +11 0.843415006077 0.04 12 0.842037734102 0.04 13 0.842037734102 0.04 -14 0.842846923799 0.04 -15 0.837984319837 0.04 +14 0.842848573275 0.04 +15 0.837983204894 0.04 16 0.842037734102 0.04 17 0.842037734102 0.04 -18 0.842458724993 0.04 -19 0.844553131037 0.04 +18 0.842457967421 0.04 +19 0.844553700124 0.04 20 0.842037734102 0.04 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.800.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.800.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.800.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/NOE.800.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 0.859008689407 0.04 -2 0.85845520155 0.04 -3 0.862132373921 0.04 +2 0.858454563738 0.04 +3 0.862132222326 0.04 4 0.859008689407 0.04 5 0.859008689407 0.04 -6 0.857132164417 0.04 -7 0.858336005057 0.04 +6 0.857132333336 0.04 +7 0.858336277043 0.04 8 0.859008689407 0.04 9 0.859008689407 0.04 -10 0.862891188059 0.04 -11 0.859966945773 0.04 +10 0.86289384749 0.04 +11 0.859967228443 0.04 12 0.859008689407 0.04 13 0.859008689407 0.04 -14 0.859575254757 0.04 -15 0.856195391108 0.04 +14 0.859576412343 0.04 +15 0.856194627435 0.04 16 0.859008689407 0.04 17 0.859008689407 0.04 -18 0.859292683176 0.04 -19 0.860778537151 0.04 +18 0.859292154288 0.04 +19 0.86077896261 0.04 20 0.859008689407 0.04 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.600.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.600.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.600.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.600.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 1.63462420768 0.0817312103838 -2 1.7368245531 0.0868412276549 -3 1.36393732556 0.068196866278 +2 1.73709225817 0.0868546129084 +3 1.36410697884 0.0682053489422 4 1.63462420768 0.0817312103838 5 1.63462420768 0.0817312103838 -6 1.86272319643 0.0931361598215 -7 1.67204890379 0.0836024451897 +6 1.8583801954 0.0929190097698 +7 1.66800717713 0.0834003588566 8 1.63462420768 0.0817312103838 9 1.63462420768 0.0817312103838 -10 1.28482806443 0.0642414032216 -11 1.54361848769 0.0771809243844 +10 1.28280184328 0.0641400921642 +11 1.54140668214 0.0770703341071 12 1.63462420768 0.0817312103838 13 1.63462420768 0.0817312103838 -14 1.59991717784 0.0799958588918 -15 1.92819992012 0.096409996006 +14 1.59753810177 0.0798769050887 +15 1.92555273018 0.096277636509 16 1.63462420768 0.0817312103838 17 1.63462420768 0.0817312103838 -18 1.56850577648 0.0784252888238 -19 1.54515088653 0.0772575443266 +18 1.56478874003 0.0782394370017 +19 1.54154970272 0.0770774851359 20 1.63462420768 0.0817312103838 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.700.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.700.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.700.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.700.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 1.35167967076 0.0675839835378 -2 1.43878990391 0.0719394951955 -3 1.11734735254 0.055867367627 +2 1.43901429681 0.0719507148403 +3 1.11748670008 0.055874335004 4 1.35167967076 0.0675839835378 5 1.35167967076 0.0675839835378 -6 1.54906742778 0.0774533713892 -7 1.3852815787 0.0692640789349 +6 1.54545551589 0.0772727757945 +7 1.38193185308 0.0690965926542 8 1.35167967076 0.0675839835378 9 1.35167967076 0.0675839835378 -10 1.05003835372 0.0525019176861 -11 1.27271966933 0.0636359834667 +10 1.04837419117 0.0524187095587 +11 1.27089518303 0.0635447591514 12 1.35167967076 0.0675839835378 13 1.35167967076 0.0675839835378 -14 1.32080927285 0.0660404636427 -15 1.60784216839 0.0803921084194 +14 1.31884084976 0.0659420424879 +15 1.60563866648 0.0802819333241 16 1.35167967076 0.0675839835378 17 1.35167967076 0.0675839835378 -18 1.29565685803 0.0647828429013 -19 1.27129885741 0.0635649428704 +18 1.2925884408 0.06462942204 +19 1.26833501856 0.063416750928 20 1.35167967076 0.0675839835378 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.800.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.800.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.800.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R1.800.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 1.15976097158 0.0579880485791 -2 1.23597059464 0.061798529732 -3 0.952616815655 0.0476308407827 +2 1.2361649084 0.0618082454198 +3 0.952735861563 0.0476367930781 4 1.15976097158 0.0579880485791 5 1.15976097158 0.0579880485791 -6 1.33421631763 0.0667108158817 -7 1.19016545562 0.0595082727811 +6 1.33110512525 0.0665552562627 +7 1.18728686143 0.0593643430715 8 1.15976097158 0.0579880485791 9 1.15976097158 0.0579880485791 -10 0.893798764787 0.0446899382394 -11 1.08986846447 0.0544934232234 +10 0.892377406001 0.0446188703001 +11 1.08830556271 0.0544152781353 12 1.15976097158 0.0579880485791 13 1.15976097158 0.0579880485791 -14 1.131996763 0.0565998381501 -15 1.38739228164 0.069369614082 +14 1.13030714196 0.0565153570979 +15 1.38549310827 0.0692746554136 16 1.15976097158 0.0579880485791 17 1.15976097158 0.0579880485791 -18 1.11095874827 0.0555479374133 -19 1.08700651565 0.0543503257823 +18 1.1083289214 0.05541644607 +19 1.08447165215 0.0542235826074 20 1.15976097158 0.0579880485791 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.600.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.600.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.600.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.600.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 13.222349429 0.661117471449 -2 12.1292540248 0.60646270124 -3 15.708139556 0.785406977801 +2 12.1306409034 0.606532045171 +3 15.710388824 0.7855194412 4 13.222349429 0.661117471449 5 13.222349429 0.661117471449 -6 11.1921864689 0.559609323445 -7 13.1243866997 0.656219334984 +6 11.1637994667 0.558189973337 +7 13.0933076385 0.654665381924 8 13.222349429 0.661117471449 9 13.222349429 0.661117471449 -10 16.6536796627 0.832683983133 -11 14.062836318 0.703141815898 +10 16.6312130802 0.831560654009 +11 14.0421868344 0.702109341719 12 13.222349429 0.661117471449 13 13.222349429 0.661117471449 -14 13.4890735542 0.674453677711 -15 10.7838719466 0.539193597332 +14 13.4700143928 0.673500719641 +15 10.7669684986 0.53834842493 16 13.222349429 0.661117471449 17 13.222349429 0.661117471449 -18 14.0315190566 0.701575952828 -19 13.8142738333 0.690713691666 +18 13.997611759 0.699880587951 +19 13.7796912638 0.688984563189 20 13.222349429 0.661117471449 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.700.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.700.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.700.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.700.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 14.2845121412 0.714225607058 -2 13.0720666564 0.653603332822 -3 17.0447807799 0.852239038996 +2 13.0735531086 0.65367765543 +3 17.0472252614 0.852361263069 4 14.2845121412 0.714225607058 5 14.2845121412 0.714225607058 -6 12.0293039773 0.601465198867 -7 14.173121139 0.708656056949 +6 11.9987418225 0.599937091126 +7 14.1395693649 0.706978468244 8 14.2845121412 0.714225607058 9 14.2845121412 0.714225607058 -10 18.0924483346 0.90462241673 -11 15.2176568621 0.760882843105 +10 18.0680786599 0.903403932994 +11 15.1953036252 0.75976518126 12 14.2845121412 0.714225607058 13 14.2845121412 0.714225607058 -14 14.5809639547 0.729048197734 -15 11.5744083382 0.57872041691 +14 14.5603763569 0.728018817847 +15 11.5562170295 0.577810851477 16 14.2845121412 0.714225607058 17 14.2845121412 0.714225607058 -18 15.1809919448 0.759049597238 -19 14.9433660479 0.747168302397 +18 15.1442977589 0.757214887943 +19 14.9059190498 0.745295952491 20 14.2845121412 0.714225607058 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.800.out URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.800.out?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.800.out (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/R2.800.out Mon Mar 29 17:41:46 2010 @@ -1,20 +1,20 @@ 1 15.5791516745 0.778957583726 -2 14.2323749255 0.711618746273 -3 18.6483954521 0.932419772603 +2 14.2339865277 0.711699326385 +3 18.6510726943 0.932553634715 4 15.5791516745 0.778957583726 5 15.5791516745 0.778957583726 -6 13.0708234714 0.653541173569 -7 15.452928642 0.7726464321 +6 13.0375752384 0.651878761919 +7 15.4163556069 0.770817780344 8 15.5791516745 0.778957583726 9 15.5791516745 0.778957583726 -10 19.8112440058 0.990562200288 -11 16.6166746687 0.830833733433 +10 19.7845888177 0.989229440887 +11 16.5922605028 0.829613025139 12 15.5791516745 0.778957583726 13 15.5791516745 0.778957583726 -14 15.9091946902 0.795459734508 -15 12.5633443921 0.628167219604 +14 15.8867433874 0.794337169371 +15 12.5435603053 0.627178015266 16 15.5791516745 0.778957583726 17 15.5791516745 0.778957583726 -18 16.5740812394 0.82870406197 -19 16.3136668083 0.815683340415 +18 16.5340124617 0.826700623085 +19 16.2727576208 0.813637881039 20 15.5791516745 0.778957583726 Modified: 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/generate_data.py URL: http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/generate_data.py?rev=11058&r1=11057&r2=11058&view=diff ============================================================================== --- 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/generate_data.py (original) +++ 1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/generate_data.py Mon Mar 29 17:41:46 2010 @@ -52,6 +52,5 @@ vectors = generate_data.pdb(file_name='uniform.pdb', inc=5) # The relaxation data. -#for i in range(len(frq)): -for i in range(1): +for i in range(len(frq)): generate_data.ri_data(Dx=Dx, Dy=Dy, Dz=Dz, R=R, vectors=vectors, frq_label=str(int(frq[i])), wH=wH[i], csa=csa)