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)
r11058 - /1.3/test_suite/shared_data/diffusion_tensor/ellipsoid/