Author: bugman
Date: Wed Nov 13 10:04:28 2013
New Revision: 21412
URL: http://svn.gna.org/viewcvs/relax?rev=21412&view=rev
Log:
Renamed the propylene carbonate files to the correct name of pyrotartaric
anhydride.
Added:
trunk/test_suite/shared_data/align_data/pyrotartaric_anhydride_rdcs
- copied unchanged from r21411,
trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs
trunk/test_suite/shared_data/structures/pyrotartaric_anhydride.pdb
- copied unchanged from r21411,
trunk/test_suite/shared_data/structures/propylene_carbonate.pdb
Removed:
trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs
trunk/test_suite/shared_data/structures/propylene_carbonate.pdb
Removed: trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs?rev=21411&view=auto
==============================================================================
--- trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs
(original)
+++ trunk/test_suite/shared_data/align_data/propylene_carbonate_rdcs (removed)
@@ -1,44 +1,0 @@
-#spin_id1 spin_id2 RDC abs(T)
abs(J) J_sign dist
-#@9 @10 22.76303880266 147.25303880266
124.49000000000 1 1.089841
-#@9 @11 -14.90302123027 108.71697876973
123.62000000000 1 1.090724
-#@9 @12 13.29511331547 135.81511331547
122.52000000000 1 1.091948
-@9 @10 1 1 1
1 1.089841
-@9 @11 1 1 1
1 1.090724
-@9 @12 1 1 1
1 1.091948
-@9 @Q9 7.051710295953332 130.59171029595333
123.54000000000 1 1.090837
-@4 @6 14.64956993990 141.23956993990
126.59000000000 1 1.095136
-@5 @7 -9.80224941614 117.98775058386
127.79000000000 1 1.093495
-@5 @8 4.49085022708 138.87085022708
134.38000000000 1 1.088982
-@1 @6 1.16041049951 2.16041049951
1.00000000000 1 2.996136
-@3 @6 0.57071216172 6.81928783828
7.39000000000 -1 2.091217
-@5 @6 3.68667449742 0.46667449742
3.22000000000 -1 2.163545
-@9 @6 -2.26063357144 7.18063357144
4.92000000000 -1 2.150225
-@1 @7 -4.77232431456 11.97232431456
7.20000000000 -1 2.114901
-@3 @7 -0.17007443173 0.55992556827
0.73000000000 1 3.043440
-@4 @7 2.37501105989 0.82498894011
3.20000000000 -1 2.192949
-@9 @7 1.64523216045 7.67523216045
6.03000000000 1 2.673710
-@1 @8 -0.94447557779 6.19447557779
5.25000000000 -1 2.139021
-@3 @8 0.06213688971 6.42213688971
6.36000000000 1 3.252832
-@4 @8 1.48958862680 0.14958862680
1.34000000000 -1 2.219687
-@9 @8 0.21349779284 1.16349779284
0.95000000000 1 3.256413
-@3 @Q9 -1.2400897128766667 4.472910287123334
5.71300000000 1 9999.0
-@4 @Q9 -1.8997427023766667 5.669742702376667
3.77000000000 -1 9999.0
-@5 @Q9 -0.0129325208733333 4.917067479126667
4.93000000000 1 9999.0
-#@3 @10 -0.89720954952 1.16279045048
2.06000000000 1 2.778083
-#@4 @10 0.40534850610 3.44465149390
3.85000000000 -1 2.168145
-#@5 @10 0.45779735990 10.76779735990
10.31000000000 1 3.527661
-#@3 @11 -0.87177225738 11.85822774262
12.73000000000 1 3.473732
-#@4 @11 -3.87776069286 7.43776069286
3.56000000000 -1 2.159521
-#@5 @11 -0.20558867187 1.19441132813
1.40000000000 1 2.888372
-#@3 @12 -1.95128733173 0.39871266827
2.35000000000 1 2.826109
-#@4 @12 -2.22681592037 6.12681592037
3.90000000000 -1 2.173800
-#@5 @12 -0.29100625065 2.78899374935
3.08000000000 1 2.849230
-@3 @10 1 1 1
1 2.778083
-@4 @10 1 1 1
1 2.168145
-@5 @10 1 1 1
1 3.527661
-@3 @11 1 1 1
1 3.473732
-@4 @11 1 1 1
1 2.159521
-@5 @11 1 1 1
1 2.888372
-@3 @12 1 1 1
1 2.826109
-@4 @12 1 1 1
1 2.173800
-@5 @12 1 1 1
1 2.849230
Removed: trunk/test_suite/shared_data/structures/propylene_carbonate.pdb
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/propylene_carbonate.pdb?rev=21411&view=auto
==============================================================================
--- trunk/test_suite/shared_data/structures/propylene_carbonate.pdb (original)
+++ trunk/test_suite/shared_data/structures/propylene_carbonate.pdb (removed)
@@ -1,31 +1,0 @@
-TITLE Required
-REMARK 1 File created by GaussView 5.0.8
-HETATM 1 C 0 1.460 0.132 -0.036
C
-HETATM 2 O 0 0.770 -1.072 -0.099
O
-HETATM 3 C 0 -0.593 -0.877 0.091
C
-HETATM 4 C 0 -0.866 0.579 0.421
C
-HETATM 5 C 0 0.478 1.263 0.142
C
-HETATM 6 H 0 -1.073 0.596 1.496
H
-HETATM 7 H 0 0.463 1.839 -0.787
H
-HETATM 8 H 0 0.821 1.929 0.933
H
-HETATM 9 C 0 -2.076 1.138 -0.327
C
-HETATM 10 H 0 -2.968 0.551 -0.109
H
-HETATM 11 H 0 -2.260 2.169 -0.020
H
-HETATM 12 H 0 -1.910 1.126 -1.406
H
-HETATM 13 O 0 -1.355 -1.790 0.003
O
-HETATM 14 O 0 2.648 0.159 -0.135
O
-END
-CONECT 1 2 5 14
-CONECT 2 1 3
-CONECT 3 2 4 13
-CONECT 4 3 5 6 9
-CONECT 5 4 1 7 8
-CONECT 6 4
-CONECT 7 5
-CONECT 8 5
-CONECT 9 4 10 11 12
-CONECT 10 9
-CONECT 11 9
-CONECT 12 9
-CONECT 13 3
-CONECT 14 1
r21412 - in /trunk/test_suite/shared_data: align_data/ structures/