Author: bugman
Date: Thu Nov 14 13:44:17 2013
New Revision: 21446
URL: http://svn.gna.org/viewcvs/relax?rev=21446&view=rev
Log:
Updated a number of RDC test suite data files to have quotation marks around
the spin IDs.
This is to allow the molecule identifier to be present while not being
mistaken for a comment line.
Modified:
trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_0
trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_2
trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_3
trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_0
trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_2
trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_3
Modified: trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_0
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_0?rev=21446&r1=21445&r2=21446&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_0
(original)
+++ trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_0 Thu
Nov 14 13:44:17 2013
@@ -1,14 +1,14 @@
# spin_id1 spin_id2 rdc
-#LE:900@C1 #LE:900@H1 -30.6718937547
-#LE:900@C2 #LE:900@H2 -31.3072461471
-#LE:900@C3 #LE:900@H3 -29.3581219617
-#LE:900@C4 #LE:900@H4 -7.23597774228
-#LE:900@C6 #LE:900@H6 -10.0578479894
-#LE:900@C6 #LE:900@H7 15.0850638783
-#LE:900@C7 #LE:900@H12 -45.5625894054
-#LE:900@C8 #LE:900@H13 -42.8166244112
-#LE:900@C9 #LE:900@H14 -41.0193547477
-#LE:900@C10 #LE:900@H15 -25.3613184506
-#LE:900@C11 #LE:900@H16 -44.1129977796
-#LE:900@C12 #LE:900@H17 -51.7761472044
-#LE:900@C12 #LE:900@H18 39.1961575067
+"#LE:900@C1" "#LE:900@H1" -30.6718937547
+"#LE:900@C2" "#LE:900@H2" -31.3072461471
+"#LE:900@C3" "#LE:900@H3" -29.3581219617
+"#LE:900@C4" "#LE:900@H4" -7.23597774228
+"#LE:900@C6" "#LE:900@H6" -10.0578479894
+"#LE:900@C6" "#LE:900@H7" 15.0850638783
+"#LE:900@C7" "#LE:900@H12" -45.5625894054
+"#LE:900@C8" "#LE:900@H13" -42.8166244112
+"#LE:900@C9" "#LE:900@H14" -41.0193547477
+"#LE:900@C10" "#LE:900@H15" -25.3613184506
+"#LE:900@C11" "#LE:900@H16" -44.1129977796
+"#LE:900@C12" "#LE:900@H17" -51.7761472044
+"#LE:900@C12" "#LE:900@H18" 39.1961575067
Modified: trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_2?rev=21446&r1=21445&r2=21446&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_2
(original)
+++ trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_2 Thu
Nov 14 13:44:17 2013
@@ -1,14 +1,14 @@
# spin_id1 spin_id2 rdc
-#LE:900@C1 #LE:900@H1 -0.0573863409727
-#LE:900@C2 #LE:900@H2 -0.0456503983987
-#LE:900@C3 #LE:900@H3 -0.0748735144504
-#LE:900@C4 #LE:900@H4 0.0990561432146
-#LE:900@C6 #LE:900@H6 0.0691138041162
-#LE:900@C6 #LE:900@H7 0.150459542934
-#LE:900@C7 #LE:900@H12 0.0212758170053
-#LE:900@C8 #LE:900@H13 0.0371320364642
-#LE:900@C9 #LE:900@H14 0.0473403903624
-#LE:900@C10 #LE:900@H15 0.128745838536
-#LE:900@C11 #LE:900@H16 0.0109064079894
-#LE:900@C12 #LE:900@H17 -0.129109886586
-#LE:900@C12 #LE:900@H18 0.173761973592
+"#LE:900@C1" "#LE:900@H1" -0.0573863409727
+"#LE:900@C2" "#LE:900@H2" -0.0456503983987
+"#LE:900@C3" "#LE:900@H3" -0.0748735144504
+"#LE:900@C4" "#LE:900@H4" 0.0990561432146
+"#LE:900@C6" "#LE:900@H6" 0.0691138041162
+"#LE:900@C6" "#LE:900@H7" 0.150459542934
+"#LE:900@C7" "#LE:900@H12" 0.0212758170053
+"#LE:900@C8" "#LE:900@H13" 0.0371320364642
+"#LE:900@C9" "#LE:900@H14" 0.0473403903624
+"#LE:900@C10" "#LE:900@H15" 0.128745838536
+"#LE:900@C11" "#LE:900@H16" 0.0109064079894
+"#LE:900@C12" "#LE:900@H17" -0.129109886586
+"#LE:900@C12" "#LE:900@H18" 0.173761973592
Modified: trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_3
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_3?rev=21446&r1=21445&r2=21446&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_3
(original)
+++ trunk/test_suite/shared_data/align_data/metal_pos_opt/missing_rdc_3 Thu
Nov 14 13:44:17 2013
@@ -1,13 +1,13 @@
# spin_id1 spin_id2 rdc
-#LE:900@C1 #LE:900@H1 22.9441500289
-#LE:900@C2 #LE:900@H2 23.3632315651
-#LE:900@C3 #LE:900@H3 25.948323446
-#LE:900@C4 #LE:900@H4 6.95538030496
-#LE:900@C6 #LE:900@H6 4.13016519884
-#LE:900@C6 #LE:900@H7 -16.3210127245
-#LE:900@C7 #LE:900@H12 1.78406708705
-#LE:900@C8 #LE:900@H13 7.22832419324
-#LE:900@C9 #LE:900@H14 8.271072502
-#LE:900@C11 #LE:900@H16 -7.40361858047
-#LE:900@C12 #LE:900@H17 15.7183173025
-#LE:900@C12 #LE:900@H18 -6.91824974377
+"#LE:900@C1" "#LE:900@H1" 22.9441500289
+"#LE:900@C2" "#LE:900@H2" 23.3632315651
+"#LE:900@C3" "#LE:900@H3" 25.948323446
+"#LE:900@C4" "#LE:900@H4" 6.95538030496
+"#LE:900@C6" "#LE:900@H6" 4.13016519884
+"#LE:900@C6" "#LE:900@H7" -16.3210127245
+"#LE:900@C7" "#LE:900@H12" 1.78406708705
+"#LE:900@C8" "#LE:900@H13" 7.22832419324
+"#LE:900@C9" "#LE:900@H14" 8.271072502
+"#LE:900@C11" "#LE:900@H16" -7.40361858047
+"#LE:900@C12" "#LE:900@H17" 15.7183173025
+"#LE:900@C12" "#LE:900@H18" -6.91824974377
Modified: trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_0
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_0?rev=21446&r1=21445&r2=21446&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_0
(original)
+++ trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_0 Thu
Nov 14 13:44:17 2013
@@ -1,6 +1,6 @@
# spin_id1 spin_id2 rdc
-#LE:6@C6 #LE:6@H6 10.3983672178
-#LE:7@C5 #LE:7@H5 15.3349487063
-#LE:10@C6 #LE:10@H6 -6.81896082858
-#LE:10@C2' #LE:10@H2' 51.177341046
-#LE:22@C8 #LE:22@H8 38.7469686995
+"#LE:6@C6" "#LE:6@H6" 10.3983672178
+"#LE:7@C5" "#LE:7@H5" 15.3349487063
+"#LE:10@C6" "#LE:10@H6" -6.81896082858
+"#LE:10@C2'" "#LE:10@H2'" 51.177341046
+"#LE:22@C8" "#LE:22@H8" 38.7469686995
Modified: trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_2
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_2?rev=21446&r1=21445&r2=21446&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_2
(original)
+++ trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_2 Thu
Nov 14 13:44:17 2013
@@ -1,23 +1,23 @@
# spin_id1 spin_id2 rdc
-#LE:6@C6 #LE:6@H6 0.0107456106808
-#LE:7@C5 #LE:7@H5 -0.212777137195
-#LE:8@C1' #LE:8@H1' 0.247547718982
-#LE:8@C2' #LE:8@H2'' 0.042124481955
-#LE:8@C5 #LE:8@H5 0.0178371365634
-#LE:8@C6 #LE:8@H6 0.25915275743
-#LE:10@C6 #LE:10@H6 -0.175004519204
-#LE:10@C2' #LE:10@H2' 0.345567246532
-#LE:15@C1' #LE:15@H1' 0.0231268792827
-#LE:15@C2' #LE:15@H2' 0.304016902442
-#LE:15@C2' #LE:15@H2'' -0.24039306793
-#LE:15@C8 #LE:15@H8 -0.160277226544
-#LE:16@C5 #LE:16@H5 0.0311487754097
-#LE:16@C6 #LE:16@H6 -0.176720802783
-#LE:16@C1' #LE:16@H1' -0.211760401308
-#LE:16@C2' #LE:16@H2'' 0.0527348467024
-#LE:22@C8 #LE:22@H8 -0.0762353899291
-#LE:23@C6 #LE:23@H6 0.266365948969
-#LE:23@C1' #LE:23@H1' -0.0756773207615
-#LE:23@C7 #LE:23@H71 0.204681559484
-#LE:23@C7 #LE:23@H72 -0.0315305938414
-#LE:23@C7 #LE:23@H73 -0.00915324624338
+"#LE:6@C6" "#LE:6@H6" 0.0107456106808
+"#LE:7@C5" "#LE:7@H5" -0.212777137195
+"#LE:8@C1'" "#LE:8@H1'" 0.247547718982
+"#LE:8@C2'" "#LE:8@H2''" 0.042124481955
+"#LE:8@C5" "#LE:8@H5" 0.0178371365634
+"#LE:8@C6" "#LE:8@H6" 0.25915275743
+"#LE:10@C6" "#LE:10@H6" -0.175004519204
+"#LE:10@C2'" "#LE:10@H2'" 0.345567246532
+"#LE:15@C1'" "#LE:15@H1'" 0.0231268792827
+"#LE:15@C2'" "#LE:15@H2'" 0.304016902442
+"#LE:15@C2'" "#LE:15@H2''" -0.24039306793
+"#LE:15@C8" "#LE:15@H8" -0.160277226544
+"#LE:16@C5" "#LE:16@H5" 0.0311487754097
+"#LE:16@C6" "#LE:16@H6" -0.176720802783
+"#LE:16@C1'" "#LE:16@H1'" -0.211760401308
+"#LE:16@C2'" "#LE:16@H2''" 0.0527348467024
+"#LE:22@C8" "#LE:22@H8" -0.0762353899291
+"#LE:23@C6" "#LE:23@H6" 0.266365948969
+"#LE:23@C1'" "#LE:23@H1'" -0.0756773207615
+"#LE:23@C7" "#LE:23@H71" 0.204681559484
+"#LE:23@C7" "#LE:23@H72" -0.0315305938414
+"#LE:23@C7" "#LE:23@H73" -0.00915324624338
Modified: trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_3
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_3?rev=21446&r1=21445&r2=21446&view=diff
==============================================================================
--- trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_3
(original)
+++ trunk/test_suite/shared_data/align_data/missing_data/missing_rdc_3 Thu
Nov 14 13:44:17 2013
@@ -1,22 +1,22 @@
# spin_id1 spin_id2 rdc
-#LE:6@C6 #LE:6@H6 14.268682575
-#LE:7@C5 #LE:7@H5 -20.225074817
-#LE:8@C1' #LE:8@H1' 28.0630776487
-#LE:8@C2' #LE:8@H2'' 1.33941177385
-#LE:8@C5 #LE:8@H5 15.6268372857
-#LE:8@C6 #LE:8@H6 1.12644046401
-#LE:10@C6 #LE:10@H6 20.1833222731
-#LE:15@C1' #LE:15@H1' 20.9872597223
-#LE:15@C2' #LE:15@H2' 27.505366357
-#LE:15@C2' #LE:15@H2'' -22.7414522597
-#LE:15@C8 #LE:15@H8 27.6137797145
-#LE:16@C5 #LE:16@H5 22.8118166891
-#LE:16@C6 #LE:16@H6 18.2695929695
-#LE:16@C1' #LE:16@H1' -43.1251084663
-#LE:16@C2' #LE:16@H2'' 0.146804034617
-#LE:22@C8 #LE:22@H8 -40.0657892815
-#LE:23@C6 #LE:23@H6 -3.41156636636
-#LE:23@C1' #LE:23@H1' -49.0219991295
-#LE:23@C7 #LE:23@H71 27.6105778706
-#LE:23@C7 #LE:23@H72 -0.316148069696
-#LE:23@C7 #LE:23@H73 14.8961184878
+"#LE:6@C6" "#LE:6@H6" 14.268682575
+"#LE:7@C5" "#LE:7@H5" -20.225074817
+"#LE:8@C1'" "#LE:8@H1'" 28.0630776487
+"#LE:8@C2'" "#LE:8@H2''" 1.33941177385
+"#LE:8@C5" "#LE:8@H5" 15.6268372857
+"#LE:8@C6" "#LE:8@H6" 1.12644046401
+"#LE:10@C6" "#LE:10@H6" 20.1833222731
+"#LE:15@C1'" "#LE:15@H1'" 20.9872597223
+"#LE:15@C2'" "#LE:15@H2'" 27.505366357
+"#LE:15@C2'" "#LE:15@H2''" -22.7414522597
+"#LE:15@C8" "#LE:15@H8" 27.6137797145
+"#LE:16@C5" "#LE:16@H5" 22.8118166891
+"#LE:16@C6" "#LE:16@H6" 18.2695929695
+"#LE:16@C1'" "#LE:16@H1'" -43.1251084663
+"#LE:16@C2'" "#LE:16@H2''" 0.146804034617
+"#LE:22@C8" "#LE:22@H8" -40.0657892815
+"#LE:23@C6" "#LE:23@H6" -3.41156636636
+"#LE:23@C1'" "#LE:23@H1'" -49.0219991295
+"#LE:23@C7" "#LE:23@H71" 27.6105778706
+"#LE:23@C7" "#LE:23@H72" -0.316148069696
+"#LE:23@C7" "#LE:23@H73" 14.8961184878
r21446 - in /trunk/test_suite/shared_data/align_data: metal_pos_opt/ missing_data/