Author: bugman
Date: Mon Jun 11 20:20:01 2012
New Revision: 16855
URL: http://svn.gna.org/viewcvs/relax?rev=16855&view=rev
Log:
Converted some of the test suite RDC data to use the double spin ID format
for interatomic data.
Modified:
branches/interatomic/test_suite/shared_data/align_data/CaM/rdc_dy
branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc
branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc_rand
branches/interatomic/test_suite/shared_data/rdc_data/PAN_phthalic_acid
Modified: branches/interatomic/test_suite/shared_data/align_data/CaM/rdc_dy
URL:
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/shared_data/align_data/CaM/rdc_dy?rev=16855&r1=16854&r2=16855&view=diff
==============================================================================
--- branches/interatomic/test_suite/shared_data/align_data/CaM/rdc_dy
(original)
+++ branches/interatomic/test_suite/shared_data/align_data/CaM/rdc_dy Mon Jun
11 20:20:01 2012
@@ -1,16 +1,16 @@
-# res_num spin_name rdc error
- 4 N -6.41 1.0
- 5 N -21.55 1.0
- 7 N 8.25 1.0
- 12 N -9.12 1.0
- 33 N -30.02 1.0
- 35 N -37.07 1.0
- 45 N 3.33 1.0
- 46 N -2.04 1.0
- 79 N -2.33 1.0
- 80 N -3.61 1.0
- 82 N -5.77 1.0
- 87 N -32.93 1.0
- 88 N -13.49 1.0
- 96 N 12.33 1.0
- 101 N 21.21 1.0
+# spin_id1 spin_id2 rdc error
+:4@N :4@H -6.41 1.0
+:5@N :5@H -21.55 1.0
+:7@N :7@H 8.25 1.0
+:12@N :12@H -9.12 1.0
+:33@N :33@H -30.02 1.0
+:35@N :35@H -37.07 1.0
+:45@N :45@H 3.33 1.0
+:46@N :46@H -2.04 1.0
+:79@N :79@H -2.33 1.0
+:80@N :80@H -3.61 1.0
+:82@N :82@H -5.77 1.0
+:87@N :87@H -32.93 1.0
+:88@N :88@H -13.49 1.0
+:96@N :96@H 12.33 1.0
+:101@N :101@H 21.21 1.0
Modified: branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc
URL:
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc?rev=16855&r1=16854&r2=16855&view=diff
==============================================================================
--- branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc
(original)
+++ branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc Mon
Jun 11 20:20:01 2012
@@ -1,29 +1,29 @@
-bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
5.59633342475
-bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
13.31357940769
-bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
7.03826972130
-bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-3.39286328073
-bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-2.09118060289
-bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
11.44314950665
-bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
-9.06351706695
-bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
2.33713806872
-bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
-5.81432510092
-bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
13.10212128419
-bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
2.52845064335
-bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
-4.70528375938
-bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
4.07965480340
-bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
6.28030444828
-bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-4.69179757106
-bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-2.34216201798
-bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
3.89567105101
-bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-5.51427513007
-bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
0.72184322202
-bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
3.81502890358
-bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
-10.88354253947
-bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
-1.66151988717
-bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
4.29930397984
-bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
4.46950447650
-bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
6.99742077188
-bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
-2.27879506276
-bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
3.64303288709
-bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
6.83945430255
-bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
-3.19585334782
+:83@N :83@H 5.59633342475
+:84@N :84@H 13.31357940769
+:85@N :85@H 7.03826972130
+:111@N :111@H -3.39286328073
+:112@N :112@H -2.09118060289
+:113@N :113@H 11.44314950665
+:114@N :114@H -9.06351706695
+:115@N :115@H 2.33713806872
+:116@N :116@H -5.81432510092
+:117@N :117@H 13.10212128419
+:118@N :118@H 2.52845064335
+:119@N :119@H -4.70528375938
+:120@N :120@H 4.07965480340
+:121@N :121@H 6.28030444828
+:122@N :122@H -4.69179757106
+:123@N :123@H -2.34216201798
+:124@N :124@H 3.89567105101
+:126@N :126@H -5.51427513007
+:127@N :127@H 0.72184322202
+:128@N :128@H 3.81502890358
+:130@N :130@H -10.88354253947
+:131@N :131@H -1.66151988717
+:132@N :132@H 4.29930397984
+:143@N :143@H 4.46950447650
+:144@N :144@H 6.99742077188
+:145@N :145@H -2.27879506276
+:146@N :146@H 3.64303288709
+:147@N :147@H 6.83945430255
+:148@N :148@H -3.19585334782
Modified:
branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc_rand
URL:
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc_rand?rev=16855&r1=16854&r2=16855&view=diff
==============================================================================
--- branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc_rand
(original)
+++ branches/interatomic/test_suite/shared_data/align_data/CaM/synth_rdc_rand
Mon Jun 11 20:20:01 2012
@@ -1,29 +1,29 @@
-bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
3.50041894608
-bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
15.05885228596
-bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
6.60052138912
-bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-3.42652425216
-bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-3.10233875314
-bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
9.94189222624
-bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
-8.91932696050
-bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
2.37098524736
-bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
-6.37585104623
-bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
13.95994434173
-bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
3.68281325404
-bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
-5.26983616680
-bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
4.65264001333
-bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
7.50520868831
-bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-4.65128051324
-bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-1.72468012783
-bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
5.52289680809
-bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-2.52580362597
-bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
1.60602730741
-bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
2.98160534379
-bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
-11.10811280331
-bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
-1.13840203230
-bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
4.52587502438
-bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
4.39042119515
-bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
5.61796380031
-bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
-2.93824952863
-bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
1.77384593911
-bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
7.98066753298
-bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
-2.77632582621
+:83@N :83@H 3.50041894608
+:84@N :84@H 15.05885228596
+:85@N :85@H 6.60052138912
+:111@N :111@H -3.42652425216
+:112@N :112@H -3.10233875314
+:113@N :113@H 9.94189222624
+:114@N :114@H -8.91932696050
+:115@N :115@H 2.37098524736
+:116@N :116@H -6.37585104623
+:117@N :117@H 13.95994434173
+:118@N :118@H 3.68281325404
+:119@N :119@H -5.26983616680
+:120@N :120@H 4.65264001333
+:121@N :121@H 7.50520868831
+:122@N :122@H -4.65128051324
+:123@N :123@H -1.72468012783
+:124@N :124@H 5.52289680809
+:126@N :126@H -2.52580362597
+:127@N :127@H 1.60602730741
+:128@N :128@H 2.98160534379
+:130@N :130@H -11.10811280331
+:131@N :131@H -1.13840203230
+:132@N :132@H 4.52587502438
+:143@N :143@H 4.39042119515
+:144@N :144@H 5.61796380031
+:145@N :145@H -2.93824952863
+:146@N :146@H 1.77384593911
+:147@N :147@H 7.98066753298
+:148@N :148@H -2.77632582621
Modified:
branches/interatomic/test_suite/shared_data/rdc_data/PAN_phthalic_acid
URL:
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/shared_data/rdc_data/PAN_phthalic_acid?rev=16855&r1=16854&r2=16855&view=diff
==============================================================================
--- branches/interatomic/test_suite/shared_data/rdc_data/PAN_phthalic_acid
(original)
+++ branches/interatomic/test_suite/shared_data/rdc_data/PAN_phthalic_acid
Mon Jun 11 20:20:01 2012
@@ -1,21 +1,21 @@
-#proton rdc
-@H1 -19.11
-@H2 -15.68
-@H3 -15.05
-@H4 -17.8
-@H5 -1.58
-@H6 4.6
-@H8 12.54
-@H9 7.38
-@H10 16.97
-@H11 17.26
-@H12 6.65
-@H13 13.28
-@H14 -14.84
-@H15 15.73
-@Q7 1.06
-@H19 -12.74
-@Q9 -3.05
-@H26 16.75
-@H27 1.17
-@H28 -13.86
+#proton carbon rdc
+@H1 @C16 -19.11
+@H2 @C15 -15.68
+@H3 @C14 -15.05
+@H4 @C13 -17.80
+@H5 @C21 -1.58
+@H6 @C20 4.60
+@H8 @C2 12.54
+@H9 @C2 7.38
+@H10 @C3 16.97
+@H11 @C4 17.26
+@H12 @C5 6.65
+@H13 @C5 13.28
+@H14 @C6 -14.84
+@H15 @C6 15.73
+@Q7 @C7 1.06
+@H19 @C8 -12.74
+@Q9 @C9 -3.05
+@H26 @C19 16.75
+@H27 @C23 1.17
+@H28 @C23 -13.86
r16855 - in /branches/interatomic/test_suite/shared_data: align_data/CaM/ rdc_data/