Author: bugman
Date: Tue Feb 10 14:33:11 2009
New Revision: 8768
URL: http://svn.gna.org/viewcvs/relax?rev=8768&view=rev
Log:
The spins from 'unresolved' are now removed from the RDC and PCS lists.
Modified:
1.3/test_suite/shared_data/align_data/CaM/generate_data.py
1.3/test_suite/shared_data/align_data/CaM/synth_pcs
1.3/test_suite/shared_data/align_data/CaM/synth_rdc
Modified: 1.3/test_suite/shared_data/align_data/CaM/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/generate_data.py?rev=8768&r1=8767&r2=8768&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/generate_data.py (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/generate_data.py Tue Feb 10
14:33:11 2009
@@ -66,6 +66,9 @@
# Load all atoms as spins.
structure.load_spins()
+# Deselect unresolved residues.
+deselect.read(file='unresolved', mol_name_col=0, res_num_col=1,
res_name_col=2, spin_num_col=3, spin_name_col=4)
+
# Calculate NH bond vectors for the N spins.
structure.vectors('H', spin_id='@N')
@@ -79,6 +82,10 @@
# Loop over the N spins.
for spin, mol, res_num, res_name in spin_loop(full_info=True):
+ # Skip deselected spins.
+ if not spin.select:
+ continue
+
# Skip calciums.
if spin.name == "CA":
continue
Modified: 1.3/test_suite/shared_data/align_data/CaM/synth_pcs
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/synth_pcs?rev=8768&r1=8767&r2=8768&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/synth_pcs (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/synth_pcs Tue Feb 10 14:33:11
2009
@@ -5,58 +5,8 @@
bax_C_1J7P_N_H_Ca_mol1 84 GLU 39 H
1.6733124056
bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
3.775762364
bax_C_1J7P_N_H_Ca_mol1 85 ILE 53 H
3.3129061664
-bax_C_1J7P_N_H_Ca_mol1 86 ARG 64 N
4.5903697933
bax_C_1J7P_N_H_Ca_mol1 86 ARG 75 H
3.6979682065
-bax_C_1J7P_N_H_Ca_mol1 87 GLU 88 N
1.7330326586
-bax_C_1J7P_N_H_Ca_mol1 87 GLU 97 H
1.7112929931
-bax_C_1J7P_N_H_Ca_mol1 88 ALA 103 N
3.7030096051
-bax_C_1J7P_N_H_Ca_mol1 88 ALA 108 H
3.6771388594
-bax_C_1J7P_N_H_Ca_mol1 89 PHE 113 N
11.413098565
-bax_C_1J7P_N_H_Ca_mol1 89 PHE 124 H
9.2969073354
-bax_C_1J7P_N_H_Ca_mol1 90 ARG 133 N
4.1679034338
-bax_C_1J7P_N_H_Ca_mol1 90 ARG 144 H
3.5254515435
-bax_C_1J7P_N_H_Ca_mol1 91 VAL 157 N
-2.7768879095
-bax_C_1J7P_N_H_Ca_mol1 91 VAL 164 H
0.44628021255
-bax_C_1J7P_N_H_Ca_mol1 92 PHE 173 N
6.772824388
-bax_C_1J7P_N_H_Ca_mol1 92 PHE 184 H
11.151767718
-bax_C_1J7P_N_H_Ca_mol1 93 ASP 193 N
9.3292604624
-bax_C_1J7P_N_H_Ca_mol1 93 ASP 201 H
8.6884455197
-bax_C_1J7P_N_H_Ca_mol1 94 LYS 205 N
-73.320403335
-bax_C_1J7P_N_H_Ca_mol1 94 LYS 214 H
-59.5491892
-bax_C_1J7P_N_H_Ca_mol1 95 ASP 227 N
33.878756272
-bax_C_1J7P_N_H_Ca_mol1 95 ASP 235 H
100.94615697
-bax_C_1J7P_N_H_Ca_mol1 96 GLY 239 N
-170.64521593
-bax_C_1J7P_N_H_Ca_mol1 96 GLY 243 H
-226.1639722
-bax_C_1J7P_N_H_Ca_mol1 97 ASN 246 N
-272.89916447
-bax_C_1J7P_N_H_Ca_mol1 97 ASN 254 H
-502.20143516
-bax_C_1J7P_N_H_Ca_mol1 98 GLY 260 N
-108.47151352
-bax_C_1J7P_N_H_Ca_mol1 98 GLY 264 H
-165.50296015
-bax_C_1J7P_N_H_Ca_mol1 99 TYR 267 N
90.141216093
-bax_C_1J7P_N_H_Ca_mol1 99 TYR 278 H
28.105202661
-bax_C_1J7P_N_H_Ca_mol1 100 ILE 286 N
281.32264016
-bax_C_1J7P_N_H_Ca_mol1 100 ILE 294 H
162.30423551
-bax_C_1J7P_N_H_Ca_mol1 101 SER 305 N
-99.006282422
-bax_C_1J7P_N_H_Ca_mol1 101 SER 311 H
-233.19848618
-bax_C_1J7P_N_H_Ca_mol1 102 ALA 316 N
-42.127154119
-bax_C_1J7P_N_H_Ca_mol1 102 ALA 321 H
-41.194230356
-bax_C_1J7P_N_H_Ca_mol1 103 ALA 326 N
-38.239633125
-bax_C_1J7P_N_H_Ca_mol1 103 ALA 331 H
-43.638269929
-bax_C_1J7P_N_H_Ca_mol1 104 GLU 336 N
-61.610034877
-bax_C_1J7P_N_H_Ca_mol1 104 GLU 345 H
-80.95792378
-bax_C_1J7P_N_H_Ca_mol1 105 LEU 351 N
-23.973785401
-bax_C_1J7P_N_H_Ca_mol1 105 LEU 359 H
-31.234097475
-bax_C_1J7P_N_H_Ca_mol1 106 ARG 370 N
-12.992855877
-bax_C_1J7P_N_H_Ca_mol1 106 ARG 381 H
-17.380216041
-bax_C_1J7P_N_H_Ca_mol1 107 HIS 394 N
-11.450446988
-bax_C_1J7P_N_H_Ca_mol1 107 HIS 404 H
-15.705382126
-bax_C_1J7P_N_H_Ca_mol1 108 VAL 411 N
-6.1448974874
-bax_C_1J7P_N_H_Ca_mol1 108 VAL 418 H
-8.3334202376
-bax_C_1J7P_N_H_Ca_mol1 109 MET 427 N
-2.4899639268
-bax_C_1J7P_N_H_Ca_mol1 109 MET 435 H
-3.4742041179
-bax_C_1J7P_N_H_Ca_mol1 110 THR 444 N
-3.0048576508
-bax_C_1J7P_N_H_Ca_mol1 110 THR 451 H
-3.9157783723
bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-2.2286141709
-bax_C_1J7P_N_H_Ca_mol1 111 ASN 466 H
-2.7463526269
bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-1.0572617584
bax_C_1J7P_N_H_Ca_mol1 112 LEU 480 H
-1.3520132198
bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
-0.73993904107
@@ -83,42 +33,18 @@
bax_C_1J7P_N_H_Ca_mol1 123 GLU 647 H
-1.9666435518
bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
-0.26741303374
bax_C_1J7P_N_H_Ca_mol1 124 MET 661 H
-0.83525781207
-bax_C_1J7P_N_H_Ca_mol1 125 ILE 670 N
0.16466617437
-bax_C_1J7P_N_H_Ca_mol1 125 ILE 678 H
-0.97638614406
bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-0.076424363842
bax_C_1J7P_N_H_Ca_mol1 126 ARG 700 H
-0.75972196169
bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
1.2716431464
bax_C_1J7P_N_H_Ca_mol1 127 GLU 722 H
0.96692964357
bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
3.5132480188
bax_C_1J7P_N_H_Ca_mol1 128 ALA 733 H
3.1389304444
-bax_C_1J7P_N_H_Ca_mol1 129 ASP 738 N
4.4380575955
-bax_C_1J7P_N_H_Ca_mol1 129 ASP 746 H
3.4605765993
bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
3.9828999745
bax_C_1J7P_N_H_Ca_mol1 130 ILE 758 H
5.0633780214
bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
2.9119881702
bax_C_1J7P_N_H_Ca_mol1 131 ASP 777 H
3.7322856656
bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
1.3000617593
bax_C_1J7P_N_H_Ca_mol1 132 GLY 785 H
1.8338089831
-bax_C_1J7P_N_H_Ca_mol1 133 ASP 788 N
0.23729599447
-bax_C_1J7P_N_H_Ca_mol1 133 ASP 796 H
1.3328383488
-bax_C_1J7P_N_H_Ca_mol1 134 GLY 800 N
-2.226336264
-bax_C_1J7P_N_H_Ca_mol1 134 GLY 804 H
-0.70307438316
-bax_C_1J7P_N_H_Ca_mol1 135 GLN 807 N
-1.5580527961
-bax_C_1J7P_N_H_Ca_mol1 135 GLN 816 H
0.63681713772
-bax_C_1J7P_N_H_Ca_mol1 136 VAL 824 N
22.375683308
-bax_C_1J7P_N_H_Ca_mol1 136 VAL 831 H
25.201395669
-bax_C_1J7P_N_H_Ca_mol1 137 ASN 840 N
30.262913473
-bax_C_1J7P_N_H_Ca_mol1 137 ASN 848 H
22.219678599
-bax_C_1J7P_N_H_Ca_mol1 138 TYR 854 N
25.135389471
-bax_C_1J7P_N_H_Ca_mol1 138 TYR 865 H
24.897174856
-bax_C_1J7P_N_H_Ca_mol1 139 GLU 873 N
12.078001208
-bax_C_1J7P_N_H_Ca_mol1 139 GLU 882 H
12.21971454
-bax_C_1J7P_N_H_Ca_mol1 140 GLU 888 N
11.395222828
-bax_C_1J7P_N_H_Ca_mol1 140 GLU 897 H
12.83992853
-bax_C_1J7P_N_H_Ca_mol1 141 PHE 903 N
15.014765791
-bax_C_1J7P_N_H_Ca_mol1 141 PHE 914 H
17.456614957
-bax_C_1J7P_N_H_Ca_mol1 142 VAL 923 N
10.228309223
-bax_C_1J7P_N_H_Ca_mol1 142 VAL 930 H
11.239391555
bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
6.4192458775
bax_C_1J7P_N_H_Ca_mol1 143 GLN 948 H
7.1095053302
bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
6.1158616365
Modified: 1.3/test_suite/shared_data/align_data/CaM/synth_rdc
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/synth_rdc?rev=8768&r1=8767&r2=8768&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/synth_rdc (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/synth_rdc Tue Feb 10 14:33:11
2009
@@ -1,31 +1,6 @@
bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
11.89830919169
bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
28.30586961461
bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
14.96399570266
-bax_C_1J7P_N_H_Ca_mol1 86 ARG 64 N
8.60513179837
-bax_C_1J7P_N_H_Ca_mol1 87 GLU 88 N
19.88462027963
-bax_C_1J7P_N_H_Ca_mol1 88 ALA 103 N
27.95550801810
-bax_C_1J7P_N_H_Ca_mol1 89 PHE 113 N
9.85240693218
-bax_C_1J7P_N_H_Ca_mol1 90 ARG 133 N
8.65406839274
-bax_C_1J7P_N_H_Ca_mol1 91 VAL 157 N
31.37010144009
-bax_C_1J7P_N_H_Ca_mol1 92 PHE 173 N
22.67438054217
-bax_C_1J7P_N_H_Ca_mol1 93 ASP 193 N
1.87263690321
-bax_C_1J7P_N_H_Ca_mol1 94 LYS 205 N
-23.13030385252
-bax_C_1J7P_N_H_Ca_mol1 95 ASP 227 N
-5.39071286802
-bax_C_1J7P_N_H_Ca_mol1 96 GLY 239 N
-5.47781920250
-bax_C_1J7P_N_H_Ca_mol1 97 ASN 246 N
-18.56381126815
-bax_C_1J7P_N_H_Ca_mol1 98 GLY 260 N
-1.30046845405
-bax_C_1J7P_N_H_Ca_mol1 99 TYR 267 N
30.28973788851
-bax_C_1J7P_N_H_Ca_mol1 100 ILE 286 N
29.40039651376
-bax_C_1J7P_N_H_Ca_mol1 101 SER 305 N
4.06610947355
-bax_C_1J7P_N_H_Ca_mol1 102 ALA 316 N
-3.03666621929
-bax_C_1J7P_N_H_Ca_mol1 103 ALA 326 N
0.12101642920
-bax_C_1J7P_N_H_Ca_mol1 104 GLU 336 N
-3.97609800045
-bax_C_1J7P_N_H_Ca_mol1 105 LEU 351 N
-5.85574990077
-bax_C_1J7P_N_H_Ca_mol1 106 ARG 370 N
2.16696102558
-bax_C_1J7P_N_H_Ca_mol1 107 HIS 394 N
-6.04317438176
-bax_C_1J7P_N_H_Ca_mol1 108 VAL 411 N
-4.45216079626
-bax_C_1J7P_N_H_Ca_mol1 109 MET 427 N
-2.20704298901
-bax_C_1J7P_N_H_Ca_mol1 110 THR 444 N
1.52029645937
bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-7.21353309308
bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-4.44603841486
bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
24.32916708551
@@ -40,24 +15,12 @@
bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-9.97518445174
bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-4.97964752131
bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
8.28254772475
-bax_C_1J7P_N_H_Ca_mol1 125 ILE 670 N
-4.43646599672
bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-11.72384586227
bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
1.53470374113
bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
8.11109525199
-bax_C_1J7P_N_H_Ca_mol1 129 ASP 738 N
-24.67513357044
bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
-23.13939224259
bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
-3.53254101307
bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
9.14070770606
-bax_C_1J7P_N_H_Ca_mol1 133 ASP 788 N
6.06716337955
-bax_C_1J7P_N_H_Ca_mol1 134 GLY 800 N
34.18322887354
-bax_C_1J7P_N_H_Ca_mol1 135 GLN 807 N
5.99282742216
-bax_C_1J7P_N_H_Ca_mol1 136 VAL 824 N
16.52137302331
-bax_C_1J7P_N_H_Ca_mol1 137 ASN 840 N
9.92569377667
-bax_C_1J7P_N_H_Ca_mol1 138 TYR 854 N
8.20390811005
-bax_C_1J7P_N_H_Ca_mol1 139 GLU 873 N
11.23703063080
-bax_C_1J7P_N_H_Ca_mol1 140 GLU 888 N
23.13999442598
-bax_C_1J7P_N_H_Ca_mol1 141 PHE 903 N
5.37490135641
-bax_C_1J7P_N_H_Ca_mol1 142 VAL 923 N
0.90368261324
bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
9.50256930008
bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
14.87714715497
bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
-4.84492366401
r8768 - in /1.3/test_suite/shared_data/align_data/CaM: generate_data.py synth_pcs synth_rdc