Author: bugman
Date: Fri Jan 31 09:50:28 2014
New Revision: 22080
URL: http://svn.gna.org/viewcvs/relax?rev=22080&view=rev
Log:
Added the truncated data for creating a system test to catch bug #21562.
This bug (https://gna.org/bugs/?21562) was reported by Dhanas Muthu
(https://gna.org/users/dhanas)
and is the failure of the NOE analysis when spectra are replicated.
This consists of the Sparky peak lists attached to the bug report and the
modified 2AT7 PDB file.
The data has been truncated to only include residues :12, :13, and :14.
Added:
trunk/test_suite/shared_data/peak_lists/bug_21562/
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe1.list
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe2.list
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe1.list
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe2.list
trunk/test_suite/shared_data/structures/2AT7_fmf.pdb
Added:
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe1.list
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe1.list?rev=22080&view=auto
==============================================================================
---
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe1.list
(added)
+++
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe1.list
Fri Jan 31 09:50:28 2014
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ F12N-H 118.903 7.035 118776
+ N13N-H 128.197 8.769 71211
+ K14N-H 125.497 8.000 94513
Added:
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe2.list
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe2.list?rev=22080&view=auto
==============================================================================
---
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe2.list
(added)
+++
trunk/test_suite/shared_data/peak_lists/bug_21562/n_np4_hs_ph65_02mm_noe2.list
Fri Jan 31 09:50:28 2014
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ F12N-H 118.898 7.038 122219
+ N13N-H 128.193 8.772 72466
+ K14N-H 125.504 8.004 90475
Added:
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe1.list
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe1.list?rev=22080&view=auto
==============================================================================
---
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe1.list
(added)
+++
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe1.list
Fri Jan 31 09:50:28 2014
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ F12N-H 118.903 7.037 97882
+ N13N-H 128.199 8.771 59573
+ K14N-H 125.502 8.002 68299
Added:
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe2.list
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe2.list?rev=22080&view=auto
==============================================================================
---
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe2.list
(added)
+++
trunk/test_suite/shared_data/peak_lists/bug_21562/y_np4_hs_ph65_02mm_noe2.list
Fri Jan 31 09:50:28 2014
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ F12N-H 118.899 7.041 95644
+ N13N-H 128.189 8.775 59595
+ K14N-H 125.503 8.005 71513
Added: trunk/test_suite/shared_data/structures/2AT7_fmf.pdb
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/2AT7_fmf.pdb?rev=22080&view=auto
==============================================================================
--- trunk/test_suite/shared_data/structures/2AT7_fmf.pdb (added)
+++ trunk/test_suite/shared_data/structures/2AT7_fmf.pdb Fri Jan 31 09:50:28
2014
@@ -1,0 +1,56 @@
+ATOM 150 N PHE X 12 7.260 -16.215 -1.829 1.00 10.17
N
+ATOM 151 CA PHE X 12 6.394 -15.332 -1.048 1.00 9.63
C
+ATOM 152 C PHE X 12 5.500 -16.159 -0.113 1.00 9.20
C
+ATOM 153 O PHE X 12 4.844 -17.121 -0.548 1.00 9.95
O
+ATOM 154 CB PHE X 12 5.523 -14.546 -2.002 1.00 8.97
C
+ATOM 155 CG PHE X 12 4.511 -13.690 -1.314 1.00 8.71
C
+ATOM 156 CD1 PHE X 12 4.882 -12.719 -0.392 1.00 9.64
C
+ATOM 157 CD2 PHE X 12 3.156 -13.870 -1.560 1.00 9.21
C
+ATOM 158 CE1 PHE X 12 3.923 -11.933 0.229 1.00 9.52
C
+ATOM 159 CE2 PHE X 12 2.195 -13.069 -0.965 1.00 10.05
C
+ATOM 160 CZ PHE X 12 2.588 -12.104 -0.048 1.00 9.47
C
+ATOM 161 H PHE X 12 7.318 -16.081 -2.829 1.00 0.00
H
+ATOM 162 HA PHE X 12 7.004 -14.646 -0.459 1.00 0.00
H
+ATOM 163 HB2 PHE X 12 6.164 -13.905 -2.607 1.00 0.00
H
+ATOM 164 HB3 PHE X 12 5.002 -15.243 -2.660 1.00 0.00
H
+ATOM 165 HD1 PHE X 12 5.926 -12.574 -0.157 1.00 0.00
H
+ATOM 166 HD2 PHE X 12 2.843 -14.654 -2.233 1.00 0.00
H
+ATOM 167 HE1 PHE X 12 4.228 -11.179 0.939 1.00 0.00
H
+ATOM 168 HE2 PHE X 12 1.152 -13.194 -1.211 1.00 0.00
H
+ATOM 169 HZ PHE X 12 1.849 -11.490 0.445 1.00 0.00
H
+ATOM 170 N ASN X 13 5.454 -15.726 1.140 1.00 9.42
N
+ATOM 171 CA ASN X 13 4.680 -16.374 2.170 1.00 10.07
C
+ATOM 172 C ASN X 13 3.393 -15.571 2.385 1.00 9.13
C
+ATOM 173 O ASN X 13 3.367 -14.596 3.152 1.00 9.81
O
+ATOM 174 CB ASN X 13 5.497 -16.496 3.444 1.00 10.34
C
+ATOM 175 CG ASN X 13 4.837 -17.339 4.484 1.00 10.94
C
+ATOM 176 OD1 ASN X 13 3.616 -17.420 4.583 1.00 12.03
O
+ATOM 177 ND2 ASN X 13 5.668 -17.968 5.321 1.00 13.57
N
+ATOM 178 H ASN X 13 5.984 -14.903 1.384 1.00 0.00
H
+ATOM 179 HA ASN X 13 4.415 -17.375 1.829 1.00 0.00
H
+ATOM 180 HB2 ASN X 13 6.461 -16.939 3.198 1.00 0.00
H
+ATOM 181 HB3 ASN X 13 5.661 -15.498 3.853 1.00 0.00
H
+ATOM 182 HD21 ASN X 13 6.667 -17.863 5.214 1.00 0.00
H
+ATOM 183 HD22 ASN X 13 5.299 -18.546 6.062 1.00 0.00
H
+ATOM 184 N LYS X 14 2.319 -16.017 1.739 1.00 9.12
N
+ATOM 185 CA LYS X 14 1.106 -15.250 1.750 1.00 10.04
C
+ATOM 186 C LYS X 14 0.469 -15.229 3.145 1.00 9.80
C
+ATOM 187 O LYS X 14 -0.092 -14.204 3.560 1.00 10.30
O
+ATOM 188 CB LYS X 14 0.149 -15.773 0.688 1.00 10.65
C
+ATOM 189 CG LYS X 14 -0.449 -17.136 0.940 1.00 12.44
C
+ATOM 190 CD LYS X 14 -1.314 -17.639 -0.204 1.00 14.04
C
+ATOM 191 CE LYS X 14 -1.831 -19.037 0.062 1.00 16.93
C
+ATOM 192 NZ LYS X 14 -2.634 -19.071 1.301 1.00 23.38
N
+ATOM 193 H LYS X 14 2.358 -16.893 1.239 1.00 0.00
H
+ATOM 194 HA LYS X 14 1.362 -14.223 1.487 1.00 0.00
H
+ATOM 195 HB2 LYS X 14 -0.671 -15.061 0.602 1.00 0.00
H
+ATOM 196 HB3 LYS X 14 0.678 -15.802 -0.264 1.00 0.00
H
+ATOM 197 HG2 LYS X 14 0.363 -17.846 1.096 1.00 0.00
H
+ATOM 198 HG3 LYS X 14 -1.054 -17.092 1.845 1.00 0.00
H
+ATOM 199 HD2 LYS X 14 -2.162 -16.966 -0.329 1.00 0.00
H
+ATOM 200 HD3 LYS X 14 -0.725 -17.645 -1.121 1.00 0.00
H
+ATOM 201 HE2 LYS X 14 -2.453 -19.354 -0.776 1.00 0.00
H
+ATOM 202 HE3 LYS X 14 -0.987 -19.719 0.163 1.00 0.00
H
+ATOM 203 HZ1 LYS X 14 -2.969 -20.010 1.459 1.00 0.00
H
+ATOM 204 HZ2 LYS X 14 -2.062 -18.782 2.081 1.00 0.00
H
+ATOM 205 HZ3 LYS X 14 -3.421 -18.444 1.209 1.00 0.00
H
r22080 - in /trunk/test_suite/shared_data: peak_lists/bug_21562/ structures/