Author: bugman
Date: Tue Jul 14 12:02:38 2009
New Revision: 9222
URL: http://svn.gna.org/viewcvs/relax?rev=9222&view=rev
Log:
Fixes for Tyler's peptide system test.
The residue was 111 in the PDB but 211 in the results file, and the spin was
unnamed.
Modified:
1.3/test_suite/shared_data/structures/tylers_peptide_trunc.pdb
1.3/test_suite/system_tests/scripts/tylers_peptide.py
Modified: 1.3/test_suite/shared_data/structures/tylers_peptide_trunc.pdb
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/structures/tylers_peptide_trunc.pdb?rev=9222&r1=9221&r2=9222&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/structures/tylers_peptide_trunc.pdb (original)
+++ 1.3/test_suite/shared_data/structures/tylers_peptide_trunc.pdb Tue Jul 14
12:02:38 2009
@@ -1,22 +1,22 @@
MODEL 11
-ATOM 58 N LEU A 111 49.590 -6.195 2.883 1.00 0.00
N
-ATOM 59 CA LEU A 111 50.800 -5.667 3.505 1.00 0.00
C
-ATOM 60 C LEU A 111 51.791 -5.186 2.447 1.00 0.00
C
-ATOM 61 O LEU A 111 52.781 -4.528 2.764 1.00 0.00
O
-ATOM 62 CB LEU A 111 51.457 -6.747 4.371 1.00 0.00
C
-ATOM 63 CG LEU A 111 52.007 -7.863 3.478 1.00 0.00
C
-ATOM 64 CD1 LEU A 111 53.529 -7.738 3.383 1.00 0.00
C
-ATOM 65 CD2 LEU A 111 51.649 -9.221 4.085 1.00 0.00
C
-ATOM 66 H LEU A 111 49.238 -7.063 3.174 1.00 0.00
H
-ATOM 67 HA LEU A 111 50.532 -4.834 4.136 1.00 0.00
H
-ATOM 68 HB2 LEU A 111 52.263 -6.309 4.940 1.00 0.00
H
-ATOM 69 HB3 LEU A 111 50.722 -7.159 5.047 1.00 0.00
H
-ATOM 70 HG LEU A 111 51.577 -7.782 2.491 1.00 0.00
H
-ATOM 71 HD11 LEU A 111 53.961 -7.843 4.367 1.00 0.00
H
-ATOM 72 HD12 LEU A 111 53.789 -6.772 2.978 1.00 0.00
H
-ATOM 73 HD13 LEU A 111 53.914 -8.514 2.738 1.00 0.00
H
-ATOM 74 HD21 LEU A 111 50.600 -9.420 3.926 1.00 0.00
H
-ATOM 75 HD22 LEU A 111 51.857 -9.210 5.144 1.00 0.00
H
-ATOM 76 HD23 LEU A 111 52.238 -9.993 3.611 1.00 0.00
H
+ATOM 58 N LEU A 211 49.590 -6.195 2.883 1.00 0.00
N
+ATOM 59 CA LEU A 211 50.800 -5.667 3.505 1.00 0.00
C
+ATOM 60 C LEU A 211 51.791 -5.186 2.447 1.00 0.00
C
+ATOM 61 O LEU A 211 52.781 -4.528 2.764 1.00 0.00
O
+ATOM 62 CB LEU A 211 51.457 -6.747 4.371 1.00 0.00
C
+ATOM 63 CG LEU A 211 52.007 -7.863 3.478 1.00 0.00
C
+ATOM 64 CD1 LEU A 211 53.529 -7.738 3.383 1.00 0.00
C
+ATOM 65 CD2 LEU A 211 51.649 -9.221 4.085 1.00 0.00
C
+ATOM 66 H LEU A 211 49.238 -7.063 3.174 1.00 0.00
H
+ATOM 67 HA LEU A 211 50.532 -4.834 4.136 1.00 0.00
H
+ATOM 68 HB2 LEU A 211 52.263 -6.309 4.940 1.00 0.00
H
+ATOM 69 HB3 LEU A 211 50.722 -7.159 5.047 1.00 0.00
H
+ATOM 70 HG LEU A 211 51.577 -7.782 2.491 1.00 0.00
H
+ATOM 71 HD11 LEU A 211 53.961 -7.843 4.367 1.00 0.00
H
+ATOM 72 HD12 LEU A 211 53.789 -6.772 2.978 1.00 0.00
H
+ATOM 73 HD13 LEU A 211 53.914 -8.514 2.738 1.00 0.00
H
+ATOM 74 HD21 LEU A 211 50.600 -9.420 3.926 1.00 0.00
H
+ATOM 75 HD22 LEU A 211 51.857 -9.210 5.144 1.00 0.00
H
+ATOM 76 HD23 LEU A 211 52.238 -9.993 3.611 1.00 0.00
H
ENDMDL
END
Modified: 1.3/test_suite/system_tests/scripts/tylers_peptide.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/tylers_peptide.py?rev=9222&r1=9221&r2=9222&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/scripts/tylers_peptide.py (original)
+++ 1.3/test_suite/system_tests/scripts/tylers_peptide.py Tue Jul 14 12:02:38
2009
@@ -9,6 +9,7 @@
# A set of user functions executed by the full_analysis.py script.
pipe.create(pipe_name='ellipsoid', pipe_type='mf')
results.read(file='tylers_peptide_trunc', dir=DATA_PATH+'results_files')
+spin.name(name='N')
model_free.remove_tm(spin_id=None)
sequence.display()
structure.read_pdb(file='tylers_peptide_trunc.pdb',
dir=DATA_PATH+'structures', parser='scientific')
r9222 - in /1.3/test_suite: shared_data/structures/tylers_peptide_trunc.pdb system_tests/scripts/tylers_peptide.py