Author: bugman
Date: Tue Sep 25 15:18:23 2012
New Revision: 17560
URL: http://svn.gna.org/viewcvs/relax?rev=17560&view=rev
Log:
Small change to the sphere model model-free test suite data.
The trptophan indole data is now merged into the last residue (a glycine) to
catch bug #20197
(https://gna.org/bugs/?20197).
Modified:
trunk/test_suite/shared_data/model_free/sphere/create_sphere.py
trunk/test_suite/shared_data/model_free/sphere/noe.500.out
trunk/test_suite/shared_data/model_free/sphere/noe.900.out
trunk/test_suite/shared_data/model_free/sphere/r1.500.out
trunk/test_suite/shared_data/model_free/sphere/r1.900.out
trunk/test_suite/shared_data/model_free/sphere/r2.500.out
trunk/test_suite/shared_data/model_free/sphere/r2.900.out
trunk/test_suite/shared_data/model_free/sphere/sphere.pdb
Modified: trunk/test_suite/shared_data/model_free/sphere/create_sphere.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/create_sphere.py?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/create_sphere.py (original)
+++ trunk/test_suite/shared_data/model_free/sphere/create_sphere.py Tue Sep
25 15:18:23 2012
@@ -115,8 +115,8 @@
used.append(vectors[i])
# Add a Trp indole NH for luck ;)
-pdb_line(file=file, atom_num=atom_num, atom='NE1', res_num=res_num,
res_name='TRP', vector=[0.0, 0.0, 0.0])
-pdb_line(file=file, atom_num=atom_num+1, atom='HE1', res_num=res_num,
res_name='TRP', vector=[1/sqrt(3), 1/sqrt(3), 1/sqrt(3)])
+pdb_line(file=file, atom_num=atom_num, atom='NE1', res_num=res_num-1,
res_name='GLY', vector=[0.0, 0.0, 0.0])
+pdb_line(file=file, atom_num=atom_num+1, atom='HE1', res_num=res_num-1,
res_name='GLY', vector=[1/sqrt(3), 1/sqrt(3), 1/sqrt(3)])
# End of PDB.
file.write('END\n')
Modified: trunk/test_suite/shared_data/model_free/sphere/noe.500.out
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/noe.500.out?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/noe.500.out (original)
+++ trunk/test_suite/shared_data/model_free/sphere/noe.500.out Tue Sep 25
15:18:23 2012
@@ -17,5 +17,5 @@
sphere_mol1 8 GLY 16 H None
None
sphere_mol1 9 GLY 17 N
0.74292213276501617 0.05
sphere_mol1 9 GLY 18 H None
None
-sphere_mol1 10 TRP 19 NE1
0.74292213276501617 0.05
-sphere_mol1 10 TRP 20 HE1 None
None
+sphere_mol1 9 GLY 19 NE1
0.74292213276501617 0.05
+sphere_mol1 9 GLY 20 HE1 None
None
Modified: trunk/test_suite/shared_data/model_free/sphere/noe.900.out
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/noe.900.out?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/noe.900.out (original)
+++ trunk/test_suite/shared_data/model_free/sphere/noe.900.out Tue Sep 25
15:18:23 2012
@@ -17,5 +17,5 @@
sphere_mol1 8 GLY 16 H None
None
sphere_mol1 9 GLY 17 N
0.73823698641980606 0.04
sphere_mol1 9 GLY 18 H None
None
-sphere_mol1 10 TRP 19 NE1
0.73823698641980606 0.04
-sphere_mol1 10 TRP 20 HE1 None
None
+sphere_mol1 9 GLY 19 NE1
0.73823698641980606 0.04
+sphere_mol1 9 GLY 20 HE1 None
None
Modified: trunk/test_suite/shared_data/model_free/sphere/r1.500.out
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/r1.500.out?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/r1.500.out (original)
+++ trunk/test_suite/shared_data/model_free/sphere/r1.500.out Tue Sep 25
15:18:23 2012
@@ -17,5 +17,5 @@
sphere_mol1 8 GLY 16 H None
None
sphere_mol1 9 GLY 17 N
1.4639691658223886 0.029279383316447773
sphere_mol1 9 GLY 18 H None
None
-sphere_mol1 10 TRP 19 NE1
1.4639691658223886 0.029279383316447773
-sphere_mol1 10 TRP 20 HE1 None
None
+sphere_mol1 9 GLY 19 NE1
1.4639691658223886 0.029279383316447773
+sphere_mol1 9 GLY 20 HE1 None
None
Modified: trunk/test_suite/shared_data/model_free/sphere/r1.900.out
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/r1.900.out?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/r1.900.out (original)
+++ trunk/test_suite/shared_data/model_free/sphere/r1.900.out Tue Sep 25
15:18:23 2012
@@ -17,5 +17,5 @@
sphere_mol1 8 GLY 16 H None
None
sphere_mol1 9 GLY 17 N
0.7111820201079988 0.014223640402159976
sphere_mol1 9 GLY 18 H None
None
-sphere_mol1 10 TRP 19 NE1
0.7111820201079988 0.014223640402159976
-sphere_mol1 10 TRP 20 HE1 None
None
+sphere_mol1 9 GLY 19 NE1
0.7111820201079988 0.014223640402159976
+sphere_mol1 9 GLY 20 HE1 None
None
Modified: trunk/test_suite/shared_data/model_free/sphere/r2.500.out
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/r2.500.out?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/r2.500.out (original)
+++ trunk/test_suite/shared_data/model_free/sphere/r2.500.out Tue Sep 25
15:18:23 2012
@@ -17,5 +17,5 @@
sphere_mol1 8 GLY 16 H None
None
sphere_mol1 9 GLY 17 N
11.211530108429629 0.22423060216859259
sphere_mol1 9 GLY 18 H None
None
-sphere_mol1 10 TRP 19 NE1
11.211530108429629 0.22423060216859259
-sphere_mol1 10 TRP 20 HE1 None
None
+sphere_mol1 9 GLY 19 NE1
11.211530108429629 0.22423060216859259
+sphere_mol1 9 GLY 20 HE1 None
None
Modified: trunk/test_suite/shared_data/model_free/sphere/r2.900.out
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/r2.900.out?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/r2.900.out (original)
+++ trunk/test_suite/shared_data/model_free/sphere/r2.900.out Tue Sep 25
15:18:23 2012
@@ -17,5 +17,5 @@
sphere_mol1 8 GLY 16 H None
None
sphere_mol1 9 GLY 17 N
15.610565296851387 0.31221130593702773
sphere_mol1 9 GLY 18 H None
None
-sphere_mol1 10 TRP 19 NE1
15.610565296851387 0.31221130593702773
-sphere_mol1 10 TRP 20 HE1 None
None
+sphere_mol1 9 GLY 19 NE1
15.610565296851387 0.31221130593702773
+sphere_mol1 9 GLY 20 HE1 None
None
Modified: trunk/test_suite/shared_data/model_free/sphere/sphere.pdb
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/model_free/sphere/sphere.pdb?rev=17560&r1=17559&r2=17560&view=diff
==============================================================================
--- trunk/test_suite/shared_data/model_free/sphere/sphere.pdb (original)
+++ trunk/test_suite/shared_data/model_free/sphere/sphere.pdb Tue Sep 25
15:18:23 2012
@@ -16,6 +16,6 @@
ATOM 16 H GLY 8 -0.373 0.645 0.667 1.00 0.00
ATOM 17 N GLY 9 0.000 0.000 0.000 1.00 0.00
ATOM 18 H GLY 9 -0.373 -0.645 0.667 1.00 0.00
-ATOM 19 NE1 TRP 10 0.000 0.000 0.000 1.00 0.00
-ATOM 20 HE1 TRP 10 0.577 0.577 0.577 1.00 0.00
+ATOM 19 NE1 GLY 9 0.000 0.000 0.000 1.00 0.00
+ATOM 20 HE1 GLY 9 0.577 0.577 0.577 1.00 0.00
END
r17560 - /trunk/test_suite/shared_data/model_free/sphere/