Author: bugman
Date: Wed Nov 13 18:12:05 2013
New Revision: 21433
URL: http://svn.gna.org/viewcvs/relax?rev=21433&view=rev
Log:
Fix for the N_state_model.test_stereochem_analysis system test for the
pseudo-atom handling.
An interatomic distance file is now used to explicitly set up all distances.
Added:
trunk/test_suite/shared_data/structures/phthalic_acid/snapshots/distances
Modified:
trunk/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py
Added:
trunk/test_suite/shared_data/structures/phthalic_acid/snapshots/distances
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/phthalic_acid/snapshots/distances?rev=21433&view=auto
==============================================================================
--- trunk/test_suite/shared_data/structures/phthalic_acid/snapshots/distances
(added)
+++ trunk/test_suite/shared_data/structures/phthalic_acid/snapshots/distances
Wed Nov 13 18:12:05 2013
@@ -1,0 +1,30 @@
+# Spin_ID1 Spin_ID2 Distance
+@H1 @C16 1.117e-10
+@H2 @C15 1.117e-10
+@H3 @C14 1.117e-10
+@H4 @C13 1.117e-10
+@H5 @C21 1.117e-10
+@H6 @C20 1.117e-10
+@H8 @C2 1.117e-10
+@H9 @C2 1.117e-10
+@H10 @C3 1.117e-10
+@H11 @C4 1.117e-10
+@H12 @C5 1.117e-10
+@H13 @C5 1.117e-10
+@H14 @C6 1.117e-10
+@H15 @C6 1.117e-10
+#@Q7 @C7 1.117e-10
+@H16 @C7 1.117e-10
+@H17 @C7 1.117e-10
+@H18 @C7 1.117e-10
+@H19 @C8 1.117e-10
+#@Q9 @C9 1.117e-10
+@H20 @C9 1.117e-10
+@H21 @C9 1.117e-10
+@H22 @C9 1.117e-10
+@H23 @C10 1.117e-10
+@H24 @C10 1.117e-10
+@H25 @C10 1.117e-10
+@H26 @C19 1.117e-10
+@H27 @C23 1.117e-10
+@H28 @C23 1.117e-10
Modified:
trunk/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py?rev=21433&r1=21432&r2=21433&view=diff
==============================================================================
---
trunk/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py
(original)
+++
trunk/test_suite/system_tests/scripts/n_state_model/stereochem_analysis.py
Wed Nov 13 18:12:05 2013
@@ -97,8 +97,8 @@
RDC_DATA_COL = 3
RDC_ERROR_COL = None
-# Bond length.
-BOND_LENGTH = 1.117 * 1e-10
+# Bond length file.
+BOND_LENGTH_FILE = path_str + sep + "distances"
# Log file output (only for certain stages).
LOG = True
@@ -131,7 +131,7 @@
rdc_spin_id2_col=RDC_SPIN_ID2_COL,
rdc_data_col=RDC_DATA_COL,
rdc_error_col=RDC_ERROR_COL,
- bond_length=BOND_LENGTH,
+ bond_length_file=BOND_LENGTH_FILE,
log=LOG,
bucket_num=BUCKET_NUM,
lower_lim_noe=LOWER_LIM_NOE,
r21433 - in /trunk/test_suite: shared_data/structures/phthalic_acid/snapshots/ system_tests/scripts/n_state_model/