Changeset 596aac for tests

Timestamp:

Oct 8, 2016, 6:57:48 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

eca3b6

Parents:

2a28cd

git-author:

Frederik Heber <heber@…> (10/01/16 17:56:45)

git-committer:

Frederik Heber <heber@…> (10/08/16 18:57:48)

Message:

Added BondSetDegreeAction for manipulating bond degrees.

Location:

tests

Files:

• Python/AllActions/options.dat (modified) (1 diff)
• regression/Bond/SetDegree/post/test.pdb (added)
• regression/Bond/SetDegree/post/test_degree1.pdb (added)
• regression/Bond/SetDegree/post/test_degree2.pdb (added)
• regression/Bond/SetDegree/post/test_multiple.pdb (added)
• regression/Bond/SetDegree/post/test_multiple_degree1.pdb (added)
• regression/Bond/SetDegree/post/test_multiple_degree2.pdb (added)
• regression/Bond/SetDegree/pre/.pdb (added)
• regression/Bond/SetDegree/pre/test.pdb (added)
• regression/Bond/SetDegree/pre/test_multiple.pdb (added)
• regression/Bond/SetDegree/pre/test_multiple_fail.pdb (added)
• regression/Bond/SetDegree/testsuite-bond-set-degree.at (added)
• regression/Bond/SetDegree/testsuite-bond-set-degree_multiple.at (added)
• regression/Bond/testsuite-bond.at (modified) (1 diff)
• regression/Makefile.am (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -205 +205 @@
 server-port     "1026"
 session-type    "cli"
+set-bond-degree "1"
 set-boundary-conditions "Wrap, Wrap, Wrap"
 set-max-iterations      "10"

tests/regression/Bond/testsuite-bond.at

@@ -28 +28 @@
 # adjacency matcher
 m4_include([Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at])
+
+# set degree
+m4_include([Bond/SetDegree/testsuite-bond-set-degree.at])
+m4_include([Bond/SetDegree/testsuite-bond-set-degree_multiple.at])
+

tests/regression/Makefile.am

@@ -49 +49 @@
         $(srcdir)/Bond/Add/testsuite-bond-add.at \
         $(srcdir)/Bond/Add/testsuite-bond-add_multiple.at \
+        $(srcdir)/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \
         $(srcdir)/Bond/Remove/testsuite-bond-remove.at \
         $(srcdir)/Bond/Remove/testsuite-bond-remove_multiple.at \
-        $(srcdir)/Bond/AdjacencyMatcher/testsuite-bond-adjacencymatcher.at \
+        $(srcdir)/Bond/SetDegree/testsuite-bond-set-degree.at \
+        $(srcdir)/Bond/SetDegree/testsuite-bond-set-degree_multiple.at \
         $(srcdir)/Analysis/testsuite-analysis.at \
         $(srcdir)/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at \