Changeset 2d1280 for tests

Timestamp:

Nov 4, 2016, 9:37:48 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

f946b2

Parents:

3400bb

git-author:

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

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:48)

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 \