Changeset be848d for tests/regression

Timestamp:

Jun 21, 2017, 10:02:14 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, Candidate_v1.7.0, ChangeBugEmailaddress, ChemicalSpaceEvaluator, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, stable

Children:

78ea3c

Parents:

9a9f847 (diff), 6116df (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'GeometryObjects' into Candidate_v1.6.1

Location:

tests/regression

Files:

• Geometry/DistanceToVector/post/test.xyz (added)
• Geometry/DistanceToVector/pre/test.xyz (added)
• Geometry/DistanceToVector/testsuite-geometry-distance-to-vector.at (added)
• Geometry/InputToVector/post/test.xyz (added)
• Geometry/InputToVector/pre/test.xyz (added)
• Geometry/InputToVector/testsuite-geometry-input-to-vector.at (added)
• Geometry/PlaneToVector/post/test.xyz (added)
• Geometry/PlaneToVector/pre/test.xyz (added)
• Geometry/PlaneToVector/testsuite-geometry-plane-to-vector.at (added)
• Geometry/PositionToVector/post/test.xyz (added)
• Geometry/PositionToVector/pre/test.xyz (added)
• Geometry/PositionToVector/testsuite-geometry-position-to-vector.at (added)
• Geometry/Remove/post/test.xyz (added)
• Geometry/Remove/pre/test.xyz (added)
• Geometry/Remove/testsuite-geometry-remove.at (added)
• Geometry/testsuite-geometry-common.at (added)
• Geometry/testsuite-geometry.at (added)
• Makefile.am (modified) (1 diff)
• Options/DryRun/post/session.py (modified) (1 diff)
• Options/DryRun/testsuite-options-dryrun-storesession.at (modified) (1 diff)
• Options/Session/post/complextest.py (modified) (1 diff)
• Options/Session/pre/complextest.py (modified) (1 diff)
• testsuite.at (modified) (1 diff)

tests/regression/Makefile.am

@@ -119 +119 @@
         $(srcdir)/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at \
         $(srcdir)/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at \
+        $(srcdir)/Geometry/testsuite-geometry.at \
+        $(srcdir)/Geometry/testsuite-geometry-common.at \
+        $(srcdir)/Geometry/DistanceToVector/testsuite-geometry-distance-to-vector.at \
+        $(srcdir)/Geometry/InputToVector/testsuite-geometry-input-to-vector.at \
+        $(srcdir)/Geometry/PlaneToVector/testsuite-geometry-plane-to-vector.at \
+        $(srcdir)/Geometry/PositionToVector/testsuite-geometry-position-to-vector.at \
+        $(srcdir)/Geometry/Remove/testsuite-geometry-remove.at \
         $(srcdir)/Graph/testsuite-graph.at \
         $(srcdir)/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at \

tests/regression/Options/DryRun/post/session.py

@@ -5 +5 @@
 pyMoleCuilder.AtomAdd("1", "0,0,0")
 pyMoleCuilder.SelectionAllAtoms()
-pyMoleCuilder.AtomTranslate("0,0,0", "0")
+pyMoleCuilder.AtomTranslate("5,5,5", "0")
 pyMoleCuilder.CommandNoDryRun()
 # =========================== Stored Session END ===========================

tests/regression/Options/DryRun/testsuite-options-dryrun-storesession.at

@@ -20 +20 @@
 AT_SETUP([Standard Options - dry run and store session])
 AT_KEYWORDS([options dry-run no-dry-run store-session])
+AT_SKIP_IF([../../molecuilder --help store-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
 
 # sample session
 file="session.py"
-AT_CHECK([../../molecuilder --dry-run --input hydrogen.xyz --add-atom 1 --domain-position "0,0,0" --select-all-atoms --translate-atoms "5,5,5" --no-dry-run --store-session $file --session-type python], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --dry-run --input hydrogen.xyz --add-atom 1 --domain-position "0,0,0" --select-all-atoms --translate-atoms --position "5,5,5" --no-dry-run --store-session $file --session-type python], 0, [ignore], [ignore])
 AT_CHECK([test -f $file], 0, [ignore], [ignore])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/DryRun/post/$file], 0, [ignore], [ignore])

tests/regression/Options/Session/post/complextest.py

@@ -9 +9 @@
 pyMoleCuilder.GraphSubgraphDissection()
 pyMoleCuilder.SelectionMoleculeOfAtom()
-pyMoleCuilder.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
+pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
 pyMoleCuilder.CommandVersion()
 # =========================== Stored Session END ===========================

tests/regression/Options/Session/pre/complextest.py

@@ -9 +9 @@
 pyMoleCuilder.GraphSubgraphDissection()
 pyMoleCuilder.SelectionMoleculeOfAtom()
-pyMoleCuilder.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
+pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
 pyMoleCuilder.CommandVersion()
 # =========================== Stored Session END ===========================

tests/regression/testsuite.at

@@ -44 +44 @@
 m4_include(Bond/testsuite-bond.at)
 
+m4_include(Geometry/testsuite-geometry.at)
+
 m4_include(Selection/testsuite-selection.at)