Changeset 4217e7

Timestamp:

Apr 18, 2011, 12:45:06 PM (14 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

305e7e

Parents:

455573

git-author:

Frederik Heber <heber@…> (04/18/11 08:28:40)

git-committer:

Frederik Heber <heber@…> (04/18/11 12:45:06)

Message:

Added regression test on --parse-tremolo-potentials.

Location:

tests/regression

Files:

• Makefile.am (modified) (1 diff)
• Parser/Tremolo-Potentials/post/argon.data (added)
• Parser/Tremolo-Potentials/post/test.data (added)
• Parser/Tremolo-Potentials/pre/argon.data (added)
• Parser/Tremolo-Potentials/pre/argon.potentials (added)
• Parser/Tremolo-Potentials/pre/test.xyz (added)
• Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added)
• Parser/testsuite-parser.at (modified) (1 diff)

tests/regression/Makefile.am

@@ -85 +85 @@
         $(srcdir)/Parser/Pdb/testsuite-parser-pdb.at \
         $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo.at \
+        $(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at \
         $(srcdir)/Parser/Xyz/testsuite-parser-xyz.at \
         $(srcdir)/RandomNumbers/testsuite-randomnumbers.at \

tests/regression/Parser/testsuite-parser.at

@@ -16 +16 @@
 m4_include([Parser/Tremolo/testsuite-parser-tremolo.at])
 
+# parsing tremolo with .potentials
+m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
+
 # parsing xyz
 m4_include([Parser/Xyz/testsuite-parser-xyz.at])