Changeset f5724f for tests/regression/Potential/FitParticleCharges

Timestamp:

Aug 12, 2013, 11:30:33 AM (11 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:

93909a

Parents:

24e19e

git-author:

Frederik Heber <heber@…> (07/26/13 09:08:31)

git-committer:

Frederik Heber <heber@…> (08/12/13 11:30:33)

Message:

Moved all FragmentationActions related to potentials into own menu and folder.

• changed class names Fragmentation... -> Potential...
• changed tokens in GlobalListOfActions.
• added menu entry "potential" and CommandLineParser program_options variable.
• moved regression tests into own folder as well and renamed folder in files.

Location:

tests/regression/Potential/FitParticleCharges

Files:

• pre/homology_grid.dat (moved) (moved from tests/regression/Fragmentation/FitParticleCharges/pre/homology_grid.dat )
• pre/water.pdb (moved) (moved from tests/regression/Fragmentation/FitParticleCharges/pre/water.pdb )
• testsuite-potential-fit-particle-charges.at (moved) (moved from tests/regression/Fragmentation/FitParticleCharges/testsuite-fragmentation-fit-particle-charges.at ) (2 diffs)

tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at

@@ -21 +21 @@
 # ./molecuilder -i pre/water.pdb --center-in-box "8,0,8,0,0,8" --select-all-atoms --fragment-molecule BondFragment --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 4 --DoPrintDebug 1 --DoValenceOnly 0 --analyse-fragment-results --store-grids 1 --save-homologies homology_grid_4_full.dat
 
-AT_SETUP([Fragmentation - Fit particle charges to water])
-AT_KEYWORDS([fragmentation parse-homologies fit-particle-charges])
+AT_SETUP([Potential - Fit particle charges to water])
+AT_KEYWORDS([potential parse-homologies fit-particle-charges])
 AT_SKIP_IF([../../molecuilder --help --actionname fit-particle-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
 
@@ -28 +28 @@
 # molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat
 file=homology_grid.dat
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FitParticleCharges/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitParticleCharges/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder --parse-homologies $file --fit-particle-charges --potential-file water.particles --fragment-charges 8 1 1 --radius 1.5], 0, [stdout], [ignore])