Changeset 967b3c for src/Actions/MoleculeAction

Timestamp:

Feb 4, 2011, 7:11:51 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:

b9bfa6

Parents:

70269a

git-author:

Frederik Heber <heber@…> (02/02/11 13:39:15)

git-committer:

Frederik Heber <heber@…> (02/04/11 19:11:51)

Message:

Changed regression testsuite structure of Molecules.

• all numbered test cases now have meaningful names.
• renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
• renamed token of LinearInterpolationofTrajectoriesAction: linear-interpolate -> linear-interpolation-of-trajectories.
• renamed token of RotateAroundSelfByAngleAction: rotate-self -> rotate-around-self.
• renamed token of RotateToPrincipalAxisSystemAction: rotate-to-pas -> rotate-to-principal-axis-system.
• renamed token of VerletIntegrationAction: verlet-integrate -> verlet-integration.
• re-added test for periodic translation (was Molecules/7 but unused).
• TESTFIX: Analysis/AngularDipoleCorrelation-DiscreteAngles due to renaming of rotate-around-self.

Location:

src/Actions/MoleculeAction

Files:

• LinearInterpolationofTrajectoriesAction.def (modified) (2 diffs)
• RotateAroundSelfByAngleAction.def (modified) (2 diffs)
• RotateToPrincipalAxisSystemAction.def (modified) (2 diffs)
• VerletIntegrationAction.def (modified) (2 diffs)

src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def

@@ -13 +13 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)(int)(int)(bool)
-#define paramtokens ("linear-interpolate")("start-step")("end-step")("id-mapping")
+#define paramtokens ("linear-interpolation-of-trajectories")("start-step")("end-step")("id-mapping")
 #define paramdescriptions ("path where to store the intermediate configurations")("first or start step")("last or end step")("whether the identity shall be used in mapping atoms onto atoms or not")
 #undef paramdefaults
@@ -26 +26 @@
 #define MENUPOSITION 6
 #define ACTIONNAME LinearInterpolationofTrajectories
-#define TOKEN "linear-interpolate"
+#define TOKEN "linear-interpolation-of-trajectories"
 
 

src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.def

@@ -14 +14 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (double)(Vector)
-#define paramtokens ("rotate-self")("axis")
+#define paramtokens ("rotate-around-self")("axis")
 #define paramdescriptions ("rotation angle in degrees")("position in R^3 space")
 #undef paramdefaults
@@ -27 +27 @@
 #define MENUPOSITION 8
 #define ACTIONNAME RotateAroundSelfByAngle
-#define TOKEN "rotate-self"
+#define TOKEN "rotate-around-self"
 
 

src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.def

@@ -16 +16 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (Vector)
-#define paramtokens ("rotate-to-pas")
+#define paramtokens ("rotate-to-principal-axis-system")
 #define paramdescriptions ("vector to which to align the biggest eigenvector with")
 #undef paramdefaults
@@ -29 +29 @@
 #define MENUPOSITION 9
 #define ACTIONNAME RotateToPrincipalAxisSystem
-#define TOKEN "rotate-to-pas"
+#define TOKEN "rotate-to-principal-axis-system"
 
 

src/Actions/MoleculeAction/VerletIntegrationAction.def

@@ -13 +13 @@
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
 #define paramtypes (boost::filesystem::path)
-#define paramtokens ("verlet-integrate")
+#define paramtokens ("verlet-integration")
 #define paramdescriptions ("perform verlet integration of a given force file")
 #undef paramdefaults
@@ -26 +26 @@
 #define MENUPOSITION 14
 #define ACTIONNAME VerletIntegration
-#define TOKEN "verlet-integrate"
+#define TOKEN "verlet-integration"