Changeset 980dd6 for src/Actions

Timestamp:

Jun 12, 2010, 10:34:14 AM (15 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:

88104f, e6317b

Parents:

f6bd32

git-author:

Frederik Heber <heber@…> (06/11/10 19:41:45)

git-committer:

Frederik Heber <heber@…> (06/12/10 10:34:14)

Message:

Case 'N' is now handled by CommandLineUI.

• TESTFIX: Tesselation/1 and Tesselation/3 molecuilder calls have been changed.
• TESTFIX: Tesselation/defs.in call of molecuilder has been changed.

Location:

src/Actions

Files:

• MapOfActions.cpp (modified) (4 diffs)
• TesselationAction/NonConvexEnvelopeAction.cpp (modified) (1 diff)

src/Actions/MapOfActions.cpp

@@ -127 +127 @@
   DescriptionMap["periodic"] = "system is constraint to periodic boundary conditions (y/n)";
   DescriptionMap["position"] = "position in R^3 space";
+  DescriptionMap["sphere-radius"] = "radius of tesselation sphere";
   DescriptionMap["start-step"] = "first or start step";
 
@@ -229 +230 @@
   TypeMap["periodic"] = Boolean;
   TypeMap["position"] = Vector;
+  TypeMap["sphere-radius"] = Double;
   TypeMap["start-step"] = Integer;
 
@@ -260 +262 @@
         generic.insert("linear-interpolate");
 //  generic.insert("molecular-volume");
-//  generic.insert("nonconvex-envelope");
+  generic.insert("nonconvex-envelope");
         generic.insert("pair-correlation");
 //      generic.insert("parse-xyz");
@@ -307 +309 @@
   generic.insert("periodic");
   generic.insert("position");
+  generic.insert("sphere-radius");
   generic.insert("start-step");
 }

src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp

@@ -56 +56 @@
   clock_t start,end;
 
-  dialog->queryDouble(NAME, &SphereRadius, MapOfActions::getInstance().getDescription(NAME));
-  dialog->queryString("output", &filename, MapOfActions::getInstance().getDescription("output"));
-  dialog->queryMolecule("molecule-by-id", &Boundary, MapOfActions::getInstance().getDescription("molecule-by-id"));
+  dialog->queryMolecule(NAME, &Boundary, MapOfActions::getInstance().getDescription(NAME));
+  dialog->queryString("nonconvex-file", &filename, MapOfActions::getInstance().getDescription("nonconvex-file"));
+  dialog->queryDouble("sphere-radius", &SphereRadius, MapOfActions::getInstance().getDescription("sphere-radius"));
 
   if(dialog->display()) {