Changeset 104524 for src/Legacy/oldmenu.cpp

Timestamp:

Jun 9, 2010, 2:04:54 PM (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:

94d131

Parents:

c78d44

git-author:

Frederik Heber <heber@…> (06/09/10 11:21:58)

git-committer:

Frederik Heber <heber@…> (06/09/10 14:04:54)

Message:

Changed PairCorrelationAction to incorporate all three cases and handled different parameters needed for each, changed queryElement to list of elements.

PairCorrelationAction:

• PairCorrelationAction has now three cases for Pair, Point and Surface.
• removed PairCorrelationToPointAction, PairCorrelationToSurfaceAction files and from Makefile.am

queryElement:

• queryElement, ElementCommandLineQuery, ElementTextQuery, ElementQuery all changed to use vector<element *>* instead of element
• ChangeElementAction changed accordingly
• oldmenu::AddAtoms() changed accordingly

Others:

• CommandLineWindow::populateAnalysisActions() - missing MolecularVolumeAction and PrinicipalAxisSystemAction.

File:

• src/Legacy/oldmenu.cpp (modified) (1 diff)

src/Legacy/oldmenu.cpp

@@ -84 +84 @@
         Dialog *dialog = UIFactory::getInstance().makeDialog();
         first = World::getInstance().createAtom();
+        std::vector<element *> elements;
         dialog->queryVector("Please enter coordinates: ",&first->x,World::getInstance().getDomain(), false);
-        dialog->queryElement("Please choose element: ",&first->type);
+        dialog->queryElement("Please choose element: ",&elements);
         if(dialog->display()){
-          mol->AddAtom(first);  // add to molecule
+          if (elements.size() == 1) {
+            first->type = elements.at(0);
+            mol->AddAtom(first);  // add to molecule
+          } else {
+            DoeLog(1) && (eLog() << Verbose(1) << "Unequal to one element given for element of new atom." << endl);
+          }
         }
         else{