Changeset 528b3e for src/UIElements/CommandLineUI/Query

Timestamp:

Feb 10, 2011, 7:09:30 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:

23d7ff

Parents:

b6b3b2

git-author:

Frederik Heber <heber@…> (02/10/11 18:31:41)

git-committer:

Frederik Heber <heber@…> (02/10/11 19:09:30)

Message:

Added conversion functions to VectorValue and BoxValue and changed internals.

• VectorValue now has array vector instead of x,y,z.
• BoxValue now has array matrix instead of xx,yx,yy,zx,zy,zz.
• adapted validate()'s, Vector(s)CommandLineQuery, and BoxCommandLineQuery.
• new cstor Box(RealSpaceMatrix *).
• restructured Box' cstor code a bit.
• new operator<< for Box.

Location:

src/UIElements/CommandLineUI/Query

Files:

• BoxCommandLineQuery.cpp (modified) (1 diff)
• VectorCommandLineQuery.cpp (modified) (1 diff)
• VectorsCommandLineQuery.cpp (modified) (1 diff)

src/UIElements/CommandLineUI/Query/BoxCommandLineQuery.cpp

@@ -38 +38 @@
   if (CommandLineParser::getInstance().vm.count(getTitle())) {
     temp = CommandLineParser::getInstance().vm[getTitle()].as< BoxValue >();
-    RealSpaceMatrix M;
-    M.set(0,0, temp.xx);
-    M.set(0,1, temp.yx);
-    M.set(0,2, temp.zx);
-    M.set(1,0, temp.yx);
-    M.set(1,1, temp.yy);
-    M.set(1,2, temp.zy);
-    M.set(2,0, temp.zx);
-    M.set(2,1, temp.zy);
-    M.set(2,2, temp.zz);
-    tmp.setM(M);
+    tmp = temp.toBox();
     return true;
   } else {

src/UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp

@@ -40 +40 @@
   if (CommandLineParser::getInstance().vm.count(getTitle())) {
     temp = CommandLineParser::getInstance().vm[getTitle()].as< VectorValue >();
-    tmp[0] = temp.x;
-    tmp[1] = temp.y;
-    tmp[2] = temp.z;
+    tmp = temp.toVector();
     if ((check) && (!World::getInstance().getDomain().isInside(tmp))) {
       DoeLog(1) && (eLog() << Verbose(1) << "Vector " << tmp << " would be outside of box domain." << endl);

src/UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp

@@ -41 +41 @@
     temporary = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<VectorValue> >();
     for(std::vector<VectorValue>::iterator iter = temporary.begin(); iter != temporary.end(); ++iter) {
-      temp[0] = (*iter).x;
-      temp[1] = (*iter).y;
-      temp[2] = (*iter).z;
+      temp = (*iter).toVector();
       if ((!check) || (World::getInstance().getDomain().isInside(temp)))
         tmp.push_back(temp);