Changeset 5dcb3c

Timestamp:

Feb 13, 2015, 12:17:17 PM (10 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:

503a7fd

Parents:

b8463f

git-author:

Frederik Heber <heber@…> (02/08/15 11:59:48)

git-committer:

Frederik Heber <heber@…> (02/13/15 12:17:17)

Message:

QtInfoBox shows Atom's position components separately and molecule's center.

• single vector is hardly readible because infobox is very slim.
• increased minimum height of QtInfoBox a bit to have all values showing.

File:

• src/UIElements/Views/Qt4/QtInfoBox.cpp (modified) (3 diffs)

src/UIElements/Views/Qt4/QtInfoBox.cpp

@@ -57 +57 @@
 
   setMinimumWidth(200);
-  setMinimumHeight(200);
+  setMinimumHeight(220);
   currentPage = 0;
 
@@ -178 +178 @@
   addInfo(this, "Mass", QString("%1").arg(atomRef->getMass()));
   addInfo(this, "Charge", QString("%1").arg(atomRef->getCharge()));
-  addInfo(this, "Position", QString(toString(atomRef->getPosition()).c_str()));
   addInfo(this, "Bonds", QString("%1").arg(atomRef->getListOfBonds().size()));
+  addInfo(this, "Position x", QString(toString(atomRef->getPosition()[0]).c_str()));
+  addInfo(this, "Position y", QString(toString(atomRef->getPosition()[1]).c_str()));
+  addInfo(this, "Position z", QString(toString(atomRef->getPosition()[2]).c_str()));
 }
 
@@ -218 +220 @@
   addInfo(this, "Formula", QString(mol->getFormula().toString().c_str()));
   addInfo(this, "Atoms", QString("%1").arg(mol->getAtomCount()));
+  addInfo(this, "NonHydrogens", QString("%1").arg(mol->getNoNonHydrogen()));
   addInfo(this, "Bonds", QString("%1").arg(mol->getBondCount()));
+  const Vector molCenter = mol->DetermineCenterOfAll();
+  addInfo(this, "Center x", QString("%1").arg(molCenter[0]));
+  addInfo(this, "Center y", QString("%1").arg(molCenter[1]));
+  addInfo(this, "Center z", QString("%1").arg(molCenter[2]));
 }