Changeset 37e910 for src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp

Timestamp:

Feb 24, 2013, 12:59:18 PM (12 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:

b6b5b8

Parents:

04cc7e

git-author:

Frederik Heber <heber@…> (02/18/13 13:49:21)

git-committer:

Frederik Heber <heber@…> (02/24/13 12:59:18)

Message:

FIX: Qt3D changed cylinder offset to barimetric center.

• this caused the dreiBein and bonds to be off by half their distance.
• this was caused by a change from 19.03.2012 (c0fdc5ba).

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp (modified) (2 diffs)

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp

@@ -208 +208 @@
 
   // calculate position
-  Vector Z(0.,0.,1.);
+  Vector Z(unitVec[2]); // cylinder are initially aligned along the Z axis
   Vector zeroVec(0.,0.,0.);
   Vector a,b;
@@ -231 +231 @@
       << a << " to " << a_rotated << " around " << b << " by " << alpha/M_PI*180. << ", respectively.");
 
-  // set position
-  setPosition(QVector3D(Position[0], Position[1], Position[2]));
+  // set position (cylinder offset is in its barymetric center)
+  Vector OneFourth(Position - 0.75 * a);
+  setPosition(QVector3D(OneFourth[0], OneFourth[1], OneFourth[2]));
   setRotationVector(QVector3D(b[0], b[1], b[2]));
   setRotationAngle(alpha/M_PI*180.);