Changeset 833b15 for src/molecule.hpp

Timestamp:

Sep 9, 2014, 7:42:32 PM (11 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:

a090e3

Parents:

2d701e

git-author:

Frederik Heber <heber@…> (09/01/14 15:54:02)

git-committer:

Frederik Heber <heber@…> (09/09/14 19:42:32)

Message:

FIX: Changes to function signatures in molecule_geometry.

• no more returning allocated pointer (Vector *)
• no more Pointers as parameters.
• removed functions that are only convenience and have nothing to do with the molecule.
• changes elsewhere due to signature changes.

File:

• src/molecule.hpp (modified) (1 diff)

src/molecule.hpp

@@ -273 +273 @@
   bool CenterInBox();
   bool BoundInBox();
-  void CenterEdge(Vector *max);
+  void CenterEdge();
   void CenterOrigin();
   void CenterPeriodic();
-  void CenterAtVector(Vector *newcenter);
-  void Translate(const Vector *x);
-  void TranslatePeriodically(const Vector *trans);
-  void Mirror(const Vector *x);
-  void Align(Vector *n);
-  void Scale(const double ** const factor);
+  void CenterAtVector(const Vector &newcenter);
+  void Translate(const Vector &x);
+  void TranslatePeriodically(const Vector &trans);
+  void Mirror(const Vector &x);
+  void Align(const Vector &n);
+  void Scale(const double *factor);
   void DeterminePeriodicCenter(Vector &center, const enum HydrogenTreatment _treatment = ExcludeHydrogen);
-  Vector * DetermineCenterOfGravity() const;
-  Vector * DetermineCenterOfAll() const;
-  Vector * DetermineCenterOfBox() const;
+  const Vector DetermineCenterOfGravity() const;
+  const Vector DetermineCenterOfAll() const;
   void SetNameFromFilename(const char *filename);
-  void SetBoxDimension(Vector *dim);
   bool ScanForPeriodicCorrection();
   double VolumeOfConvexEnvelope(bool IsAngstroem);