Changeset 7b9fe0

Timestamp:

Feb 22, 2012, 11:28:42 AM (13 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:

712886

Parents:

c52e08

git-author:

Frederik Heber <heber@…> (02/06/12 17:48:18)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:28:42)

Message:

New function Box::periodicDistanceVector(), using VectorSet::minDistance().

Location:

src

Files:

• Box.cpp (modified) (1 diff)
• Box.hpp (modified) (1 diff)

src/Box.cpp

@@ -272 +272 @@
 }
 
-double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const{
+const Vector Box::periodicDistanceVector(const Vector &point1,const Vector &point2) const{
   Vector helper1(!isInside(point1) ? WrapPeriodically(point1) : point1);
   Vector helper2(!isInside(point2) ? WrapPeriodically(point2) : point2);
   internal_explode(helper1,1);
-  double res = internal_list.minDistSquared(helper2);
+  const Vector res = internal_list.minDistance(helper2);
   return res;
 }
 
+double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const{
+  const Vector res = periodicDistanceVector(point1, point2);
+  return res.NormSquared();
+}
+
 double Box::periodicDistance(const Vector &point1,const Vector &point2) const{
-  double res;
-  res = sqrt(periodicDistanceSquared(point1,point2));
+  double res = sqrt(periodicDistanceSquared(point1,point2));
   return res;
 }

src/Box.hpp

@@ -97 +97 @@
 
   /**
+   * Calculate the distance vector of two points in the periodic space
+   * defined by this box
+   */
+  const Vector periodicDistanceVector(const Vector &point1,const Vector &point2) const;
+
+  /**
    * Calculate the distance of two points in the periodic space
    * defined by this box