Changeset 8c6d18 for LinearAlgebra

Timestamp:

Feb 22, 2012, 11:28:28 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:

537dc4

Parents:

44f53e

git-author:

Frederik Heber <heber@…> (01/06/12 14:32:29)

git-committer:

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

Message:

Added VectorSet::minDistance() to return minimum distance under (periodic) boundary conditions.

File:

• LinearAlgebra/src/LinearAlgebra/VectorSet.hpp (modified) (2 diffs)

LinearAlgebra/src/LinearAlgebra/VectorSet.hpp

@@ -15 +15 @@
 
 
-
 #include <functional>
 #include <algorithm>
 #include <limits>
+#include <boost/lambda/bind.hpp>
+#include <boost/lambda/lambda.hpp>
 
 /**
@@ -59 +60 @@
   }
 
+  /** Return the Vector that is closest to \a point.
+   *
+   * @param point
+   * @return
+   */
+  const Vector minDistance(const Vector &point){
+    if(!this->size())
+      return zeroVec;
+    std::vector<Vector> helper;
+    helper.resize(this->size());
+    transform(this->begin(),this->end(),
+              helper.begin(),
+              std::bind2nd(std::mem_fun_ref(&Vector::operator-),point));
+    return *min_element(helper.begin(),helper.end(),
+        boost::lambda::_1 < boost::lambda::_2);
+        //(boost::lambda::bind(Vector::NormSquared,boost::lambda::_1) < boost::lambda::bind(Vector::NormSquared,boost::lambda::_2)));
+  }
+
+  /** Return the length of the Vector that is closest to \a point.
+   *
+   * @param point
+   * @return
+   */
   double minDistSquared(const Vector &point){
     if(!this->size())