Changeset 014475 for src/Box.cpp

Timestamp:

Jul 1, 2010, 1:44:39 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

8f822c

Parents:

12cf773

Message:

Made all places use the periodicDistance() and periodicDistanceSquared() methods provided by the Box class

File:

• src/Box.cpp (modified) (3 diffs)

src/Box.cpp

@@ -51 +51 @@
 }
 
-Vector Box::translateIn(const Vector &point){
+Vector Box::translateIn(const Vector &point) const{
   return (*M) * point;
 }
 
-Vector Box::translateOut(const Vector &point){
+Vector Box::translateOut(const Vector &point) const{
   return (*Minv) * point;
 }
 
-Vector Box::WrapPeriodically(const Vector &point){
+Vector Box::WrapPeriodically(const Vector &point) const{
   Vector helper = translateOut(point);
   for(int i=NDIM;i--;){
@@ -71 +71 @@
 }
 
-VECTORSET(std::list) Box::explode(const Vector &point){
+VECTORSET(std::list) Box::explode(const Vector &point) const{
   VECTORSET(std::list) res;
 
@@ -91 +91 @@
 }
 
-double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2){
-  VectorSet<std::list<Vector> > expansion = explode(point1);
-  return expansion.minDistSquared(point2);
+double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const{
+  VECTORSET(std::list) expansion = explode(point1);
+  double res = expansion.minDistSquared(point2);
+  return res;
+}
+
+double Box::periodicDistance(const Vector &point1,const Vector &point2) const{
+  double res;
+  res = sqrt(periodicDistanceSquared(point1,point2));
+  return res;
 }