Changeset d66cb7 for src/Box.hpp

Timestamp:

Feb 22, 2012, 11:28:41 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:

c52e08

Parents:

dd067a

git-author:

Frederik Heber <heber@…> (01/02/12 19:04:42)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:28:41)

Message:

Replaced Conditions_t by BoundaryConditions::BCContainer in class Box.

File:

• src/Box.hpp (modified) (4 diffs)

src/Box.hpp

@@ -25 +25 @@
 #include "LinearAlgebra/VectorSet.hpp"
 
+#include "Box_BoundaryConditions.hpp"
+
 /**
  * A simple class that can be used to store periodic Boxes
@@ -41 +43 @@
     NotificationType_MAX  // denotes the maximum of available notification types
   };
-
-  typedef enum{
-    Wrap,
-    Bounce,
-    Ignore
-  } BoundaryCondition_t;
-
-  typedef std::vector<BoundaryCondition_t> Conditions_t;
 
   Box();
@@ -121 +115 @@
 
   Shape getShape() const;
-  const Conditions_t getConditions() const;
-  void setCondition(int,BoundaryCondition_t);
+
+  const BoundaryConditions::Conditions_t getConditions() const;
+  void setCondition(size_t i,const BoundaryConditions::BoundaryCondition_t condition);
 
   const std::vector<std::pair<Plane,Plane> > getBoundingPlanes() const;
@@ -149 +144 @@
   mutable std::vector<int> index;
 
-  Conditions_t conditions;
+  BoundaryConditions::BCContainer conditions;
   RealSpaceMatrix *M;    //!< Defines the layout of the box
   RealSpaceMatrix *Minv; //!< Inverse of M to avoid recomputation