Changeset 9d83b6 for src/atom_bondedparticleinfo.cpp

Timestamp:

Feb 24, 2011, 6:51:32 PM (14 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:

a2bdbe

Parents:

c0d9eb

git-author:

Frederik Heber <heber@…> (02/24/11 14:41:13)

git-committer:

Frederik Heber <heber@…> (02/24/11 18:51:32)

Message:

BondedParticleInfo now has vector<BondList>

• vector<BondList> ListOfBonds is private, getter for (non-)const access.
• Access everywhere to ListOfBonds replaced by respective getter.
• Access is as of now always to time step zero.
• greatest impact is on molecule... files, and ListOfBondsUnitTest.

File:

• src/atom_bondedparticleinfo.cpp (modified) (2 diffs)

src/atom_bondedparticleinfo.cpp

@@ -20 +20 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "CodePatterns/Assert.hpp"
+
+#include "WorldTime.hpp"
+
 #include "atom_bondedparticleinfo.hpp"
 
@@ -27 +31 @@
   AdaptiveOrder(0),
   MaxOrder(false)
-{};
+{}
 
 /** Destructor of class BondedParticleInfo.
  */
 BondedParticleInfo::~BondedParticleInfo()
+{}
+
+const BondList& BondedParticleInfo::getListOfBonds() const
 {
-};
+  ASSERT(WorldTime::getTime() < ListOfBonds.size(),
+      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+      +toString(WorldTime::getTime())
+      +" not in [0,"+toString(ListOfBonds.size())+").");
+  return ListOfBonds[WorldTime::getTime()];
+}
 
+BondList& BondedParticleInfo::getListOfBonds()
+{
+  const unsigned int size = ListOfBonds.size();
+  ASSERT(WorldTime::getTime() <= size,
+      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+      +toString(WorldTime::getTime())
+      +" not in [0,"+toString(size)+"].");
+  if (WorldTime::getTime() == size) {
+    ListOfBonds.push_back(BondList());
+  }
+  return ListOfBonds[WorldTime::getTime()];
+}
+
+const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
+{
+  ASSERT(_step < ListOfBonds.size(),
+      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+      +toString(WorldTime::getTime())
+      +" not in [0,"+toString(ListOfBonds.size())+").");
+  return ListOfBonds[_step];
+}
+
+BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
+{
+  const unsigned int size = ListOfBonds.size();
+  ASSERT(_step <= size,
+      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+      +toString(_step)
+      +" not in [0,"+toString(size)+"].");
+  if (_step == size) {
+    ListOfBonds.push_back(BondList());
+  }
+  return ListOfBonds[_step];
+}