Changeset a1c8fa for src/Atom/atom_bondedparticleinfo.cpp

Timestamp:

Oct 20, 2016, 8:54:23 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, Candidate_v1.7.0, Candidate_v1.7.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_ForceAnnealing, Fix_ParseParticles, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

72e40d0

Parents:

064b34

git-author:

Frederik Heber <heber@…> (09/27/16 09:58:43)

git-committer:

Frederik Heber <heber@…> (10/20/16 20:54:23)

Message:

FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored per trajectory step.

• adapted uses in AdaptivityMap and Fragmentation as members are now protected.

File:

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

src/Atom/atom_bondedparticleinfo.cpp

@@ -45 +45 @@
 BondList BondedParticleInfo::emptyList;
 
-/** Constructor of class BondedParticleInfo.
- */
-BondedParticleInfo::BondedParticleInfo() :
-  AdaptiveOrder(0),
-  MaxOrder(0)
-{}
-
-/** Destructor of class BondedParticleInfo.
- */
-BondedParticleInfo::~BondedParticleInfo()
-{}
-
 void BondedParticleInfo::AppendTrajectoryStep(const unsigned int _step)
 {
@@ -74 +62 @@
 }
 
+template <class List_t>
+void setEntryInList(
+    List_t &_list,
+    const typename List_t::key_type _step,
+    const typename List_t::mapped_type &_value)
+{
+  typename List_t::iterator iter =
+    _list.find(_step);
+  if (iter != _list.end())
+    iter->second = _value;
+  else
+    _list.insert( std::make_pair(_step, _value) );
+}
+
+template <class List_t>
+const typename List_t::mapped_type& getEntryInList(
+    const List_t &_list,
+    const typename List_t::key_type _step,
+    const typename List_t::mapped_type &_empty)
+{
+  typename List_t::const_iterator iter =
+    _list.find(_step);
+  if (iter != _list.end())
+    return iter->second;
+  return _empty;
+}
+
 const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
 {
-  BondTrajectory_t::const_iterator iter =
-    ListOfBonds.find(_step);
-  if (iter != ListOfBonds.end())
-    return iter->second;
-  return emptyList;
+  return getEntryInList<BondTrajectory_t>(ListOfBonds, _step, emptyList);
 }
+
+const unsigned char& BondedParticleInfo::getMaxOrder() const
+{
+  return getMaxOrder(WorldTime::getTime());
+}
+
+const unsigned char& BondedParticleInfo::getMaxOrder(unsigned int _step) const
+{
+  static unsigned char emptyOrder=0;
+  return getEntryInList<OrderTrajectory_t>(MaxOrder, _step, emptyOrder);
+}
+
+void BondedParticleInfo::setMaxOrder(unsigned char _value)
+{
+  setMaxOrder(WorldTime::getTime(), _value);
+}
+
+void BondedParticleInfo::setMaxOrder(unsigned int _step, const unsigned char _value)
+{
+  setEntryInList<OrderTrajectory_t>(MaxOrder, _step, _value);
+}
+
+const unsigned char& BondedParticleInfo::getAdaptiveOrder() const
+{
+  return getAdaptiveOrder(WorldTime::getTime());
+}
+
+const unsigned char& BondedParticleInfo::getAdaptiveOrder(unsigned int _step) const
+{
+  static unsigned char emptyOrder=0;
+  return getEntryInList<OrderTrajectory_t>(AdaptiveOrder, _step, emptyOrder);
+}
+
+void BondedParticleInfo::setAdaptiveOrder(unsigned char _value)
+{
+  setAdaptiveOrder(WorldTime::getTime(), _value);
+}
+
+void BondedParticleInfo::setAdaptiveOrder(unsigned int _step, const unsigned char _value)
+{
+  setEntryInList<OrderTrajectory_t>(AdaptiveOrder, _step, _value);
+}
+