Changeset c1353f5

Timestamp:

Aug 9, 2013, 2:20:38 PM (11 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:

0331ee

Parents:

6550cf

git-author:

Frederik Heber <heber@…> (07/05/13 11:05:10)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:38)

Message:

Added AtomIdSet cstor that converts from a KeySet.

• as this requires only KeySets header file, there are no dependency links.

Location:

src

Files:

• AtomIdSet.cpp (modified) (2 diffs)
• AtomIdSet.hpp (modified) (2 diffs)

src/AtomIdSet.cpp

@@ -42 +42 @@
 #include "Atom/atom.hpp"
 #include "Descriptors/AtomIdDescriptor.hpp"
+#include "Fragmentation/KeySet.hpp"
 #include "World.hpp"
 
@@ -54 +55 @@
 AtomIdSet::AtomIdSet(const atomIdSet &_atoms) :
     atoms(_atoms)
+{}
+
+/** Constructor for class AtomIdSet.
+ *
+ * @param _keyset keyset to put into this set
+ */
+AtomIdSet::AtomIdSet(const KeySet &_keyset) :
+  atoms(atomIdSet(_keyset.begin(), _keyset.end()))
 {}
 

src/AtomIdSet.hpp

@@ -22 +22 @@
 #include "types.hpp"
 
+class KeySet;
+
 class atom;
 struct FromIdToAtom :
@@ -42 +44 @@
 
   AtomIdSet(const atomIdSet &_atoms);
+  AtomIdSet(const KeySet &_keysets);
   AtomIdSet(const std::vector<atom *> &_atoms);
   AtomIdSet();