Changeset 0331ee for src

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:

13c5c1

Parents:

c1353f5

git-author:

Frederik Heber <heber@…> (07/05/13 08:52:08)

git-committer:

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

Message:

Added functor to add non-bonded union of fragments.

• this is done by going through all keysets created so far and placing pair-wise two into a new fragment that are within a given distance.

Location:

src/Fragmentation

Files:

• Graph.hpp (modified) (1 diff)
• Interfragmenter.cpp (added)
• Interfragmenter.hpp (added)
• Makefile.am (modified) (2 diffs)

src/Fragmentation/Graph.hpp

@@ -19 +19 @@
 #include "Fragmentation/KeySet.hpp"
 
-typedef std::pair<int, double> NumberValuePair;
+typedef int fragmentcount_t;
+typedef double TEFactor_t;
+typedef std::pair<fragmentcount_t, TEFactor_t> NumberValuePair;
 typedef std::pair<KeySet, NumberValuePair> GraphPair;
 

src/Fragmentation/Makefile.am

@@ -20 +20 @@
         Fragmentation/helpers.cpp \
         Fragmentation/HessianMatrix.cpp \
+        Fragmentation/Interfragmenter.cpp \
         Fragmentation/KeySet.cpp \
         Fragmentation/MatrixContainer.cpp \
@@ -48 +49 @@
         Fragmentation/HessianMatrix.hpp \
         Fragmentation/HydrogenSaturation_enum.hpp \
+        Fragmentation/Interfragmenter.hpp \
         Fragmentation/KeySet.hpp \
         Fragmentation/MatrixContainer.hpp \