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
|
Last change
on this file since e2925fd was d760bb, checked in by Frederik Heber <heber@…>, 12 years ago |
|
REFACTOR: PowerSetGenerator now creates all orders in one go, not limited to one by one increments.
- atom_bondedparticle's MaxOrder is not a bool but an int containing the
desired final order set by CheckOrderAtSite and compared to AdaptiveOrder
to obtain its old meaning.
- UniqueFragments now contains a vector of n Graphs to place n-body fragments
in that are later combined. Also, cleaned up a lot of old functions and
merged stuff into cstor. FreeAllOrdersList() and CombineAllOrderListIntoOne()
have been adapted accordingly.
- Fragmentation::FragmentBOSSANOVA now uses fully again FragmentLowerOrdersList
which now has the above n slots to place n-body fragments in and which is
passed by ref to UniqueFragments.
- SPFragmentGenerator now always stores the current fragment, only in a specific
slot in UniqueFragment's Graphs, and it recurses if there are enough SP
levels and plces left.
- FIX: BondsPerShortestPath properly prints and informs about resetting the
path list.
- We checked extra that BondFragments come out exactly as before (same order
because of the Graph being a map naturally). The only difference is the
OrderAtSite file which now has more than 0/1 values in the second entry.
|
-
Property mode
set to
100644
|
|
File size:
830 bytes
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| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * UniqueFragments.hpp
|
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| 3 | *
|
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| 4 | * Created on: Oct 18, 2011
|
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| 5 | * Author: heber
|
|---|
| 6 | */
|
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| 7 |
|
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| 8 | #ifndef UNIQUEFRAGMENTS_HPP_
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| 9 | #define UNIQUEFRAGMENTS_HPP_
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| 10 |
|
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| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
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| 15 |
|
|---|
| 16 | #include <vector>
|
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| 17 |
|
|---|
| 18 | class atom;
|
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| 19 | class Graph;
|
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| 20 | class KeySet;
|
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| 21 |
|
|---|
| 22 | /** Structure containing all values in power set combination generation.
|
|---|
| 23 | */
|
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| 24 | class UniqueFragments
|
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| 25 | {
|
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| 26 | public:
|
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| 27 | UniqueFragments(
|
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| 28 | double _TEFactor,
|
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| 29 | std::vector<Graph*> &Leaflets,
|
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| 30 | atom *_Root);
|
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| 31 | ~UniqueFragments();
|
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| 32 |
|
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| 33 | void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
|
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| 34 | void Cleanup();
|
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| 35 |
|
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| 36 | atom * const getRoot() const;
|
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| 37 | void setRoot(atom *_root);
|
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| 38 |
|
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| 39 | KeySet *FragmentSet;
|
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| 40 | int FragmentCounter;
|
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| 41 |
|
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| 42 | private:
|
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| 43 | atom *Root;
|
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| 44 | double TEFactor;
|
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| 45 | std::vector<Graph*> &Leaflets;
|
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| 46 | };
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| 47 |
|
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| 48 |
|
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| 49 | #endif /* UNIQUEFRAGMENTS_HPP_ */
|
|---|
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