Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
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_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
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 440ac3 was 0331ee, checked in by Frederik Heber <heber@…>, 11 years ago |
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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.
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-
Property mode
set to
100644
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|
File size:
1.0 KB
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| Line | |
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| 1 | /*
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| 2 | * Graph.hpp
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| 3 | *
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| 4 | * Created on: Oct 20, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef FRAGMENTATION_GRAPH_HPP_
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| 9 | #define FRAGMENTATION_GRAPH_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include <map>
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| 17 | #include <string>
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| 18 |
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| 19 | #include "Fragmentation/KeySet.hpp"
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| 20 |
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| 21 | typedef int fragmentcount_t;
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| 22 | typedef double TEFactor_t;
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| 23 | typedef std::pair<fragmentcount_t, TEFactor_t> NumberValuePair;
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| 24 | typedef std::pair<KeySet, NumberValuePair> GraphPair;
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| 25 |
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| 26 | class AdaptivityMap;
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| 27 | class molecule;
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| 28 |
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| 29 | class Graph : public std::map <KeySet, NumberValuePair >
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| 30 | {
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| 31 | public:
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| 32 | Graph();
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| 33 | ~Graph();
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| 34 |
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| 35 | void InsertGraph(const Graph &graph, int &counter);
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| 36 |
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| 37 | bool ParseKeySetFile(const std::string &path);
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| 38 | bool StoreKeySetFile(const std::string &path) const;
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| 39 | bool ParseTEFactorsFile(char *path);
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| 40 | bool StoreTEFactorsFile(char *path) const;
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| 41 |
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| 42 | Graph getLocalGraph(const molecule* mol) const;
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| 43 |
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| 44 | AdaptivityMap * GraphToAdaptivityMap() const;
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| 45 | };
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| 46 |
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| 47 | typedef std::pair<Graph::iterator, bool> GraphTestPair;
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| 48 |
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| 49 | #endif /* FRAGMENTATION_GRAPH_HPP_ */
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