source: src/Graph/ConnectedSubgraph.hpp@ 25f5b66

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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
Last change on this file since 25f5b66 was 09ac12, checked in by Frederik Heber <heber@…>, 15 years ago

Added new class ConnectedSubgraph.

  • inherits list<atom *>.
  • will be later used by DepthFirstSearchAnalysis.
  • mostly contains a function to generate a molecule from the contained atom list.
  • Property mode set to 100644
File size: 714 bytes
RevLine 
[09ac12]1/*
2 * ConnectedSubgraph.hpp
3 *
4 * Created on: Feb 16, 2011
5 * Author: heber
6 */
7
8#ifndef DISCONNECTEDSUBGRAPH_HPP_
9#define DISCONNECTEDSUBGRAPH_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <list>
17#include <iosfwd>
18
19class atom;
20class molecule;
21
22typedef std::list<atom *> AtomList;
23
24class ConnectedSubgraph : public AtomList
25{
26public:
27 ConnectedSubgraph();
28 ~ConnectedSubgraph();
29
30 /** Create a new molecule in the World and add all contained atoms.
31 *
32 * @return pointer to filled molecule
33 */
34 molecule * getMolecule() const;
35
36private:
37};
38
39std::ostream & operator<<(std::ostream &ost, const ConnectedSubgraph &graph);
40
41#endif /* DISCONNECTEDSUBGRAPH_HPP_ */
Note: See TracBrowser for help on using the repository browser.