source: src/Fragmentation/UniqueFragments.hpp@ f56e14

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision stable
Last change on this file since f56e14 was aa91de0, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

FIX: size_t definition missing and other fixes.

  • cstddef defines both size_t and NULL.
  • also string include missing.
  • this is in preparation for removing MemDebug include.
  • Property mode set to 100644
File size: 849 bytes
RevLine 
[a03d25]1/*
2 * UniqueFragments.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef UNIQUEFRAGMENTS_HPP_
9#define UNIQUEFRAGMENTS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
[aa91de0]16#include <cstddef>
[a03d25]17#include <vector>
18
19class atom;
[dadc74]20class Graph;
21class KeySet;
[a03d25]22
23/** Structure containing all values in power set combination generation.
24 */
25class UniqueFragments
26{
27public:
[d760bb]28 UniqueFragments(
29 double _TEFactor,
30 std::vector<Graph*> &Leaflets,
31 atom *_Root);
[a03d25]32 ~UniqueFragments();
33
[d760bb]34 void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
[a03d25]35 void Cleanup();
36
[212c179]37 atom * const getRoot() const;
[23fb72]38 void setRoot(atom *_root);
39
[f6d1d0]40 KeySet *FragmentSet;
41 int FragmentCounter;
[23fb72]42
43private:
44 atom *Root;
[212c179]45 double TEFactor;
[d760bb]46 std::vector<Graph*> &Leaflets;
[a03d25]47};
48
49
50#endif /* UNIQUEFRAGMENTS_HPP_ */
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