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UniqueFragments.hpp@ 972412

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Last change on this file since 972412 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.

File size: 830 bytes

Rev	Line
[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
	16	#include <vector>
	17
	18	class atom;
[dadc74]	19	class Graph;
	20	class KeySet;
[a03d25]	21
	22	/** Structure containing all values in power set combination generation.
	23	*/
	24	class UniqueFragments
	25	{
	26	public:
[d760bb]	27	UniqueFragments(
	28	double _TEFactor,
	29	std::vector<Graph*> &Leaflets,
	30	atom *_Root);
[a03d25]	31	~UniqueFragments();
	32
[d760bb]	33	void InsertFragmentIntoGraph(const size_t order); // Insert a KeySet into a Graph
[a03d25]	34	void Cleanup();
	35
[212c179]	36	atom * const getRoot() const;
[23fb72]	37	void setRoot(atom *_root);
	38
[f6d1d0]	39	KeySet *FragmentSet;
	40	int FragmentCounter;
[23fb72]	41
	42	private:
	43	atom *Root;
[212c179]	44	double TEFactor;
[d760bb]	45	std::vector<Graph*> &Leaflets;
[a03d25]	46	};
	47
	48
	49	#endif /* UNIQUEFRAGMENTS_HPP_ */

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