source: src/Fragmentation/fragmentation_helpers.hpp@ ba1823

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Last change on this file since ba1823 was ba1823, checked in by Frederik Heber <heber@…>, 14 years ago

Moved all helpers fragmentation functions into folder src/Fragmentation.
  • Property mode set to 100644
File size: 2.8 KB
Line 
1/*
2 * fragmentation_helpers.hpp
3 *
4 * Created on: Oct 18, 2011
5 * Author: heber
6 */
7
8#ifndef FRAGMENTATION_HELPERS_HPP_
9#define FRAGMENTATION_HELPERS_HPP_
10
11
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <list>
17#include <map>
18#include <string>
19#include <vector>
20
21#include "graph.hpp"
22
23class bond;
24class molecule;
25
26bool ScanBufferIntoKeySet(char *buffer, KeySet &CurrentSet);
27bool ParseKeySetFile(std::string &path, Graph *&FragmentList);
28bool ParseTEFactorsFile(char *path, Graph *FragmentList);
29bool StoreKeySetFile(Graph &KeySetList, std::string &path);
30bool StoreTEFactorsFile(Graph &KeySetList, char *path);
31std::map<int,KeySet> * GraphToIndexedKeySet(Graph *GlobalKeySetList);
32void InsertIntoAdaptiveCriteriaList(std::map<int, std::pair<double,int> > *AdaptiveCriteriaList, std::map<int,KeySet> &IndexKeySetList, int FragOrder, int No, double Value);
33int CountLinesinFile(std::ifstream &InputFile);
34std::map<int, std::pair<double,int> > * ScanAdaptiveFileIntoMap(std::string &path, std::map<int,KeySet> &IndexKeySetList);
35std::map<double, std::pair<int,int> > * ReMapAdaptiveCriteriaListToValue(std::map<int, std::pair<double,int> > *AdaptiveCriteriaList, molecule *mol);
36bool MarkUpdateCandidates(bool *AtomMask, std::map<double, std::pair<int,int> > &FinalRootCandidates, int Order, molecule *mol);
37void PrintAtomMask(bool *AtomMask, int AtomCount);
38void SPFragmentGenerator_ClearingTouched(int verbosity, int *&TouchedList, int SubOrder, int &TouchedIndex);
39int AddPowersetToSnakeStack(int verbosity, int CurrentCombination, int SetDimension, KeySet *FragmentSet, std::vector<bond *> &BondsSet, int *&TouchedList, int &TouchedIndex);
40int CountSetMembers(std::list<bond *>::const_iterator SetFirst, std::list<bond *>::const_iterator SetLast, int *&TouchedList, int TouchedIndex);
41int FillBondsList(std::vector<bond *> &BondsList, std::list<bond *>::const_iterator SetFirst, std::list<bond *>::const_iterator SetLast, int *&TouchedList, int TouchedIndex);
42void RemoveAllTouchedFromSnakeStack(int verbosity, KeySet *FragmentSet, int *&TouchedList, int &TouchedIndex);
43void InitialiseSPList(int Order, struct UniqueFragments &FragmentSearch);
44void FreeSPList(int Order, struct UniqueFragments &FragmentSearch);
45void SetSPList(int Order, struct UniqueFragments &FragmentSearch);
46void ResetSPList(int Order, struct UniqueFragments &FragmentSearch);
47void FillSPListandLabelVertices(int Order, struct UniqueFragments &FragmentSearch, molecule *mol, KeySet RestrictedKeySet);
48void OutputSPList(int Order, struct UniqueFragments &FragmentSearch);
49int CountNumbersInBondsList(int Order, struct UniqueFragments &FragmentSearch);
50int CombineAllOrderListIntoOne(Graph *&FragmentList, Graph ***FragmentLowerOrdersList, KeyStack &RootStack, molecule *mol);
51void FreeAllOrdersList(Graph ***FragmentLowerOrdersList, KeyStack &RootStack, molecule *mol);
52
53#endif /* FRAGMENTATION_HELPERS_HPP_ */
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