Candidate_v1.7.0
stable
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Last change
on this file since 1b84b8 was e71325, checked in by Frederik Heber <heber@…>, 13 years ago |
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FIX: All functions in Fragmentation and related now use const string reference for path/prefix.
- they need nothing more anyway.
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-
Property mode
set to
100644
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File size:
1.1 KB
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| 1 | /*
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| 2 | * AdaptivityMap.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 ADAPTIVITYMAP_HPP_
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| 9 | #define ADAPTIVITYMAP_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 <iosfwd>
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| 17 | #include <string>
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| 18 |
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| 19 | #include <map>
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| 20 |
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| 21 | #include "Fragmentation/KeySet.hpp"
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| 22 |
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| 23 | class AtomMask_t;
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| 24 | class molecule;
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| 25 |
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| 26 | class AdaptivityMap : public std::map<int, KeySet>
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| 27 | {
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| 28 | public:
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| 29 | AdaptivityMap();
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| 30 | ~AdaptivityMap();
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| 31 |
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| 32 | void InsertIntoAdaptiveCriteriaList(int FragOrder, int No, double Value);
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| 33 | void ScanAdaptiveFileIntoMap(const std::string &path);
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| 34 | void ReMapAdaptiveCriteriaListToValue(molecule *mol);
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| 35 | int CountLinesinFile(std::ifstream &InputFile) const;
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| 36 | bool MarkUpdateCandidates(AtomMask_t &AtomMask, int Order, molecule *mol) const ;
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| 37 |
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| 38 | bool IsAdaptiveCriteriaListEmpty() const;
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| 39 |
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| 40 | private:
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| 41 | typedef std::map<double, std::pair<int,int> > AdaptiveCriteriaValueMap;
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| 42 | typedef std::map<int, std::pair<double,int> > AdaptiveCriteriaIndexMap;
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| 43 |
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| 44 | AdaptiveCriteriaIndexMap *AdaptiveCriteriaList;
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| 45 | AdaptiveCriteriaValueMap *FinalRootCandidates;
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| 46 | };
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| 47 |
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| 48 |
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| 49 | #endif /* ADAPTIVITYMAP_HPP_ */
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