Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ParseParticles_split_forward_backward_Actions
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Last change
on this file since 257bd3 was 9291d04, checked in by Frederik Heber <heber@…>, 13 years ago |
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Split saturation with hydrogen of treatment of hydrogen.
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Property mode
set to
100644
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File size:
1.2 KB
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| [212c179] | 1 | /*
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| 2 | * BondsPerShortestPath.hpp
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| 3 | *
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| 4 | * Created on: Oct 18, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BONDSPERSHORTESTPATH_HPP_
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| 9 | #define BONDSPERSHORTESTPATH_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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| [7d82a5] | 16 | #include "Bond/bond.hpp"
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| [07a47e] | 17 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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| 18 |
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| [212c179] | 19 | #include <list>
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| 20 | #include <vector>
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| 21 |
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| 22 | class atom;
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| [dadc74] | 23 | class KeySet;
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| [212c179] | 24 |
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| 25 | class BondsPerShortestPath
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| 26 | {
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| 27 | public:
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| 28 | explicit BondsPerShortestPath(int _Order);
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| 29 | ~BondsPerShortestPath();
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| 30 |
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| 31 | void InitialiseSPList();
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| 32 | void FreeSPList();
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| 33 | void SetSPList(atom *_Root);
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| 34 | void ResetSPList();
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| [9291d04] | 35 | void FillSPListandLabelVertices(int _RootKeyNr, KeySet &RestrictedKeySet, const enum HydrogenTreatment treatment);
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| [212c179] | 36 | void OutputSPList();
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| 37 | int CountNumbersInBondsList();
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| 38 |
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| 39 | int getOrder() const;
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| 40 |
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| [7d82a5] | 41 | typedef std::list<bond::ptr> BondsPerSP;
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| [212c179] | 42 | typedef std::vector< BondsPerSP > AllSPBonds;
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| 43 |
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| 44 | int *BondsPerSPCount;
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| 45 | AllSPBonds BondsPerSPList;
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| 46 |
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| 47 | private:
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| 48 | //!> bond order (limits BFS exploration and "number of digits" in power set generation
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| 49 | int Order;
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| 50 | };
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| 51 |
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| [d760bb] | 52 | /** Getter for BondsPerShortestPath::Order.
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| 53 | *
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| 54 | * @return returns BondsPerShortestPath::Order
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| 55 | */
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| 56 | #ifdef HAVE_INLINE
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| 57 | inline
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| 58 | #endif
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| 59 | int BondsPerShortestPath::getOrder() const
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| 60 | {
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| 61 | return Order;
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| 62 | }
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| 63 |
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| [212c179] | 64 |
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| 65 | #endif /* BONDSPERSHORTESTPATH_HPP_ */
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