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Last change
on this file since 08b88b was 08b88b, checked in by Frederik Heber <heber@…>, 16 years ago |
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Fixing not created adjacency list, partially fixing subgraph dissection in config::Load()
- CreateAdjacencyList() was called with zero bonddistance.
- this was due to max_distance not being initialised in the constructor to 0 and subsequently not set if Bond Length Table was not found.
- new function SetMaxDistanceToMaxOfCovalentRadii() which sets the max_distance to twice the max of covalent radii of all elements.
- config::Load() - atoms in copied molecule (by DepthFirstSearchAnalysis()) are made their own father (and originals are removed).
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Property mode
set to
100644
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File size:
1.5 KB
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| 1 | /*
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| 2 | * bondgraph.hpp
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| 3 | *
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| 4 | * Created on: Oct 29, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BONDGRAPH_HPP_
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| 9 | #define BONDGRAPH_HPP_
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| 10 |
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| 11 | using namespace std;
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| 12 |
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| 13 | /*********************************************** includes ***********************************/
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| 20 | #include <iostream>
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| 21 |
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| 22 | /****************************************** forward declarations *****************************/
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| 23 |
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| 24 | class molecule;
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| 25 | class periodentafel;
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| 26 | class MatrixContainer;
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| 27 |
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| 28 | /********************************************** definitions *********************************/
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| 29 |
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| 30 | /********************************************** declarations *******************************/
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| 31 |
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| 32 |
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| 33 | class BondGraph {
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| 34 | public:
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| 35 | BondGraph(bool IsA);
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| 36 | ~BondGraph();
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| 37 | bool LoadBondLengthTable(ofstream * const out, const string &filename);
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| 38 | bool ConstructBondGraph(ofstream * const out, molecule * const mol);
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| 39 | double GetBondLength(int firstelement, int secondelement);
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| 40 | double SetMaxDistanceToMaxOfCovalentRadii(ofstream * const out, const periodentafel * const periode);
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| 41 |
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| 42 | void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
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| 43 | void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
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| 44 |
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| 45 | private:
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| 46 | MatrixContainer *BondLengthMatrix;
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| 47 | double max_distance;
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| 48 | bool IsAngstroem;
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| 49 | };
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| 50 |
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| 51 | #endif /* BONDGRAPH_HPP_ */
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