source: src/bondgraph.hpp@ 4e855e

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Last change on this file since 4e855e was 4e855e, checked in by Frederik Heber <heber@…>, 14 years ago

BondGraph::LoadBondLengthTable() now accepts istream instead of const char *.

  • This has been quite a lot of work because the matrix parsing is involved.
  • Hence, the fix is not really clean, this should get fixed as soon as we deal with the BondGraph implementation.
  • This fixes ticket #130.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * bondgraph.hpp
3 *
4 * Created on: Oct 29, 2009
5 * Author: heber
6 */
7
8#ifndef BONDGRAPH_HPP_
9#define BONDGRAPH_HPP_
10
11using namespace std;
12
13/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <iosfwd>
21
22
23/****************************************** forward declarations *****************************/
24
25class molecule;
26class BondedParticle;
27class MatrixContainer;
28
29/********************************************** definitions *********************************/
30
31/********************************************** declarations *******************************/
32
33
34class BondGraph {
35public:
36 BondGraph(bool IsA);
37 ~BondGraph();
38 bool LoadBondLengthTable(std::istream &input);
39 bool ConstructBondGraph(molecule * const mol);
40 double GetBondLength(int firstelement, int secondelement);
41 double SetMaxDistanceToMaxOfCovalentRadii(const molecule * const mol);
42
43 void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
44 void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
45
46 double getMaxDistance() const;
47
48private:
49 static const double BondThreshold;
50
51 MatrixContainer *BondLengthMatrix;
52 double max_distance;
53 bool IsAngstroem;
54};
55
56#endif /* BONDGRAPH_HPP_ */
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