source: src/bondgraph.hpp@ 0e01b4

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Last change on this file since 0e01b4 was 388049, checked in by Frederik Heber <heber@…>, 15 years ago

Moved functions CountBondsOfTwo(), CountBondsOfThree() and CountHydrogenBridgeBonds() from bondgraph.cpp to analysis_bonds.cpp

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 1.6 KB
RevLine 
[b70721]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 <iostream>
21
[b48ba6]22/*********************************************** defines ***********************************/
23
24#define BONDTHRESHOLD 0.4 //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
25
[b70721]26/****************************************** forward declarations *****************************/
27
28class molecule;
[ae38fb]29class periodentafel;
[b70721]30class MatrixContainer;
31
32/********************************************** definitions *********************************/
33
34/********************************************** declarations *******************************/
35
36
37class BondGraph {
38public:
39 BondGraph(bool IsA);
40 ~BondGraph();
[e138de]41 bool LoadBondLengthTable(const string &filename);
42 bool ConstructBondGraph(molecule * const mol);
[b70721]43 double GetBondLength(int firstelement, int secondelement);
[e138de]44 double SetMaxDistanceToMaxOfCovalentRadii(const molecule * const mol);
[b70721]45
46 void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
47 void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
48
49private:
50 MatrixContainer *BondLengthMatrix;
51 double max_distance;
52 bool IsAngstroem;
53};
54
55#endif /* BONDGRAPH_HPP_ */
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