source: src/analysis_bonds.hpp@ fa56f0

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Last change on this file since fa56f0 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: 1.3 KB
RevLine 
[96c961]1/*
2 * analysis_bonds.hpp
3 *
4 * Created on: Nov 7, 2009
5 * Author: heber
6 */
7
8#ifndef ANALYSIS_BONDS_HPP_
9#define ANALYSIS_BONDS_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
[388049]20/*********************************************** defines ***********************************/
21
22#define HBRIDGEDISTANCE 3.5 //!< HBridge distance from PCCP Vol 10. 4802-4813
[96c961]23
24/****************************************** forward declarations *****************************/
25
[220cf37]26class element;
[388049]27class MoleculeListClass;
[220cf37]28class molecule;
[96c961]29
30/********************************************** declarations *******************************/
31
[220cf37]32void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
33void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, element *type1, element *type2, double &Min, double &Mean, double &Max);
34
[388049]35int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, element * InterfaceElement);
36int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second);
37int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third);
38
[96c961]39#endif /* ANALYSIS_BONDS_HPP_ */
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