source: src/Analysis/analysis_bonds.hpp@ 97dff0

Last change on this file since 97dff0 was 9b5a2c, checked in by Frederik Heber <heber@…>, 14 years ago

Moved analysis modules into subfolder Analysis along with its unit tests.

  • new Makefiles are included in src/Makefile.am and src/unittests/Makefile.am.
  • Property mode set to 100644
File size: 1.4 KB
Line 
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
20/*********************************************** defines ***********************************/
21
22const double HBRIDGEDISTANCE=3.5; //!< HBridge distance from PCCP Vol 10. 4802-4813
23
24/****************************************** forward declarations *****************************/
25
26class element;
27class MoleculeListClass;
28class molecule;
29
30/********************************************** declarations *******************************/
31
32void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
33void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
34
35int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement, const element * Interface2Element);
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
39#endif /* ANALYSIS_BONDS_HPP_ */
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