source: src/Analysis/analysis_bonds.hpp@ 092ede

ForceAnnealing_oldresults IndependentFragmentGrids_IntegrationTest
Last change on this file since 092ede was 2bfc5b, checked in by Frederik Heber <heber@…>, 10 years ago

Replaced MoleculeListClass in analysis_bonds by vector of molecules.
  • 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
11#include <vector>
12
13using namespace std;
14
15/*********************************************** includes ***********************************/
16
17// include config.h
18#ifdef HAVE_CONFIG_H
19#include <config.h>
20#endif
21
22/*********************************************** defines ***********************************/
23
24const double HBRIDGEDISTANCE=3.5; //!< HBridge distance from PCCP Vol 10. 4802-4813
25
26/****************************************** forward declarations *****************************/
27
28class element;
29class molecule;
30
31/********************************************** declarations *******************************/
32
33void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
34void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
35
36int CountHydrogenBridgeBonds(const std::vector<molecule *> &molecules, const element * InterfaceElement, const element * Interface2Element);
37int CountBondsOfTwo(const std::vector<molecule *> &molecules, const element * const first, const element * const second);
38int CountBondsOfThree(const std::vector<molecule *> &molecules, const element * const first, const element * const second, const element * const third);
39
40#endif /* ANALYSIS_BONDS_HPP_ */
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