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Last change
on this file since 23b6cf was 9b5a2c, checked in by Frederik Heber <heber@…>, 14 years ago |
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Moved analysis modules into subfolder Analysis along with its unit tests.
- new Makefiles are included in src/Makefile.am and src/unittests/Makefile.am.
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Property mode
set to
100644
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File size:
1.4 KB
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| [96c961] | 1 | /*
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| 2 | * analysis_bonds.hpp
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| 3 | *
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| 4 | * Created on: Nov 7, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ANALYSIS_BONDS_HPP_
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| 9 | #define ANALYSIS_BONDS_HPP_
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| 10 |
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| 11 | using namespace std;
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| 12 |
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| 13 | /*********************************************** includes ***********************************/
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| [388049] | 20 | /*********************************************** defines ***********************************/
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| 21 |
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| [88b400] | 22 | const double HBRIDGEDISTANCE=3.5; //!< HBridge distance from PCCP Vol 10. 4802-4813
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| [96c961] | 23 |
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| 24 | /****************************************** forward declarations *****************************/
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| 25 |
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| [220cf37] | 26 | class element;
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| [388049] | 27 | class MoleculeListClass;
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| [220cf37] | 28 | class molecule;
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| [96c961] | 29 |
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| 30 | /********************************************** declarations *******************************/
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| 31 |
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| [220cf37] | 32 | void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
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| [4eb4fe] | 33 | void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
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| [220cf37] | 34 |
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| [bfd839] | 35 | int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement, const element * Interface2Element);
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| [388049] | 36 | int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second);
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| 37 | int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third);
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| 38 |
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| [96c961] | 39 | #endif /* ANALYSIS_BONDS_HPP_ */
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