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Last change
on this file since e960b1 was e462b3, checked in by Frederik Heber <heber@…>, 16 years ago |
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Two new bond analysis functions.
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Property mode
set to
100644
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File size:
820 bytes
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| [341850] | 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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| 20 |
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| 21 | /****************************************** forward declarations *****************************/
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| 22 |
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| [e462b3] | 23 | class element;
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| 24 | class molecule;
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| [341850] | 25 |
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| 26 | /********************************************** declarations *******************************/
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| 27 |
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| [e462b3] | 28 | void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
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| 29 | void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, element *type1, element *type2, double &Min, double &Mean, double &Max);
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| 30 |
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| [341850] | 31 | #endif /* ANALYSIS_BONDS_HPP_ */
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