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Last change
on this file since a34fab was 543ce4, checked in by Frederik Heber <heber@…>, 16 years ago |
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Huge change from ofstream * (const) out --> Log().
- first shift was done via regular expressions
- then via error messages from the code
- note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
- make check runs fine
- MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)
Signed-off-by: Frederik Heber <heber@…>
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Property mode
set to
100644
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File size:
1.4 KB
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| [5f697c] | 1 | /*
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| 2 | * bondgraph.hpp
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| 3 | *
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| 4 | * Created on: Oct 29, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BONDGRAPH_HPP_
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| 9 | #define BONDGRAPH_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 | #include <iostream>
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| 21 |
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| 22 | /****************************************** forward declarations *****************************/
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| 23 |
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| 24 | class molecule;
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| [08b88b] | 25 | class periodentafel;
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| [5f697c] | 26 | class MatrixContainer;
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| 27 |
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| 28 | /********************************************** definitions *********************************/
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| 29 |
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| 30 | /********************************************** declarations *******************************/
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| 31 |
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| 32 |
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| 33 | class BondGraph {
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| 34 | public:
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| 35 | BondGraph(bool IsA);
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| 36 | ~BondGraph();
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| [543ce4] | 37 | bool LoadBondLengthTable(const string &filename);
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| 38 | bool ConstructBondGraph(molecule * const mol);
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| [5f697c] | 39 | double GetBondLength(int firstelement, int secondelement);
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| [543ce4] | 40 | double SetMaxDistanceToMaxOfCovalentRadii(const molecule * const mol);
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| [5f697c] | 41 |
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| 42 | void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
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| 43 | void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
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| 44 |
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| 45 | private:
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| 46 | MatrixContainer *BondLengthMatrix;
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| 47 | double max_distance;
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| 48 | bool IsAngstroem;
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| 49 | };
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| 50 |
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| 51 | #endif /* BONDGRAPH_HPP_ */
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