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Last change
on this file since 2e06c4 was 2e06c4, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added all commands defined in ParseCommandLineOptions() as Actions.
- Actions are not yet used, except verbose, version and help.
- Files are present and included in Makefile.am
- not unit tests written so far
- no action has been tested so far (except for MapOfActions)
- structure introduced to to transition from ParseCommandLineOptions to actions.
- program name and config file are fixed arguments.
Signed-off-by: Frederik Heber <heber@…>
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Property mode
set to
100644
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File size:
1.6 KB
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| 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 | /*********************************************** defines ***********************************/
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| 23 |
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| 24 | #define BONDTHRESHOLD 0.4 //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
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| 25 |
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| 26 | /****************************************** forward declarations *****************************/
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| 27 |
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| 28 | class molecule;
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| 29 | class BondedParticle;
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| 30 | class MatrixContainer;
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| 31 |
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| 32 | /********************************************** definitions *********************************/
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| 33 |
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| 34 | /********************************************** declarations *******************************/
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| 35 |
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| 36 |
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| 37 | class BondGraph {
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| 38 | public:
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| 39 | BondGraph(bool IsA);
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| 40 | ~BondGraph();
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| 41 | bool LoadBondLengthTable(const string &filename);
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| 42 | bool ConstructBondGraph(molecule * const mol);
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| 43 | double GetBondLength(int firstelement, int secondelement);
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| 44 | double SetMaxDistanceToMaxOfCovalentRadii(const molecule * const mol);
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| 45 |
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| 46 | void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
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| 47 | void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
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| 48 |
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| 49 | private:
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| 50 | MatrixContainer *BondLengthMatrix;
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| 51 | double max_distance;
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| 52 | bool IsAngstroem;
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| 53 | };
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| 54 |
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| 55 | #endif /* BONDGRAPH_HPP_ */
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