Fix_FitPartialCharges
      
      
        
          | Last change
 on this file since eaf08f was             129204, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
Moved bond.* to Bond/, new class GraphEdge which contains graph parts of bond.
 enums Shading and EdgeType are now part of GraphEdge, hence bigger change in
the code where these are used.
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          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.4 KB | 
      
      
| Rev | Line |  | 
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| [129204] | 1 | /* | 
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|  | 2 | * GraphEdge.hpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: Feb 25, 2011 | 
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|  | 5 | *      Author: heber | 
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|  | 6 | */ | 
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|  | 7 |  | 
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|  | 8 | #ifndef GRAPHEDGE_HPP_ | 
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|  | 9 | #define GRAPHEDGE_HPP_ | 
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|  | 10 |  | 
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|  | 11 | // include config.h | 
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|  | 12 | #ifdef HAVE_CONFIG_H | 
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|  | 13 | #include <config.h> | 
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|  | 14 | #endif | 
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|  | 15 |  | 
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|  | 16 | /** This class represents all features of a bond as used within graph | 
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|  | 17 | * algorithms. | 
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|  | 18 | */ | 
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|  | 19 | class GraphEdge | 
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|  | 20 | { | 
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|  | 21 | public: | 
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|  | 22 | /** Constructor. | 
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|  | 23 | */ | 
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|  | 24 | GraphEdge(); | 
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|  | 25 | /** Destructor. | 
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|  | 26 | */ | 
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|  | 27 | virtual ~GraphEdge(); | 
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|  | 28 |  | 
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|  | 29 | enum EdgeType { Undetermined, TreeEdge, BackEdge }; //!< edge type in a graph after Depth-First-Search analysis. | 
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|  | 30 | enum Shading { white, lightgray, darkgray, black };  //!< color in Breadth-First-Search analysis | 
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|  | 31 |  | 
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|  | 32 | bool Cyclic;      //!< flag whether bond is part of a cycle or not, given in DepthFirstSearchAnalysis() | 
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|  | 33 | enum EdgeType Type;//!< whether this is a tree or back edge | 
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|  | 34 |  | 
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|  | 35 | /** Marks vertex as used in DFS. | 
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|  | 36 | * \param color color to mark bond with | 
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|  | 37 | * \return bond::Used, false if bond was already marked used | 
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|  | 38 | */ | 
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|  | 39 | bool MarkUsed(const enum Shading color); | 
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|  | 40 |  | 
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|  | 41 | /** Returns whether vertex was used in DFS. | 
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|  | 42 | * \return bond::Used | 
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|  | 43 | */ | 
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|  | 44 | enum Shading IsUsed(); | 
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|  | 45 |  | 
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|  | 46 | /** Resets used flag in DFS. | 
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|  | 47 | * \return bond::Used | 
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|  | 48 | */ | 
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|  | 49 | void ResetUsed(); | 
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|  | 50 |  | 
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|  | 51 | /** Returns Shading as a char string. | 
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|  | 52 | * \param color the Shading | 
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|  | 53 | * \return string of the flag | 
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|  | 54 | */ | 
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|  | 55 | static std::string getColorName(enum Shading color); | 
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|  | 56 |  | 
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|  | 57 | private: | 
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|  | 58 | enum Shading Used;        //!< marker in depth-first search, DepthFirstSearchAnalysis() | 
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|  | 59 |  | 
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|  | 60 | }; | 
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|  | 61 |  | 
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|  | 62 | #endif /* GRAPHEDGE_HPP_ */ | 
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