RotatableBondAngleMap

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KEYWORD

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CHANGES LOG

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USAGE

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class DefinitionEntry ;

This inner class contains the data available in an entry of the dock_flex.defn file of DOCK. An example for such an entry: ______________________________________________________________________ name sp3-sp2 drive_id 12 minimize 1 definition .3 [ 3 H ] definition .2 [ 2 H ] ______________________________________________________________________

  class DefinitionEntry {
  public:
    DefinitionEntry(unsigned int driveID, 
		    const string& atom1Type, const string& atom2Type,
		    const string& atom1Contraints, const string& atom2Contraints) :
		    driveID_(driveID), 
		    atom1Type_(atom1Type), atom2Type_(atom2Type), 
		    atom1Contraints_(atom1Contraints), atom2Contraints_(atom2Contraints) {} 

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void init(const string& driveTableFileName, const string& definitionFileName);

  static void init(const string& driveTableFileName, const string& definitionFileName);

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const vector< float>& getValidAngles(unsigned int driveID);

get angles for a given drive id

  static const vector< float>& getValidAngles(unsigned int driveID);

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const vector< DefinitionEntry>& getDefinitionEntries(string atomType1, string atomType2);

get all possible def entries for atom pair

  static const vector< DefinitionEntry>& getDefinitionEntries(string atomType1, string atomType2);

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