A class to generate all possible rotorKeys. More...

#include <openbabel/rotor.h>

Public Member Functions
	OBRotorKeys ()
void	Clear ()
unsigned int	NumKeys ()
void	AddRotor (unsigned int size)
bool	Next ()
std::vector< int >	GetKey ()

Detailed Description

A class to generate all possible rotorKeys.

Constructor & Destructor Documentation

OBRotorKeys ( ) [inline]

A class to generate all possible rotorKeys.

This class can generate all possible rotor keys for a set of OBRotors which can all have their own resolution. Thanks to Yongjin Xu for this patch.

the code blow is taken from OBForceField::SystematicRotorSearch():

      #include <openbabel/rotor.h>
      #include <openbabel/mol.h>

      // See OBConversion class to fill the mol object.
      OBMol mol;
      OBRotorList rl;
      OBRotamerList rotamers;

      rl.Setup(_mol);
      rotamers.SetBaseCoordinateSets(_mol);
      rotamers.Setup(_mol, rl);

      cout << "number of rotatable bonds: " <<  rl.Size() << endl;

      if (!rl.Size()) { // only one conformer
        cout << "generated only one conformer" << endl;
        // exit here
      }

      OBRotorKeys rotorKeys;
      OBRotorIterator ri;
      OBRotor *rotor = rl.BeginRotor(ri);
      for (int i = 1; i < rl.Size() + 1; ++i, rotor = rl.NextRotor(ri)) { // foreach rotor
        rotorKeys.AddRotor(rotor->GetResolution().size());
      }

      while (rotorKeys.Next()) {
        std::vector<int> rotorKey = rotorKeys.GetKey();
        cout << "rotorKey = " << rotorKey[1] << " " << rotorKey[2] << endl;
        rotamers.AddRotamer(rotorKey);
      }

      rotamers.ExpandConformerList(_mol, _mol.GetConformers());