OBRotorKeys Class Reference

#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()

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());

Constructor

Member Function Documentation

Clear()

void Clear ( void  )

inline

Clear all rotors.

NumKeys()

unsigned int NumKeys ( )

inline

Number of rotor keys (= number of possible conformers)

AddRotor()

void AddRotor ( unsigned int  size )

inline

Add a rotor

Parameters

size	the rotor resolution

Referenced by OBForceField::SystematicRotorSearchInitialize(), and OpenBabel::UpdateConformersFromTree().

Next()

bool Next ( )

inline

Select the next rotor key

Returns

true if there are more rotor keys

Referenced by OBForceField::SystematicRotorSearchInitialize().

GetKey()

std::vector<int> GetKey ( )

inline

Get the currently selected rotor key

Returns

current rotor key

Referenced by OBForceField::SystematicRotorSearchInitialize().

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The documentation for this class was generated from the following file:

• rotor.h