OBRotorKeys Class Reference

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

#include <rotor.h>

List of all members.

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]

Constructor.

Member Function Documentation

void Clear ( void   )  [inline]

Clear all rotors.

unsigned int NumKeys (  )  [inline]

Number of rotor keys (= number of possible conformers).

void AddRotor ( unsigned int  size  )  [inline]

Add a rotor

Parameters:
size the rotor resolution

Referenced by OBForceField::SystematicRotorSearchInitialize().

bool Next (  )  [inline]

Select the next rotor key

Returns:
true if there are more rotor keys

Referenced by OBForceField::SystematicRotorSearchInitialize().

std::vector<int> GetKey (  )  [inline]

Get the currently selected rotor key

Returns:
current rotor key

Referenced by OBForceField::SystematicRotorSearchInitialize().

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