OBRotorRule Class Reference

#include <openbabel/rotor.h>

Public Member Functions
	OBRotorRule (char *buffer, int ref[4], std::vector< double > &vals, double d)
	~OBRotorRule ()
bool	IsValid ()
void	GetReferenceAtoms (int ref[4])
void	SetDelta (double d)
double	GetDelta ()
std::vector< double > &	GetTorsionVals ()
std::string &	GetSmartsString ()
OBSmartsPattern *	GetSmartsPattern ()

Detailed Description

A rule for torsional conformer searching, defined by a SMARTS pattern.

Rules define a SMARTS pattern to match and a set of 4 reference atoms defining the dihedral angle. The rule can either define a set of possible dihedral angles in degrees and/or a "delta" (i.e., all multiples of delta will be considered)

Constructor & Destructor Documentation

OBRotorRule()

OBRotorRule ( char *  buffer, int  ref[4], std::vector< double > &  vals, double  d  )

inline

~OBRotorRule()

~OBRotorRule ( )

inline

Member Function Documentation

IsValid()

bool IsValid ( )

inline

Returns

whether this rotor rule is valid (i.e., is the SMARTS pattern valid)

Referenced by OBRotorRules::ParseLine().

GetReferenceAtoms()

void GetReferenceAtoms ( int  ref[4] )

inline

Returns

a copy of the reference atom indexes inside the SMARTS pattern

These should be freed after use.

SetDelta()

void SetDelta ( double  d )

inline

Set the resolution (delta) of a torsional step in degrees.

GetDelta()

double GetDelta ( )

inline

Returns

the resolution (delta) of a torsional step in degrees

GetTorsionVals()

std::vector<double>& GetTorsionVals ( )

inline

Returns

a reference to the dihedral angles to evaluate (in radians)

GetSmartsString()

std::string& GetSmartsString ( )

inline

Returns

the text of the SMARTS pattern for this rule

GetSmartsPattern()

OBSmartsPattern* GetSmartsPattern ( )

inline

Returns

the exact OBSmartsPattern object for this rule

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

• rotor.h