OBRotorRule Class Reference

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

#include <openbabel/rotor.h>

List of all members.

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 ()

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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)

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Constructor & Destructor Documentation

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

~OBRotorRule

(

)

[inline]

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Member Function Documentation

bool IsValid

(

)

[inline]

Returns:

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

Referenced by OBRotorRules::ParseLine().

void GetReferenceAtoms

(

int

ref[4] )

[inline]

Returns:

a copy of the reference atom indexes inside the SMARTS pattern

These should be freed after use.

void SetDelta

(

double

d )

[inline]

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

double GetDelta

(

)

[inline]

Returns:

the resolution (delta) of a torsional step in degrees

std::vector<double>& GetTorsionVals

(

)

[inline]

Returns:

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

std::string& GetSmartsString

(

)

[inline]

Returns:

the text of the SMARTS pattern for this rule

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