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 ()
OBSmartsPatternGetSmartsPattern ()

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

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

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