Open Babel
3.0
OpenBabel
OBFFConstraints
OBFFConstraints Member List
This is the complete list of members for
OBFFConstraints
, including all inherited members.
AddAngleConstraint
(int a, int b, int c, double angle)
OBFFConstraints
AddAtomConstraint
(int a)
OBFFConstraints
AddAtomXConstraint
(int a)
OBFFConstraints
AddAtomYConstraint
(int a)
OBFFConstraints
AddAtomZConstraint
(int a)
OBFFConstraints
AddDistanceConstraint
(int a, int b, double length)
OBFFConstraints
AddIgnore
(int a)
OBFFConstraints
AddTorsionConstraint
(int a, int b, int c, int d, double torsion)
OBFFConstraints
Clear
()
OBFFConstraints
DeleteConstraint
(int index)
OBFFConstraints
GetConstraintAtomA
(int index) const
OBFFConstraints
GetConstraintAtomB
(int index) const
OBFFConstraints
GetConstraintAtomC
(int index) const
OBFFConstraints
GetConstraintAtomD
(int index) const
OBFFConstraints
GetConstraintEnergy
()
OBFFConstraints
GetConstraintType
(int index) const
OBFFConstraints
GetConstraintValue
(int index) const
OBFFConstraints
GetFactor
()
OBFFConstraints
GetFixedBitVec
()
OBFFConstraints
inline
GetGradient
(int a)
OBFFConstraints
GetIgnoredBitVec
()
OBFFConstraints
inline
IsFixed
(int a)
OBFFConstraints
IsIgnored
(int a)
OBFFConstraints
IsXFixed
(int a)
OBFFConstraints
IsYFixed
(int a)
OBFFConstraints
IsZFixed
(int a)
OBFFConstraints
OBFFConstraints
()
OBFFConstraints
operator=
(const OBFFConstraints &ai)
OBFFConstraints
inline
SetFactor
(double factor)
OBFFConstraints
Setup
(OBMol &mol)
OBFFConstraints
Size
() const
OBFFConstraints
~OBFFConstraints
()
OBFFConstraints
inline
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