OEBendParams¶
Attention
This API is currently available in C++ and Python.
class OEBendParams : public OEMolPotential::OEInteractParams
The OEBendParams
class defines generic angle-bend parameters
used in any force field which has bond angle term.
- The following methods are publicly inherited from
OEInteractParams
: - The
OEBendParams
class defines the following public methods:
Constructors¶
OEBendParams(const OEChem::OEBondBase* bond1, const OEChem::OEBondBase* bond2)
OEBendParams(const OEBendParams&) = default;
Constructor and copy constructor.
Constructs an OEBendParams
object for two bonds which
make the bond angle.
GetAtomIndex1¶
unsigned GetAtomIndex1() const
Returns atom index of the first atom for bond angle for which the instance of
OEBendParams
was created.
GetAtomIndex2¶
unsigned GetAtomIndex2() const
Returns atom index of the second atom for bond angle for which the instance of
OEBendParams
was created.
GetAtomIndex3¶
unsigned GetAtomIndex3() const
Returns atom index of the third atom for bond angle for which the instance of
OEBendParams
was created.
IsValid¶
bool IsValid() const
bool IsValid(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>& pred) const
bool IsValid(const OESystem::OEBinaryPredicate<OEChem::OEBondBase, OEChem::OEBondBase>& pred) const;
Methods which check if an instance of the OEBendParams
class was created for the bond angle to be included in force field calculation.
First method is checking if the above instance was correctly constructed, while
two remaining methods provide predicates to test if atoms (second method) and
two bonds which define bond angle belong to that instance.
IsAngle¶
bool IsAngle(const OEChem::OEAtomBase* atom1, const OEChem::OEAtomBase* atom2,
const OEChem::OEAtomBase* atom3) const
Used to check if 3 atom passed as an arguments belong to the current
OEBendParams
instance.