OEGenericFF2¶
Attention
This API is currently available in C++ and Python.
class OEGenericFF2 : public OEMolPotential::OEForceField, public OEMolPotential::OEMolFunc2
The OEGenericFF2
class facilitates creation of a user defined
force field of type OEMolFunc2
. The force field instance can be
extended by adding internally or externally defined potential functions.

- The following methods are publicly inherited from
OEFunc0
: - The following methods are publicly inherited from
OEFunc1
: - The following methods are publicly inherited from
OEFunc2
: - The following methods are publicly inherited from
OEMolFunc
: - The following methods are publicly inherited from
OEForceField
: - The
OEGenericFF2
class defines the following public methods: - The following classes derive from this class:
OEMMFFAmber
AddMolFunc¶
bool AddMolFunc(OEMolPotential::OEMolFunc2 &f, bool own=false)
This method defines the interface for adding externally declared functions
to an OEGenericFF2
derived instance. The second argument denotes
whether the OEGenericFF2
derived instance is to take ownership of
the memory occupied by the external function. If ownership is passed, then it would be
deleted during destruction of the OEGenericFF2
derived class. Any object
derived from the OEMolFunc2
may be added using this method. The method
returns true
if the object of OEMolFunc2
is successfully added. Only
one copy of a OEMolFunc2
may be added to an OEGenericFF2
instance. Subsequent attempts to add the same function object to already contained in a
OEGenericFF2
derived class will fail with a return value of false
.
GetComponents¶
std::vector<OEMolPotential::OEMolFunc2*> GetComponents() const
Method returns a vector of pointers to the currently contained OEMolFunc2
instances on this OEGenericFF2
.
RemoveMolFunc¶
bool RemoveMolFunc(OEMolPotential::OEMolFunc2&)
Defines an interface to remove a function previously added to an OEGenericFF2
instance. If the function is not contained in the OEGenericFF2
instance
then the method will return false
. If the function is found and removed successfully, then the
method will return true
.