OEInteractParams¶
Attention
This API is currently available in C++ and Python.
class OEInteractParams
The OEInteractParams
class provides a general mechanism for retrieving
multiple parameters from methods defined in the OEFFParams
class.
The number and types of parameters required for calculating molecular interactions varies among
force fields. To keep the interface consistent among implementations of
OEFFParams
for various force fields, parameters are stored in the
OEInteractParams
class. Once parameters have been assigned in an
OEInteractParams
instance they may be retrieved using
OEInteractParams.Get
method.
- The
OEInteractParams
class defines the following public methods: -
Constructors¶
OEInteractParams(); OEInteractParams(const OEInteractParams&) = default;
Constructor and copy constructor.
Assignment operator¶
OEInteractParams& operator=(const OEInteractParams&) = default;
Thwe assignment operator
Get¶
double Get(const unsigned int idx) const
Returns the parameter value associated with an integer taken from
OEFFParam
namespace. The integer argument specifies the type of
parameter requested from the OEInteractParams
instance. The requested
parameter type must match OEFFParams
retrieval method to which the
OEInteractParams
instance was passed.
GetList¶
std::vector<double> GetList(const unsigned idx) const
Returns a vector of parameters associated with an integer taken from
OEFFParam
namespace. The integer argument specifies the type of
parameter vector requested from the OEInteractParams
instance.