BALL::ForceFieldEvaluation Class Reference
[Docking of molecular structures]
#include <BALL/STRUCTURE/DOCKING/forceFieldEvaluation.h>
Inheritance diagram for BALL::ForceFieldEvaluation:
Public Member Functions | |
| ForceFieldEvaluation () | |
Default constructor. | |
| ForceFieldEvaluation (ForceField &ff) | |
| virtual | ~ForceFieldEvaluation () |
| void | setForceField (ForceField &ff) |
| void | setOptions (const Options &options) |
| ForceField & | getForceField () |
| const ForceField & | getForceField () const |
| Options & | getOptions () |
| const Options & | getOptions () const |
| virtual std::vector < ConformationSet::Conformation > | operator() (ConformationSet &conformations) throw (Exception::TooManyErrors) |
Protected Attributes | |
| ForceField * | ff_ |
| Options | options_ |
| bool | delete_force_field_ |
Detailed Description
Base class for energetic evaluators of docking results using a force field as scoring function.
Constructor & Destructor Documentation
| BALL::ForceFieldEvaluation::ForceFieldEvaluation | ( | ) |
Default constructor.
| BALL::ForceFieldEvaluation::ForceFieldEvaluation | ( | ForceField & | ff | ) |
| virtual BALL::ForceFieldEvaluation::~ForceFieldEvaluation | ( | ) | [virtual] |
Member Function Documentation
| const ForceField& BALL::ForceFieldEvaluation::getForceField | ( | ) | const |
Reimplemented in BALL::AmberEvaluation.
| ForceField& BALL::ForceFieldEvaluation::getForceField | ( | ) |
Reimplemented in BALL::AmberEvaluation.
| const Options& BALL::ForceFieldEvaluation::getOptions | ( | ) | const |
Reimplemented in BALL::AmberEvaluation.
| Options& BALL::ForceFieldEvaluation::getOptions | ( | ) |
Reimplemented in BALL::AmberEvaluation.
| virtual std::vector<ConformationSet::Conformation> BALL::ForceFieldEvaluation::operator() | ( | ConformationSet & | conformations | ) | throw (Exception::TooManyErrors) [virtual] |
Operations
Reimplemented from BALL::EnergeticEvaluation.
| void BALL::ForceFieldEvaluation::setForceField | ( | ForceField & | ff | ) |
Operations
Reimplemented in BALL::AmberEvaluation.
| void BALL::ForceFieldEvaluation::setOptions | ( | const Options & | options | ) |
Reimplemented in BALL::AmberEvaluation.
Member Data Documentation
bool BALL::ForceFieldEvaluation::delete_force_field_ [protected] |
ForceField* BALL::ForceFieldEvaluation::ff_ [protected] |
Options BALL::ForceFieldEvaluation::options_ [protected] |