BALL
1.4.1
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#include <BALL/STRUCTURE/DOCKING/amberEvaluation.h>
Public Member Functions | |
AmberEvaluation () | |
AmberEvaluation (AmberFF &ff) | |
AmberEvaluation (AmberFF &ff, Options &option) | |
virtual | ~AmberEvaluation () |
void | setForceField (ForceField &ff) |
void | setOptions (const Options &options) |
ForceField & | getForceField () |
const ForceField & | getForceField () const |
Options & | getOptions () |
const Options & | getOptions () const |
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ForceFieldEvaluation () | |
Default constructor. | |
ForceFieldEvaluation (ForceField &ff) | |
virtual | ~ForceFieldEvaluation () |
virtual std::vector < ConformationSet::Conformation > | operator() (ConformationSet &conformations) throw (Exception::TooManyErrors) |
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EnergeticEvaluation () | |
virtual | ~EnergeticEvaluation () |
Additional Inherited Members | |
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ForceField * | ff_ |
Options | options_ |
bool | delete_force_field_ |
A class for energetic evaluators of docking results using an AMBER force field as scoring function.
Definition at line 26 of file amberEvaluation.h.
BALL::AmberEvaluation::AmberEvaluation | ( | ) |
BALL::AmberEvaluation::AmberEvaluation | ( | AmberFF & | ff | ) |
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virtual |
ForceField& BALL::AmberEvaluation::getForceField | ( | ) |
Reimplemented from BALL::ForceFieldEvaluation.
const ForceField& BALL::AmberEvaluation::getForceField | ( | ) | const |
Reimplemented from BALL::ForceFieldEvaluation.
Options& BALL::AmberEvaluation::getOptions | ( | ) |
Reimplemented from BALL::ForceFieldEvaluation.
const Options& BALL::AmberEvaluation::getOptions | ( | ) | const |
Reimplemented from BALL::ForceFieldEvaluation.
void BALL::AmberEvaluation::setForceField | ( | ForceField & | ff | ) |
Operations
Reimplemented from BALL::ForceFieldEvaluation.
void BALL::AmberEvaluation::setOptions | ( | const Options & | options | ) |
Reimplemented from BALL::ForceFieldEvaluation.