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BALL::Rescoring4D Member List

This is the complete list of members for BALL::Rescoring4D, including all inherited members.

addScoreContributions(Molecule *mol) | BALL::Rescoring |
calculateQuality(double &correlation, double &q2, double &std_error) | BALL::Rescoring |
check_applicability_ | BALL::Rescoring | protected
convert_ | BALL::Rescoring | protected
data_ | BALL::Rescoring | protected
experimental_affinities_ | BALL::Rescoring | protected
ff_filename_ | BALL::Rescoring | protected
free_energy_label_ | BALL::Rescoring | protected
generateAtomScoreContributions_(const Atom *atom, vector< double > &contributions) | BALL::Rescoring4D | protected
BALL::Rescoring3D::generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions) | BALL::Rescoring3D | protected virtual
generateRegularData3DGrids() | BALL::Rescoring3D |
generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v) | BALL::Rescoring3D | protected
BALL::Rescoring::generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *) | BALL::Rescoring | inline protected virtual
getName() | BALL::Rescoring |
loadModel(String filename) | BALL::Rescoring |
model_ | BALL::Rescoring | protected
name_ | BALL::Rescoring | protected
origin_ | BALL::Rescoring3D | protected
predicted_affinities_ | BALL::Rescoring | protected
recalibrate() | BALL::Rescoring |
reg3D_grid_names_ | BALL::Rescoring3D | protected
rescore(Molecule *mol) | BALL::Rescoring | virtual
Rescoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf) | BALL::Rescoring |
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf) | BALL::Rescoring3D |
Rescoring4D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf) | BALL::Rescoring4D |
resolution_ | BALL::Rescoring3D | protected
saveModel(String filename) | BALL::Rescoring |
scoring_function_ | BALL::Rescoring | protected
setup_() | BALL::Rescoring3D | protected
sizeX_ | BALL::Rescoring3D | protected
sizeY_ | BALL::Rescoring3D | protected
sizeZ_ | BALL::Rescoring3D | protected
stddev_out_ | BALL::Rescoring | protected
use_calibration_ | BALL::Rescoring | protected
~Rescoring() | BALL::Rescoring | virtual