BALL  1.4.79
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
BALL::Rescoring3D Member List

This is the complete list of members for BALL::Rescoring3D, including all inherited members.

addScoreContributions(Molecule *mol)BALL::Rescoring
calculateQuality(double &correlation, double &q2, double &std_error)BALL::Rescoring
check_applicability_BALL::Rescoringprotected
convert_BALL::Rescoringprotected
data_BALL::Rescoringprotected
experimental_affinities_BALL::Rescoringprotected
ff_filename_BALL::Rescoringprotected
free_energy_label_BALL::Rescoringprotected
generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions)BALL::Rescoring3Dprotectedvirtual
generateRegularData3DGrids()BALL::Rescoring3D
generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)BALL::Rescoring3Dprotectedvirtual
getName()BALL::Rescoring
loadModel(String filename)BALL::Rescoring
model_BALL::Rescoringprotected
name_BALL::Rescoringprotected
origin_BALL::Rescoring3Dprotected
predicted_affinities_BALL::Rescoringprotected
recalibrate()BALL::Rescoring
reg3D_grid_names_BALL::Rescoring3Dprotected
rescore(Molecule *mol)BALL::Rescoringvirtual
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
resolution_BALL::Rescoring3Dprotected
saveModel(String filename)BALL::Rescoring
scoring_function_BALL::Rescoringprotected
setup_()BALL::Rescoring3Dprotected
sizeX_BALL::Rescoring3Dprotected
sizeY_BALL::Rescoring3Dprotected
sizeZ_BALL::Rescoring3Dprotected
stddev_out_BALL::Rescoringprotected
use_calibration_BALL::Rescoringprotected
~Rescoring()BALL::Rescoringvirtual
Generated by   doxygen 1.8.7