BALL  1.4.79
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BALL::GeometricFit Member List

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

abort()BALL::DockingAlgorithmvirtual
abort_BALL::DockingAlgorithmprotected
ALL_INTERMEDIATE_POSES enum valueBALL::DockingAlgorithm
BEST_INTERMEDIATE_POSES enum valueBALL::DockingAlgorithm
calcConjugate_(ProteinIndex pro_idx)BALL::GeometricFitprotected
calculateRMSD(const AtomContainer &S1, const AtomContainer &S2, int *no_matched_atoms=NULL)BALL::DockingAlgorithm
changeProteinOrientation_(System &system, Vector3 euler_ang)BALL::GeometricFitprotected
CONNOLLY enum valueBALL::GeometricFit
current_round_BALL::GeometricFitprotected
destroy_()BALL::GeometricFitprotected
display_mode_BALL::DockingAlgorithmprotected
DISPLAYMODE enum nameBALL::DockingAlgorithm
DockingAlgorithm()BALL::DockingAlgorithm
DockingAlgorithm(System &receptor, System &ligand, Options &new_options)BALL::DockingAlgorithm
DockingAlgorithm(System &receptor, System &ligand)BALL::DockingAlgorithm
dockLigand(AtomContainer &ligand, bool verbose=0)BALL::DockingAlgorithmvirtual
doPreTranslation_(ProteinIndex pro_idx)BALL::GeometricFitprotected
FFT_grid_a_BALL::GeometricFitprotected
FFT_grid_b_BALL::GeometricFitprotected
FFT_grid_lower_coord_BALL::GeometricFitprotected
FFT_grid_lower_index_BALL::GeometricFitprotected
FFT_grid_origin_BALL::GeometricFitprotected
FFT_grid_size_index_BALL::GeometricFitprotected
FFT_grid_upper_coord_BALL::GeometricFitprotected
FFT_grid_upper_index_BALL::GeometricFitprotected
FFTGridMulti_()BALL::GeometricFitprotected
findConnollySurfacePoints_(System &system, ProteinIndex pro_idx)BALL::GeometricFitprotected
findFTDockInsidePoints_(System &system, ProteinIndex pro_idx)BALL::GeometricFitprotected
findFTDockSurfacePoints_(System &system, ProteinIndex pro_idx)BALL::GeometricFitprotected
findInsidePoints_(System &system, ProteinIndex pro_idx)BALL::GeometricFitprotected
findVanDerWaalsSurfacePoints_(System &system, ProteinIndex pro_idx)BALL::GeometricFitprotected
finish()BALL::DockingAlgorithmvirtual
finished_BALL::DockingAlgorithmprotected
FTDOCK enum valueBALL::GeometricFit
GeometricFit()BALL::GeometricFit
GeometricFit(System &system1, System &system2)BALL::GeometricFit
GeometricFit(Options &new_options)BALL::GeometricFit
GeometricFit(System &system1, System &system2, Options &new_options)BALL::GeometricFit
GeometricFit(const GeometricFit &geo_fit)BALL::GeometricFit
getConformationSet(Index total_number=0)BALL::GeometricFitvirtual
getDisplayMode()BALL::DockingAlgorithm
getGlobalPeak_(Peak_ *peak_list)BALL::GeometricFitprotected
getLigand()BALL::DockingAlgorithm
getMassCenter_(System &system)BALL::GeometricFitprotected
getName()BALL::DockingAlgorithm
getOrientation(Index con_num) const BALL::GeometricFit
getProgress() const BALL::GeometricFitvirtual
getRadius_(System &system)BALL::GeometricFitprotected
getReferenceLigand()BALL::DockingAlgorithm
getScoringFunction()BALL::DockingAlgorithm
getSeparation_(const Vector3 &mat_pos)BALL::GeometricFitprotected
getTranslation(Index con_num) const BALL::GeometricFit
getTranslation_(const Vector3 &mat_pos)BALL::GeometricFitprotected
getVisualizationPose()BALL::DockingAlgorithm
getVisualizationPoseScore()BALL::DockingAlgorithm
hasFinished() const BALL::GeometricFitvirtual
initFFTGrid_(ProteinIndex pro_idx)BALL::GeometricFitprotected
initGridSizes_()BALL::GeometricFitprotected
ligand_BALL::DockingAlgorithmprotected
makeFFTGrid_(ProteinIndex pro_idx)BALL::GeometricFitprotected
mapCompounds(const AtomContainer &S1, const AtomContainer &S2, Size &no_matched_heavy_atoms, double &rmsd, double upper_bound, double lower_bound, double tolerance)BALL::DockingAlgorithmstatic
mapLigandOntoReferenceLigand()BALL::DockingAlgorithmprotected
min_sec_between_visualizations_BALL::DockingAlgorithmprotected
name_BALL::DockingAlgorithmprotected
new_pose_to_be_visualizedBALL::DockingAlgorithm
NO_DISPLAY enum valueBALL::DockingAlgorithm
NO_INTERMEDIATE_POSES enum valueBALL::DockingAlgorithm
optimizeGridSize_(int raw_size)BALL::GeometricFitprotected
OPTION_FILE_PARAMETER_NAMEBALL::DockingAlgorithmstatic
optionsBALL::GeometricFit
orientations_BALL::GeometricFitprotected
parameter_filename_BALL::DockingAlgorithmprotected
pause()BALL::DockingAlgorithmvirtual
pause_BALL::DockingAlgorithmprotected
peak_set_BALL::GeometricFitprotected
pre_translation_a_BALL::GeometricFitprotected
pre_translation_b_BALL::GeometricFitprotected
proceed()BALL::DockingAlgorithmvirtual
processMultiMoleculeFile(string input_filename, string output_filename, double score_cutoff, vector< double > *min_atoms_in_ref_areas=0, String toolinfo="", String timestamp="")BALL::DockingAlgorithm
PROTEIN_A enum valueBALL::GeometricFit
PROTEIN_B enum valueBALL::GeometricFit
ProteinIndex enum nameBALL::GeometricFit
radius_a_BALL::GeometricFitprotected
radius_b_BALL::GeometricFitprotected
readOptionFile(String filename, Options &output_options, list< Constraint * > &output_constraints, const AtomContainer *ref_ligand=0)BALL::DockingAlgorithmstatic
receptor_BALL::DockingAlgorithmprotected
reference_ligand_BALL::DockingAlgorithmprotected
reset()BALL::DockingAlgorithmvirtual
scoring_function_BALL::DockingAlgorithmprotected
scoring_type_BALL::DockingAlgorithmprotected
setDisplayMode(DISPLAYMODE display_mode)BALL::DockingAlgorithm
setLigand(AtomContainer *ligand)BALL::DockingAlgorithm
setMaxFps(int no)BALL::DockingAlgorithm
setScoringFunction(ScoringFunction *scoring)BALL::DockingAlgorithminline
setup(System &system1, System &system2, Options &new_options)BALL::GeometricFitvirtual
setup(System &system1, System &system2)BALL::GeometricFitvirtual
setVisualizationPose(const double &score)BALL::DockingAlgorithm
start()BALL::GeometricFitvirtual
SurfaceType enum nameBALL::GeometricFit
system1_BALL::DockingAlgorithmprotected
system2_BALL::DockingAlgorithmprotected
system_backup_a_BALL::GeometricFitprotected
system_backup_b_BALL::GeometricFitprotected
total_round_BALL::GeometricFitprotected
translations_BALL::GeometricFitprotected
VAN_DER_WAALS enum valueBALL::GeometricFit
visualization_pose_BALL::DockingAlgorithmprotected
visualization_pose_score_BALL::DockingAlgorithmprotected
visualization_timer_BALL::DockingAlgorithmprotected
wasAborted() const BALL::DockingAlgorithminlinevirtual
wasPaused() const BALL::DockingAlgorithminlinevirtual
writeOptionFile(String filename, Options &input_options, list< Constraint * > &input_constraints)BALL::DockingAlgorithmstatic
writeSubcategories_(Options &category, std::ostream &out)BALL::DockingAlgorithmprotectedstatic
~DockingAlgorithm()BALL::DockingAlgorithmvirtual
~GeometricFit()BALL::GeometricFit
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