FeatureContainerFunctions.hpp File Reference

Declaration of functions that operate on Pharm::FeatureContainer instances. More...

#include <cstddef>
#include <string>
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Matrix.hpp"

Go to the source code of this file.

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Pharm
	Contains classes and functions related to pharmacophore perception and pharmacophore applications.

Functions
CDPL_PHARM_API const std::string &	CDPL::Pharm::getName (const FeatureContainer &cntnr)
	Returns the name of the feature container cntnr (stored as Pharm::FeatureContainerProperty::NAME). More...
CDPL_PHARM_API void	CDPL::Pharm::setName (FeatureContainer &cntnr, const std::string &name)
	Sets the name of the feature container cntnr. More...
CDPL_PHARM_API void	CDPL::Pharm::clearName (FeatureContainer &cntnr)
	Removes the name property from the feature container cntnr. More...
CDPL_PHARM_API bool	CDPL::Pharm::hasName (const FeatureContainer &cntnr)
	Tells whether a name has been set for the feature container cntnr. More...
CDPL_PHARM_API std::size_t	CDPL::Pharm::getFeatureCount (const FeatureContainer &cntnr)
	Returns the total number of features stored in the feature container cntnr. More...
CDPL_PHARM_API std::size_t	CDPL::Pharm::getFeatureCount (const FeatureContainer &cntnr, unsigned int type)
	Returns the number of features in cntnr whose type matches type. More...
CDPL_PHARM_API void	CDPL::Pharm::generateFeatureTypeHistogram (const FeatureContainer &cntnr, FeatureTypeHistogram &hist, bool append=false)
	Computes a per Pharm::FeatureType frequency histogram of the features in cntnr. More...
CDPL_PHARM_API void	CDPL::Pharm::generateFeatureTypeHistogramString (const FeatureContainer &cntnr, std::string &histo_str)
	Generates a human-readable comma-separated string representation of the feature-type histogram of cntnr (entries of the form Name(count)). More...
CDPL_PHARM_API void	CDPL::Pharm::clearOrientations (FeatureContainer &cntnr, bool fix_geom=true)
	Clears the orientation property of every feature in cntnr and (optionally) resets each feature's geometry to Pharm::FeatureGeometry::SPHERE. More...
CDPL_PHARM_API bool	CDPL::Pharm::removePositionalDuplicates (const FeatureContainer &cntnr, FeatureSet &tgt_set, double pos_tol=0.0, bool append=false)
	Copies the features in cntnr into tgt_set, suppressing features that share both type and 3D position with an already-collected feature. More...
CDPL_PHARM_API bool	CDPL::Pharm::removeFeaturesWithType (const FeatureContainer &cntnr, FeatureSet &tgt_set, unsigned int type, bool append=false)
	Copies the features in cntnr into tgt_set, skipping every feature whose Pharm::FeatureType matches type. More...
CDPL_PHARM_API void	CDPL::Pharm::transform3DCoordinates (FeatureContainer &cntnr, const Math::Matrix4D &mtx)
	Applies the affine transformation mtx to the 3D position (and, if set, the orientation vector) of every feature in cntnr. More...
CDPL_PHARM_API bool	CDPL::Pharm::checkForExclusionVolumeClashes (const FeatureContainer &ftr_cntnr, const Chem::AtomContainer &atom_cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, const Math::Matrix4D &xform, double vdw_factor=1.0)
	Tests whether the exclusion-volume features in ftr_cntnr remain clash-free with respect to the transformed atom positions of atom_cntnr. More...
CDPL_PHARM_API void	CDPL::Pharm::getFeatureAtoms (const FeatureContainer &cntnr, Chem::Fragment &atoms, bool append=false)
	Collects the atoms of the molecular substructures underlying the features of cntnr into atoms. More...

Detailed Description

Declaration of functions that operate on Pharm::FeatureContainer instances.