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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_MOLPROP_ATOMCONTAINERFUNCTIONS_HPP
30 #define CDPL_MOLPROP_ATOMCONTAINERFUNCTIONS_HPP
85 #endif // CDPL_MOLPROP_ATOMCONTAINERFUNCTIONS_HPP
CDPL_MOLPROP_API std::size_t getRingAtomCount(const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API void generateExplicitMolecularFormula(const Chem::AtomContainer &cntnr, std::string &formula)
CDPL_MOLPROP_API void calcExplicitMassComposition(const Chem::AtomContainer &cntnr, MassComposition &mass_comp)
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL_MOLPROP_API std::size_t getExplicitAtomCount(const Chem::AtomContainer &cntnr)
Definition of the type CDPL::MolProp::ElementHistogram.
CDPL_MOLPROP_API void generateExplicitMassCompositionString(const Chem::AtomContainer &cntnr, std::string &comp_str)
A data type for the storage of element histograms of chemical compounds.
Definition: ElementHistogram.hpp:50
CDPL_MOLPROP_API double calcExplicitMass(const Chem::AtomContainer &cntnr)
A data type for the storage of mass percent compositions of chemical compounds.
Definition: MassComposition.hpp:51
CDPL_MOLPROP_API bool calcDipoleMoment(const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func, Math::Vector3D &moment)
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL_MOLPROP_API void generateExplicitElementHistogram(const Chem::AtomContainer &cntnr, ElementHistogram &hist, bool append=false)
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL_MOLPROP_API std::size_t getExplicitChainAtomCount(const Chem::AtomContainer &cntnr)
Definition of the type CDPL::MolProp::MassComposition.
CDPL_MOLPROP_API long getNetFormalCharge(const Chem::AtomContainer &cntnr)
CDPL_MOLPROP_API std::size_t getHeavyAtomCount(const Chem::AtomContainer &cntnr)
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
The namespace of the Chemical Data Processing Library.
Definition of the preprocessor macro CDPL_MOLPROP_API.
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL_MOLPROP_API std::size_t getAromaticAtomCount(const Chem::AtomContainer &cntnr)