votca::xtp::Segment Member List

This is the complete list of members for votca::xtp::Segment, including all inherited members.

AddMoleculeId(Index id)	votca::xtp::Segment	inline
at(Index index) const	votca::xtp::AtomContainer< Atom >	inline
at(Index index)	votca::xtp::AtomContainer< Atom >	inline
Atom_Type typedef	votca::xtp::AtomContainer< Atom >
AtomContainer(std::string type, Index id)	votca::xtp::AtomContainer< Atom >	inline
AtomContainer(CheckpointReader &r)	votca::xtp::AtomContainer< Atom >	inline
atomlist_	votca::xtp::AtomContainer< Atom >	protected
begin()	votca::xtp::AtomContainer< Atom >	inline
begin() const	votca::xtp::AtomContainer< Atom >	inline
calcPos()	votca::xtp::AtomContainer< Atom >	inline
CalcSpatialMinMax() const	votca::xtp::AtomContainer< Atom >	inline
clearAtoms()	votca::xtp::AtomContainer< Atom >	inline
end()	votca::xtp::AtomContainer< Atom >	inline
end() const	votca::xtp::AtomContainer< Atom >	inline
FindUniqueElements() const	votca::xtp::AtomContainer< Atom >	inline
getApproxSize() const	votca::xtp::Segment
getAtom(Index id) const	votca::xtp::Segment
getEMpoles(QMStateType state) const	votca::xtp::Segment	inline
getId() const	votca::xtp::AtomContainer< Atom >	inline
getMoleculeIds() const	votca::xtp::Segment	inline
getPos() const	votca::xtp::AtomContainer< Atom >	inline
getSiteEnergy(QMStateType state) const	votca::xtp::Segment	inline
getType() const	votca::xtp::AtomContainer< Atom >	inline
getU_nX_nN(QMStateType state) const	votca::xtp::Segment	inline
getU_xN_xX(QMStateType state) const	votca::xtp::Segment	inline
getU_xX_nN(QMStateType state) const	votca::xtp::Segment	inline
id_	votca::xtp::AtomContainer< Atom >	protected
iterator typedef	votca::xtp::AtomContainer< Atom >
molecule_ids_	votca::xtp::Segment	private
operator<<(std::ostream &out, const Segment &container)	votca::xtp::Segment	friend
operator[](Index index) const	votca::xtp::AtomContainer< Atom >	inline
operator[](Index index)	votca::xtp::AtomContainer< Atom >	inline
pos_	votca::xtp::AtomContainer< Atom >	private
push_back(const Atom &atom)	votca::xtp::AtomContainer< Atom >	inline
push_back(Atom &&atom)	votca::xtp::AtomContainer< Atom >	inline
ReadFromCpt(CheckpointReader &r) override	votca::xtp::Segment	virtual
Rotate(const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos)	votca::xtp::AtomContainer< Atom >	inline
Segment(std::string name, Index id)	votca::xtp::Segment	inline
Segment(CheckpointReader &r)	votca::xtp::Segment	inline
setEMpoles(QMStateType state, double energy)	votca::xtp::Segment	inline
setType(std::string type)	votca::xtp::AtomContainer< Atom >	inline
setU_nX_nN(double dU, QMStateType state)	votca::xtp::Segment	inline
setU_xN_xX(double dU, QMStateType state)	votca::xtp::Segment	inline
setU_xX_nN(double dU, QMStateType state)	votca::xtp::Segment	inline
site_eng_	votca::xtp::Segment	private
size() const	votca::xtp::AtomContainer< Atom >	inline
Translate(const Eigen::Vector3d &shift)	votca::xtp::AtomContainer< Atom >	inline
type_	votca::xtp::AtomContainer< Atom >	protected
U_nX_nN_	votca::xtp::Segment	private
U_xN_xX_	votca::xtp::Segment	private
U_xX_nN_	votca::xtp::Segment	private
WriteToCpt(CheckpointWriter &w) const override	votca::xtp::Segment	virtual
~AtomContainer()=default	votca::xtp::AtomContainer< Atom >	virtual
~Segment() override=default	votca::xtp::Segment