votca 2024-dev
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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::Segmentinline
at(Index index) constvotca::xtp::AtomContainer< Atom >inline
at(Index index)votca::xtp::AtomContainer< Atom >inline
Atom_Type typedefvotca::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() constvotca::xtp::AtomContainer< Atom >inline
calcPos()votca::xtp::AtomContainer< Atom >inline
CalcSpatialMinMax() constvotca::xtp::AtomContainer< Atom >inline
clearAtoms()votca::xtp::AtomContainer< Atom >inline
end()votca::xtp::AtomContainer< Atom >inline
end() constvotca::xtp::AtomContainer< Atom >inline
FindUniqueElements() constvotca::xtp::AtomContainer< Atom >inline
getApproxSize() constvotca::xtp::Segment
getAtom(Index id) constvotca::xtp::Segment
getEMpoles(QMStateType state) constvotca::xtp::Segmentinline
getId() constvotca::xtp::AtomContainer< Atom >inline
getMoleculeIds() constvotca::xtp::Segmentinline
getPos() constvotca::xtp::AtomContainer< Atom >inline
getSiteEnergy(QMStateType state) constvotca::xtp::Segmentinline
getType() constvotca::xtp::AtomContainer< Atom >inline
getU_nX_nN(QMStateType state) constvotca::xtp::Segmentinline
getU_xN_xX(QMStateType state) constvotca::xtp::Segmentinline
getU_xX_nN(QMStateType state) constvotca::xtp::Segmentinline
id_votca::xtp::AtomContainer< Atom >protected
iterator typedefvotca::xtp::AtomContainer< Atom >
molecule_ids_votca::xtp::Segmentprivate
operator<<votca::xtp::Segmentfriend
operator[](Index index) constvotca::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) overridevotca::xtp::Segmentvirtual
Rotate(const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos)votca::xtp::AtomContainer< Atom >inline
Segment(std::string name, Index id)votca::xtp::Segmentinline
Segment(CheckpointReader &r)votca::xtp::Segmentinline
setEMpoles(QMStateType state, double energy)votca::xtp::Segmentinline
setType(std::string type)votca::xtp::AtomContainer< Atom >inline
setU_nX_nN(double dU, QMStateType state)votca::xtp::Segmentinline
setU_xN_xX(double dU, QMStateType state)votca::xtp::Segmentinline
setU_xX_nN(double dU, QMStateType state)votca::xtp::Segmentinline
site_eng_votca::xtp::Segmentprivate
size() constvotca::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::Segmentprivate
U_xN_xX_votca::xtp::Segmentprivate
U_xX_nN_votca::xtp::Segmentprivate
WriteToCpt(CheckpointWriter &w) const overridevotca::xtp::Segmentvirtual
~AtomContainer()=defaultvotca::xtp::AtomContainer< Atom >virtual
~Segment() override=defaultvotca::xtp::Segment