votca 2026-dev
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votca::xtp::QMAtom Member List

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

AddBondedPartner(Index partner_id)votca::xtp::QMAtominline
bonded_partner_ids_votca::xtp::QMAtomprivate
clearExternalBond()votca::xtp::QMAtominline
ECPAOBasis classvotca::xtp::QMAtomfriend
ecpcharge_votca::xtp::QMAtomprivate
element_votca::xtp::QMAtomprivate
external_bond_direction_votca::xtp::QMAtomprivate
external_bond_partner_segment_id_votca::xtp::QMAtomprivate
getBondedPartnerIds() constvotca::xtp::QMAtominline
getElement() constvotca::xtp::QMAtominline
getElementNumber() constvotca::xtp::QMAtominline
getExternalBondDirection() constvotca::xtp::QMAtominline
getExternalBondPartnerSegmentId() constvotca::xtp::QMAtominline
getId() constvotca::xtp::QMAtominline
getNuccharge() constvotca::xtp::QMAtominline
getPos() constvotca::xtp::QMAtominline
has_external_bond_votca::xtp::QMAtomprivate
hasExternalBond() constvotca::xtp::QMAtominline
identify() constvotca::xtp::QMAtominline
index_votca::xtp::QMAtomprivate
kMaxBondedPartnersvotca::xtp::QMAtomstatic
nuccharge_votca::xtp::QMAtomprivate
operator<<(std::ostream &out, const QMAtom &atom)votca::xtp::QMAtomfriend
pos_votca::xtp::QMAtomprivate
QMAtom(Index index, std::string element, Eigen::Vector3d pos)votca::xtp::QMAtom
QMAtom(const data &d)votca::xtp::QMAtom
ReadData(const data &d)votca::xtp::QMAtom
Rotate(const Eigen::Matrix3d &R, const Eigen::Vector3d &refPos)votca::xtp::QMAtom
setBondedPartnerIds(const Index(&ids)[kMaxBondedPartners])votca::xtp::QMAtominline
setExternalBondDirection(const Eigen::Vector3d &dir)votca::xtp::QMAtominline
setExternalBondPartnerSegmentId(Index segment_id)votca::xtp::QMAtominline
setID(const Index index)votca::xtp::QMAtominline
setPos(const Eigen::Vector3d &position)votca::xtp::QMAtominline
SetupCptTable(CptTable &table)votca::xtp::QMAtomstatic
Translate(const Eigen::Vector3d &shift)votca::xtp::QMAtominline
WriteData(data &d) constvotca::xtp::QMAtom