#include <atom.h>
Definition at line 35 of file atom.h.
◆ Atom() [1/3]
votca::xtp::Atom::Atom |
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Index |
resnr, |
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std::string |
md_atom_name, |
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Index |
atom_id, |
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Eigen::Vector3d |
pos, |
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std::string |
element |
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) |
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◆ Atom() [2/3]
votca::xtp::Atom::Atom |
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Index |
atom_id, |
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std::string |
element, |
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Eigen::Vector3d |
pos |
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) |
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◆ Atom() [3/3]
votca::xtp::Atom::Atom |
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data & |
d | ) |
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inline |
◆ getElement()
std::string votca::xtp::Atom::getElement |
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const |
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inline |
◆ GetElementFromString()
std::string votca::xtp::Atom::GetElementFromString |
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const std::string & |
MDName | ) |
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static |
◆ getId()
Index votca::xtp::Atom::getId |
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const |
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inline |
◆ getName()
const std::string & votca::xtp::Atom::getName |
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const |
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inline |
◆ getPos()
const Eigen::Vector3d & votca::xtp::Atom::getPos |
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const |
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inline |
◆ getResnr()
Index votca::xtp::Atom::getResnr |
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const |
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inline |
◆ identify()
std::string votca::xtp::Atom::identify |
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const |
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inline |
◆ ReadData()
void votca::xtp::Atom::ReadData |
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const data & |
d | ) |
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◆ Rotate()
void votca::xtp::Atom::Rotate |
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const Eigen::Matrix3d & |
R, |
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const Eigen::Vector3d & |
refPos |
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) |
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◆ setPos()
void votca::xtp::Atom::setPos |
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const Eigen::Vector3d & |
r | ) |
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inline |
◆ setResnr()
void votca::xtp::Atom::setResnr |
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Index |
resnr | ) |
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inline |
◆ SetupCptTable()
void votca::xtp::Atom::SetupCptTable |
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CptTable & |
table | ) |
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static |
◆ Translate()
void votca::xtp::Atom::Translate |
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const Eigen::Vector3d & |
shift | ) |
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inline |
◆ WriteData()
void votca::xtp::Atom::WriteData |
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data & |
d | ) |
const |
◆ operator<<
std::ostream & operator<< |
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std::ostream & |
out, |
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const Atom & |
atom |
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) |
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friend |
◆ element_
std::string votca::xtp::Atom::element_ = "" |
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private |
◆ id_
Index votca::xtp::Atom::id_ = -1 |
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private |
◆ name_
std::string votca::xtp::Atom::name_ = "" |
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private |
◆ pos_
Eigen::Vector3d votca::xtp::Atom::pos_ = Eigen::Vector3d::Zero() |
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private |
◆ resnr_
Index votca::xtp::Atom::resnr_ = -1 |
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private |
The documentation for this class was generated from the following files: