#include <qmmolecule.h>
Inheritance diagram for votca::xtp::QMMolecule:
Collaboration diagram for votca::xtp::QMMolecule:
Public Member Functions | |
| QMMolecule (std::string name, Index id) | |
| QMMolecule (CheckpointReader &r) | |
| void | LoadFromFile (std::string filename) |
| void | WriteXYZ (std::string filename, std::string header) const |
| void | AddContainer (const AtomContainer< QMAtom > &container) |
| void | ReorderAtomIDs () |
 Public Member Functions inherited from votca::xtp::AtomContainer< QMAtom > | |
| AtomContainer (std::string type, Index id) | |
| AtomContainer (CheckpointReader &r) | |
| virtual | ~AtomContainer ()=default |
| const std::string & | getType () const |
| void | setType (std::string type) |
| void | clearAtoms () |
| Index | getId () const |
| Index | size () const |
| void | push_back (const QMAtom &atom) |
| void | push_back (QMAtom &&atom) |
| const QMAtom & | at (Index index) const |
| QMAtom & | at (Index index) |
| const QMAtom & | operator[] (Index index) const |
| QMAtom & | operator[] (Index index) |
| std::vector< QMAtom >::iterator | begin () |
| std::vector< QMAtom >::const_iterator | begin () const |
| std::vector< QMAtom >::iterator | end () |
| std::vector< QMAtom >::const_iterator | end () const |
| const Eigen::Vector3d & | getPos () const |
| std::pair< Eigen::Vector3d, Eigen::Vector3d > | CalcSpatialMinMax () const |
| std::vector< std::string > | FindUniqueElements () const |
| void | Translate (const Eigen::Vector3d &shift) |
| void | Rotate (const Eigen::Matrix3d &R, const Eigen::Vector3d &ref_pos) |
| virtual void | WriteToCpt (CheckpointWriter &w) const |
| virtual void | ReadFromCpt (CheckpointReader &r) |
| void | calcPos () |
Friends | |
| std::ostream & | operator<< (std::ostream &out, const QMMolecule &container) |
Additional Inherited Members | |
| Public Types inherited from votca::xtp::AtomContainer< QMAtom > | |
| using | Atom_Type = QMAtom |
| using | iterator = typename std::vector< QMAtom >::iterator |
| Protected Attributes inherited from votca::xtp::AtomContainer< QMAtom > | |
| std::vector< QMAtom > | atomlist_ |
| std::string | type_ |
| Index | id_ |
Detailed Description
Definition at line 31 of file qmmolecule.h.
Constructor & Destructor Documentation
◆ QMMolecule() [1/2]
|
inline |
Definition at line 33 of file qmmolecule.h.
◆ QMMolecule() [2/2]
|
inline |
Definition at line 35 of file qmmolecule.h.
Member Function Documentation
◆ AddContainer()
|
inline |
Definition at line 40 of file qmmolecule.h.
◆ LoadFromFile()
| void votca::xtp::QMMolecule::LoadFromFile | ( | std::string | filename | ) |
Definition at line 45 of file qmmolecule.cc.
◆ ReorderAtomIDs()
|
inline |
Definition at line 51 of file qmmolecule.h.
◆ WriteXYZ()
| void votca::xtp::QMMolecule::WriteXYZ | ( | std::string | filename, |
| std::string | header | ||
| ) | const |
Definition at line 37 of file qmmolecule.cc.
Friends And Related Symbol Documentation
◆ operator<<
|
friend |
Definition at line 59 of file qmmolecule.h.
The documentation for this class was generated from the following files:
- xtp/include/votca/xtp/qmmolecule.h
- xtp/src/libxtp/qmmolecule.cc
