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votca::xtp::ClassicalSegment< T > Class Template Reference
#include <classicalsegment.h>
Inheritance diagram for votca::xtp::ClassicalSegment< T >:
Collaboration diagram for votca::xtp::ClassicalSegment< T >:
Public Member Functions | |
| ClassicalSegment (std::string name, Index id) | |
| ClassicalSegment (CheckpointReader &r) | |
| void | LoadFromFile (std::string filename) |
| void | WriteMPS (std::string filename, std::string header) const |
| double | CalcTotalQ () const |
| std::string | identify () const |
| Eigen::Vector3d | CalcDipole () const |
| std::string | identify () const |
| std::string | identify () const |
| Public Member Functions inherited from votca::xtp::AtomContainer< T > | |
| 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 T &atom) |
| void | push_back (T &&atom) |
| const T & | at (Index index) const |
| T & | at (Index index) |
| const T & | operator[] (Index index) const |
| T & | operator[] (Index index) |
| std::vector< T >::iterator | begin () |
| std::vector< T >::iterator | end () |
| std::vector< T >::const_iterator | begin () const |
| std::vector< T >::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 ClassicalSegment< T > &container) |
Additional Inherited Members | |
| Public Types inherited from votca::xtp::AtomContainer< T > | |
| using | Atom_Type = T |
| using | iterator = typename std::vector<T>::iterator |
| Protected Attributes inherited from votca::xtp::AtomContainer< T > | |
| std::vector< T > | atomlist_ |
| std::string | type_ |
| Index | id_ |
Detailed Description
template<class T>
class votca::xtp::ClassicalSegment< T >
class votca::xtp::ClassicalSegment< T >
Definition at line 32 of file classicalsegment.h.
Constructor & Destructor Documentation
◆ ClassicalSegment() [1/2]
template<class T>
|
inline |
Definition at line 34 of file classicalsegment.h.
◆ ClassicalSegment() [2/2]
template<class T>
|
inline |
Definition at line 36 of file classicalsegment.h.
Member Function Documentation
◆ CalcDipole()
template<class T>
| Eigen::Vector3d votca::xtp::ClassicalSegment< T >::CalcDipole | ( | ) | const |
Definition at line 157 of file classicalsegment.cc.
◆ CalcTotalQ()
template<class T>
| double votca::xtp::ClassicalSegment< T >::CalcTotalQ | ( | ) | const |
Definition at line 148 of file classicalsegment.cc.
◆ identify() [1/3]
template<class T>
| std::string votca::xtp::ClassicalSegment< T >::identify | ( | ) | const |
Definition at line 190 of file classicalsegment.cc.
◆ identify() [2/3]
| std::string votca::xtp::ClassicalSegment< PolarSite >::identify | ( | ) | const |
Definition at line 195 of file classicalsegment.cc.
◆ identify() [3/3]
| std::string votca::xtp::ClassicalSegment< StaticSite >::identify | ( | ) | const |
Definition at line 199 of file classicalsegment.cc.
◆ LoadFromFile()
template<class T>
| void votca::xtp::ClassicalSegment< T >::LoadFromFile | ( | std::string | filename | ) |
Definition at line 39 of file classicalsegment.cc.
◆ WriteMPS()
template<class T>
| void votca::xtp::ClassicalSegment< T >::WriteMPS | ( | std::string | filename, |
| std::string | header ) const |
Definition at line 169 of file classicalsegment.cc.
Friends And Related Symbol Documentation
◆ operator<<
template<class T>
|
friend |
Definition at line 48 of file classicalsegment.h.
The documentation for this class was generated from the following files:
- xtp/include/votca/xtp/classicalsegment.h
- xtp/src/libxtp/classicalsegment.cc
