ergo
Vector3D Struct Reference

A representation of Vector or point in cartesian space. More...

#include <molecule.h>

Public Member Functions

 Vector3D ()
 Vector3D (ergo_real x, ergo_real y, ergo_real z)
ergo_real & operator[] (unsigned i)
ergo_real operator[] (unsigned i) const
ergo_real dist2 (const ergo_real b[]) const
 compute square of distance between two points.
ergo_real dist (const Vector3D &b) const
 compute distance between two points.
ergo_real dist (const ergo_real b[]) const

Public Attributes

ergo_real v [3]

Detailed Description

A representation of Vector or point in cartesian space.

It provides means to compute distance between two pointsi space.

Constructor & Destructor Documentation

◆ Vector3D() [1/2]

Vector3D::Vector3D ( )
inline

Referenced by dist().

◆ Vector3D() [2/2]

Vector3D::Vector3D ( ergo_real x,
ergo_real y,
ergo_real z )
inline

References v.

Member Function Documentation

◆ dist() [1/2]

ergo_real Vector3D::dist ( const ergo_real b[]) const
inline

References dist2(), and template_blas_sqrt().

◆ dist() [2/2]

ergo_real Vector3D::dist ( const Vector3D & b) const
inline

compute distance between two points.

References dist2(), template_blas_sqrt(), v, and Vector3D().

Referenced by Box::getDistanceTo(), and main().

◆ dist2()

ergo_real Vector3D::dist2 ( const ergo_real b[]) const
inline

compute square of distance between two points.

References v.

Referenced by dist(), and dist().

◆ operator[]() [1/2]

ergo_real & Vector3D::operator[] ( unsigned i)
inline

References v.

◆ operator[]() [2/2]

ergo_real Vector3D::operator[] ( unsigned i) const
inline

References v.

Member Data Documentation

◆ v

ergo_real Vector3D::v[3]

Referenced by computeFermiContact(), create_mtx_files_with_different_orderings(), dist(), dist2(), es_run(), Molecule::getNuclearElectricFieldEnergy(), operator[](), operator[](), Stream::saveAtomGridInBox(), Stream::saveAtomsRecursively(), and Vector3D().

The documentation for this struct was generated from the following file: