nnp::Vec3D Struct Reference

Vector in 3 dimensional real space. More...

#include <Vec3D.h>

Collaboration diagram for nnp::Vec3D:

Public Member Functions
	Vec3D ()
	Constructor, initializes to zero. More...
	Vec3D (double x, double y, double z)
	Constructor, with initialization of coordinates. More...
	Vec3D (Vec3D const &source)
	Copy constructor. More...
	Vec3D (Vec3D &&source)
	Move constructor. More...
Vec3D &	operator= (Vec3D const &rhs)
	Overload = operator. More...
Vec3D &	operator+= (Vec3D const &v)
	Overload += operator to implement in-place vector addition. More...
Vec3D &	operator-= (Vec3D const &v)
	Overload -= operator to implement in-place vector subtraction. More...
Vec3D &	operator*= (double const a)
	Overload *= operator to implement multiplication with scalar. More...
Vec3D &	operator/= (double const a)
	Overload /= operator to implement division by scalar. More...
double	operator* (Vec3D const &v) const
	Overload * operator to implement scalar product. More...
Vec3D &	operator*= (Vec3D const (&A)[3])
	Overload * operator to implement (left) multiplication with a matrix defined as Vec3D A[3]. More...
double &	operator[] (std::size_t const index)
	Overload [] operator to return coordinate by index. More...
double const &	operator[] (std::size_t const index) const
	Overload [] operator to return coordinate by index (const version). More...
bool	operator== (Vec3D const &rhs) const
	Compare if vectors are equal. More...
bool	operator!= (Vec3D const &rhs) const
	Compare if vectors are not equal. More...
double	norm () const
	Calculate norm of vector. More...
double	norm2 () const
	Calculate square of norm of vector. More...
double	l1norm () const
	Calculate l1 norm of vector (taxicab metric). More...
Vec3D &	normalize ()
	Normalize vector, norm equals 1.0 afterwards. More...
Vec3D	cross (Vec3D const &v) const
	Cross product, argument vector is second in product. More...

Public Attributes
double	r [3]
	cartesian coordinates. More...

Detailed Description

Vector in 3 dimensional real space.

Definition at line 29 of file Vec3D.h.

Constructor & Destructor Documentation

Vec3D() [1/4]

nnp::Vec3D::Vec3D ( )

inline

Constructor, initializes to zero.

Definition at line 168 of file Vec3D.h.

{
    r[0] = 0.0;
    r[1] = 0.0;
    r[2] = 0.0;
}

References r.

Vec3D() [2/4]

nnp::Vec3D::Vec3D ( double  x, double  y, double  z  )

inline

Constructor, with initialization of coordinates.

Definition at line 175 of file Vec3D.h.

{
    r[0] = x;
    r[1] = y;
    r[2] = z;
}

References r.

Vec3D() [3/4]

nnp::Vec3D::Vec3D ( Vec3D const &  source )

inline

Copy constructor.

Definition at line 182 of file Vec3D.h.

{
    r[0] = source.r[0];
    r[1] = source.r[1];
    r[2] = source.r[2];
}

References r.

Vec3D() [4/4]

nnp::Vec3D::Vec3D ( Vec3D &&  source )

inline

Move constructor.

Definition at line 189 of file Vec3D.h.

{
    r[0] = std::move(source.r[0]);
    r[1] = std::move(source.r[1]);
    r[2] = std::move(source.r[2]);
}

References r.

Member Function Documentation

operator=()

Vec3D & nnp::Vec3D::operator= ( Vec3D const &  rhs )

inline

Overload = operator.

Returns

Vector with copied data.

Definition at line 196 of file Vec3D.h.

{
    r[0] = rhs.r[0];
    r[1] = rhs.r[1];
    r[2] = rhs.r[2];
 
    return *this;
}

References r.

operator+=()

Vec3D & nnp::Vec3D::operator+= ( Vec3D const &  v )

inline

Overload += operator to implement in-place vector addition.

Returns

Replace original vector with sum of two vectors.

Definition at line 205 of file Vec3D.h.

{
    r[0] += rhs.r[0];
    r[1] += rhs.r[1];
    r[2] += rhs.r[2];
 
    return *this;
}

References r.

operator-=()

Vec3D & nnp::Vec3D::operator-= ( Vec3D const &  v )

inline

Overload -= operator to implement in-place vector subtraction.

Returns

Replace original vector with original minus given.

Definition at line 214 of file Vec3D.h.

{
    r[0] -= rhs.r[0];
    r[1] -= rhs.r[1];
    r[2] -= rhs.r[2];
 
    return *this;
}

References r.

operator*=() [1/2]

Vec3D & nnp::Vec3D::operator*= ( double const  a )

inline

Overload *= operator to implement multiplication with scalar.

Returns

Original vector multiplied with scalar.

Definition at line 223 of file Vec3D.h.

{
    r[0] *= a;
    r[1] *= a;
    r[2] *= a;
 
    return *this;
}

References r.

operator/=()

Vec3D & nnp::Vec3D::operator/= ( double const  a )

inline

Overload /= operator to implement division by scalar.

Returns

Original vector divided by scalar.

Definition at line 246 of file Vec3D.h.

{
    *this *= 1.0 / a;
 
    return *this;
}

operator*()

double nnp::Vec3D::operator* ( Vec3D const &  v ) const

inline

Overload * operator to implement scalar product.

Returns

Scalar product of two vectors.

Definition at line 253 of file Vec3D.h.

{
    return r[0] * v.r[0] + r[1] * v.r[1] + r[2] * v.r[2];
}

References r.

operator*=() [2/2]

Vec3D & nnp::Vec3D::operator*= ( Vec3D const (&)  A[3] )

inline

Overload * operator to implement (left) multiplication with a matrix defined as Vec3D A[3].

By convention A[i][j] gives the element of j-th row and i-th column.

Returns

Original vector multiplied with a matrix.

Definition at line 232 of file Vec3D.h.

{
    Vec3D w;
    for (size_t i=0; i<3; ++i)
    {
        for (size_t j=0; j<3; ++j)
        {
            w.r[i] += A[j][i] * r[j];
        }
    }
    *this = w;
    return *this;
}

References r.

operator[]() [1/2]

double & nnp::Vec3D::operator[] ( std::size_t const  index )

inline

Overload [] operator to return coordinate by index.

Returns

x,y or z when index is 0, 1 or 2, respectively.

Definition at line 260 of file Vec3D.h.

{
    if (index < 3) return r[index];
    else
    {
        throw std::runtime_error("ERROR: 3D vector has only three"
                                 " components.\n");
    }
}

References r.

operator[]() [2/2]

double const & nnp::Vec3D::operator[] ( std::size_t const  index ) const

inline

Overload [] operator to return coordinate by index (const version).

Returns

x,y or z when index is 0, 1 or 2, respectively.

Definition at line 271 of file Vec3D.h.

{
    if (index < 3) return r[index];
    else
    {
        throw std::runtime_error("ERROR: 3D vector has only three"
                                 " components.\n");
    }
}

References r.

operator==()

bool nnp::Vec3D::operator== ( Vec3D const &  rhs ) const

inline

Compare if vectors are equal.

Returns

True if all components are equal, false else.

Definition at line 281 of file Vec3D.h.

{
    if (r[0] != rhs.r[0]) return false;
    if (r[1] != rhs.r[1]) return false;
    if (r[2] != rhs.r[2]) return false;
    return true;
}

References r.

operator!=()

bool nnp::Vec3D::operator!= ( Vec3D const &  rhs ) const

inline

Compare if vectors are not equal.

Returns

False if all components are equal, false else.

Definition at line 289 of file Vec3D.h.

{
    return !(*this == rhs);
}

norm()

double nnp::Vec3D::norm ( ) const

inline

Calculate norm of vector.

Returns

Norm of vector.

Definition at line 294 of file Vec3D.h.

{
    return sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]);
}

References r.

Referenced by nnp::Structure::calculateNeighborList(), main(), and normalize().

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norm2()

double nnp::Vec3D::norm2 ( ) const

inline

Calculate square of norm of vector.

Returns

Square of norm of vector.

Definition at line 299 of file Vec3D.h.

{
    return r[0] * r[0] + r[1] * r[1] + r[2] * r[2];
}

References r.

Referenced by nnp::SymFncCompAngn::calculate(), nnp::SymFncCompAngnWeighted::calculate(), nnp::SymFncExpAngn::calculate(), nnp::SymFncExpAngnWeighted::calculate(), nnp::Structure::calculateNeighborList(), and nnp::KspaceGrid::setup().

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l1norm()

double nnp::Vec3D::l1norm ( ) const

inline

Calculate l1 norm of vector (taxicab metric).

Returns

L1-norm of vector.

Definition at line 304 of file Vec3D.h.

{
    return fabs(r[0]) + fabs(r[1]) + fabs(r[2]);
}

References r.

normalize()

Vec3D & nnp::Vec3D::normalize ( )

inline

Normalize vector, norm equals 1.0 afterwards.

Definition at line 309 of file Vec3D.h.

{
    double n = norm();
    r[0] /= n;
    r[1] /= n;
    r[2] /= n;
 
    return *this;
}

References norm(), and r.

Referenced by nnp::KspaceGrid::calculatePbcCopies(), nnp::Structure::calculatePbcCopies(), and nnp::Structure::canMinimumImageConventionBeApplied().

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cross()

Vec3D nnp::Vec3D::cross ( Vec3D const &  v ) const

inline

Cross product, argument vector is second in product.

Returns

Cross product of two vectors.

Definition at line 319 of file Vec3D.h.

{
    Vec3D w;
 
    w.r[0] = r[1] * v.r[2] - r[2] * v.r[1];
    w.r[1] = r[2] * v.r[0] - r[0] * v.r[2];
    w.r[2] = r[0] * v.r[1] - r[1] * v.r[0];
 
    return w;
}

References r.

Referenced by nnp::KspaceGrid::calculatePbcCopies(), nnp::Structure::calculatePbcCopies(), nnp::Structure::canMinimumImageConventionBeApplied(), and nnp::KspaceGrid::setup().

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Member Data Documentation

r

double nnp::Vec3D::r[3]

cartesian coordinates.

Definition at line 32 of file Vec3D.h.

Referenced by nnp::SymGrpCompAngn::calculate(), nnp::SymGrpCompAngnWeighted::calculate(), nnp::SymGrpCompAngw::calculate(), nnp::SymGrpCompAngwWeighted::calculate(), nnp::SymGrpCompRad::calculate(), nnp::SymGrpCompRadWeighted::calculate(), nnp::SymGrpExpAngn::calculate(), nnp::SymGrpExpAngnWeighted::calculate(), nnp::SymGrpExpAngw::calculate(), nnp::SymGrpExpRad::calculate(), nnp::SymGrpExpRadWeighted::calculate(), cross(), l1norm(), norm(), norm2(), normalize(), operator*(), operator*=(), operator+=(), operator-=(), operator=(), operator==(), operator[](), nnp::Dataset::recvStructure(), nnp::Dataset::sendStructure(), and Vec3D().

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

• /home/runner/work/n2p2/n2p2/src/libnnp/Vec3D.h