UnitCell Class Reference

#include <UnitCell.h>

Public Member Functions
	UnitCell ()
	UnitCell (double *v)
	UnitCell (vector< double > &v)
	UnitCell (double a, double b, double c, double alf, double bet, double gam)
	UnitCell (Vector3< double > v, double alf, double bet, double gam)
	UnitCell (Vector3< double > v)
double &	operator[] (int i)
bool	check ()
void	size (double a, double b, double c)
void	size (Vector3< double > v)
void	angles (double a, double b, double g)
void	a (double d)
void	b (double d)
void	c (double d)
void	alpha (double d)
void	beta (double d)
void	gamma (double d)
double	a ()
double	b ()
double	c ()
double	alpha ()
double	beta ()
double	gamma ()
void	set_angle_range ()
void	degrees_to_radians ()
void	radians_to_degrees ()
double	volume ()
Matrix3	skew_matrix ()
	Calculates the skew matrix from the unit cell parameters. More...
Matrix3	skew_matrix_inverse ()
Matrix3	skew_rotation (int invert)

Constructor & Destructor Documentation

UnitCell() [1/6]

UnitCell::UnitCell ( )

inline

UnitCell() [2/6]

UnitCell::UnitCell ( double *  v )

inline

UnitCell() [3/6]

UnitCell::UnitCell ( vector< double > &  v )

inline

UnitCell() [4/6]

UnitCell::UnitCell ( double  a, double  b, double  c, double  alf, double  bet, double  gam  )

inline

UnitCell() [5/6]

UnitCell::UnitCell ( Vector3< double >  v, double  alf, double  bet, double  gam  )

inline

UnitCell() [6/6]

UnitCell::UnitCell ( Vector3< double >  v )

inline

Member Function Documentation

a() [1/2]

double UnitCell::a ( )

inline

a() [2/2]

void UnitCell::a ( double  d )

inline

alpha() [1/2]

double UnitCell::alpha ( )

inline

alpha() [2/2]

void UnitCell::alpha ( double  d )

inline

angles()

void UnitCell::angles ( double  a, double  b, double  g  )

inline

b() [1/2]

double UnitCell::b ( )

inline

b() [2/2]

void UnitCell::b ( double  d )

inline

beta() [1/2]

double UnitCell::beta ( )

inline

beta() [2/2]

void UnitCell::beta ( double  d )

inline

c() [1/2]

double UnitCell::c ( )

inline

c() [2/2]

void UnitCell::c ( double  d )

inline

check()

bool UnitCell::check ( )

inline

degrees_to_radians()

void UnitCell::degrees_to_radians ( )

inline

gamma() [1/2]

double UnitCell::gamma ( )

inline

gamma() [2/2]

void UnitCell::gamma ( double  d )

inline

operator[]()

double & UnitCell::operator[] ( int  i )

inline

radians_to_degrees()

void UnitCell::radians_to_degrees ( )

inline

set_angle_range()

void UnitCell::set_angle_range ( )

inline

size() [1/2]

void UnitCell::size ( double  a, double  b, double  c  )

inline

size() [2/2]

void UnitCell::size ( Vector3< double >  v )

inline

skew_matrix()

Matrix3 UnitCell::skew_matrix

(

)

Calculates the skew matrix from the unit cell parameters.

Returns

Matrix3 the 3x3 skew matrix.

Derived from the X-plor source rotate.s.
New coordinates are obtained by r'(i)=sum_j matrix(i,j)*r(j)
The convention to setup the matrices is as follows:
    a lies on the x-axis, 
    b lies in the x,y plane. 

skew_matrix_inverse()

Matrix3 UnitCell::skew_matrix_inverse

(

)

skew_rotation()

Matrix3 UnitCell::skew_rotation

(

int

invert

)

volume()

double UnitCell::volume ( )

inline

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The documentation for this class was generated from the following files:

• /Users/heymannb/b20/bsoft/include/UnitCell.h
• /Users/heymannb/b20/bsoft/src/util/UnitCell.cpp