The Gnome Chemistry Utils  0.12.13
Public Member Functions | Protected Attributes | List of all members
gcu::CrystalLine Class Reference

#include <gcu/crystalline.h>

Public Member Functions

 CrystalLine ()
virtual ~CrystalLine ()
 CrystalLine (CrystalLineType Type, double X1, double Y1, double Z1, double X2, double Y2, double Z2, double r, float red, float green, float blue, float alpha)
 CrystalLine (CrystalLine &clLine)
CrystalLineoperator= (CrystalLine &clLine)
double X1 (void)
double Y1 (void)
double Z1 (void)
double X2 (void)
double Y2 (void)
double Z2 (void)
double Xmax ()
double Ymax ()
double Zmax ()
double Xmin ()
double Ymin ()
double Zmin ()
double Long ()
CrystalLineType Type ()
void SetPosition (double x, double y, double z, double x1, double y1, double z1)
void SetColor (float red, float green, float blue, float alpha)
void GetColor (double *red, double *green, double *blue, double *alpha)
void SetRadius (double r)
double GetRadius ()
bool operator== (CrystalLine &clLine)
virtual void Move (double x, double y, double z)
double ScalProd (int h, int k, int l)
void Cleave ()
void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma)
double Distance (double x, double y, double z, bool bFixed)
bool IsCleaved ()
void GetRotation (double &x, double &y, double &z, double &th)
virtual xmlNodePtr Save (xmlDocPtr xml) const
virtual bool Load (xmlNodePtr node)

Protected Attributes

float m_fBlue
float m_fRed
float m_fGreen
float m_fAlpha
double m_dx
double m_dy
double m_dz
double m_dx2
double m_dy2
double m_dz2
double m_dr
int m_nCleave
CrystalLineType m_nType

Detailed Description

Describes lines represented as cylinders in the view. Thes cylinders are not capped.

Definition at line 55 of file crystalline.h.

Constructor & Destructor Documentation

gcu::CrystalLine::CrystalLine ( )

The default constructor of CrystalLine.

virtual gcu::CrystalLine::~CrystalLine ( )
virtual

The destructior of CrystaLine

gcu::CrystalLine::CrystalLine ( CrystalLineType  Type,
double  X1,
double  Y1,
double  Z1,
double  X2,
double  Y2,
double  Z2,
double  r,
float  red,
float  green,
float  blue,
float  alpha 
)
Parameters
Type,:the type (CrystalLineType) of the new line.
X1,:the x coordinate of the first end of the new line.
Y1,:the y coordinate of the first end of the new line.
Z1,:the z coordinate of the first end of the new line.
X2,:the x coordinate of the second end of the new line.
Y2,:the y coordinate of the second end of the new line.
Z2,:the z coordinate of the second end of the new line.
r,:the radius of the cylinder which will represent the new line.
red,:the red component of the cylinder which will represent the new line.
green,:the green component of the cylinder which will represent the new line.
blue,:the blue component of the cylinder which will represent the new line.
alpha,:the alpha component of the cylinder which will represent the new line.

Constructs a new line from its characterisitics.

gcu::CrystalLine::CrystalLine ( CrystalLine clLine)
Parameters
clLine,:the line to duplicate.

Creates a new line with the same characteristics as clLine.

Member Function Documentation

void gcu::CrystalLine::Cleave ( )
inline

Method used to cleave a line. The inverse operation does not exist since the whole crystal must be recalculated after a change in the definition.

Definition at line 222 of file crystalline.h.

References m_nCleave.

double gcu::CrystalLine::Distance ( double  x,
double  y,
double  z,
bool  bFixed 
)
Parameters
x,:the x coordinate of the center.
y,:the y coordinate of the center.
z,:the z coordinate of the center.
bFixed,:tells if cleaved lines are taken into account.

This helper method is called when searching for the size of the crystal. When some cleavages are defined, the procedure cn take into account lines cleaved to get the same position in the view for the cleaved crystal than for the whole crystal. If bFixed is true, all lines are taken into account.

Returns
the largest distance of the line to the center of the view or 0 if bFixed is false and the line cleaved.
void gcu::CrystalLine::GetColor ( double *  red,
double *  green,
double *  blue,
double *  alpha 
)
Parameters
red,:a pointer to the location to which the red component of the color of the line will be copied.
green,:a pointer to the location to which the green component of the new color of the line will be copied.
blue,:a pointer to the location to which the blue component of the new color of the line will be copied.
alpha,:a pointer to the location to which the alpha component of the new color of the line will be copied.

Gets the components of the color used to display the line.

double gcu::CrystalLine::GetRadius ( )
inline
Returns
the radius of the cylinder used to represent the line.

Definition at line 193 of file crystalline.h.

References m_dr.

void gcu::CrystalLine::GetRotation ( double &  x,
double &  y,
double &  z,
double &  th 
)
Parameters
x,:the x component of the vector of the rotation axis.
y,:the y component of the vector of the rotation axis.
z,:the z component of the vector of the rotation axis.
th,:the angle of the rotation.

This helper method is used to get the orientation of the line relative to the z axis. It is used when exporting to the VRML format.

bool gcu::CrystalLine::IsCleaved ( )
inline
Returns
true if the line is cleaved by at least one cleavage or false if the line is not cleaved at all.

Definition at line 252 of file crystalline.h.

References m_nCleave.

virtual bool gcu::CrystalLine::Load ( xmlNodePtr  node)
virtual
Parameters
node,:a pointer to the xmlNode containing the serialized line.

Loads a line from the XML document.

double gcu::CrystalLine::Long ( )
inline
Returns
the length of the line.

Definition at line 150 of file crystalline.h.

virtual void gcu::CrystalLine::Move ( double  x,
double  y,
double  z 
)
virtual
Parameters
x,:the x component of the transation vector.
y,:the y component of the transation vector.
z,:the z component of the transation vector.

Used to move a line.

void gcu::CrystalLine::NetToCartesian ( double  a,
double  b,
double  c,
double  alpha,
double  beta,
double  gamma 
)
Parameters
a,:the a parameter of the unit cell.
b,:the b parameter of the unit cell.
c,:the c parameter of the unit cell.
alpha,:the alpha angle of the unit cell.
beta,:the beta angle of the unit cell.
gamma,:the gamma angle of the unit cell.

Converts the coordinates of the line from net related ones to cartesian. Initially, lines are defined by their position relative to the unit cell and the coordinates must be transformed to the cartesian ones before displaying the line.

CrystalLine& gcu::CrystalLine::operator= ( CrystalLine clLine)
Parameters
clLine,:the line to copy.

Copies a line.

Returns
the copied line.
bool gcu::CrystalLine::operator== ( CrystalLine clLine)
Parameters
clLine,:a CrystalLine instance.
Returns
true if the two lines have the same type and the same position.
virtual xmlNodePtr gcu::CrystalLine::Save ( xmlDocPtr  xml) const
virtual
Parameters
xml,:the xmlDoc used to save the document.

Saves the line.

Returns
the xmlnode containing the description of the line.
double gcu::CrystalLine::ScalProd ( int  h,
int  k,
int  l 
)
Parameters
h,:the h Miller index of a plane.
k,:the k Miller index of a plane.
l,:the l Miller index of a plane.
Returns
the product hx+ky+lz where x, y and z are the coordinates of one of the ends the line. The end giving the largest value is retained for the calculus. This makes sense only if coordinates are related to the net and are not the cartesian coordinates. This method should not be called after NetToCartesian().
void gcu::CrystalLine::SetColor ( float  red,
float  green,
float  blue,
float  alpha 
)
Parameters
red,:the red component of the new color of the line.
green,:the green component of the new color of the line.
blue,:the blue component of the new color of the line.
alpha,:the alpha component of the new color of the line.

Changes the color used to display the line.

void gcu::CrystalLine::SetPosition ( double  x,
double  y,
double  z,
double  x1,
double  y1,
double  z1 
)
Parameters
x,:the new x coordinate of the first end of the new line.
y,:the new y coordinate of the first end of the new line.
z,:the new z coordinate of the first end of the new line.
x1,:the new x coordinate of the second end of the new line.
y1,:the new y coordinate of the second end of the new line.
z1,:the new z coordinate of the second end of the new line.

Moves a line to a new position.

void gcu::CrystalLine::SetRadius ( double  r)
Parameters
r,:the new radius of the cylinder representing the line.

Changes the radius of the cylinder used to represent the line.

CrystalLineType gcu::CrystalLine::Type ( )
inline
Returns
the type of the line (see CrystalLineType).

Definition at line 154 of file crystalline.h.

References m_nType.

double gcu::CrystalLine::X1 ( void  )
inline
Returns
the x coordinate of the first end of the line.

Definition at line 102 of file crystalline.h.

References m_dx.

double gcu::CrystalLine::X2 ( void  )
inline
Returns
the x coordinate of the second end of the line.

Definition at line 114 of file crystalline.h.

References m_dx2.

double gcu::CrystalLine::Xmax ( )
Returns
the greatest x coordinate of the line.
double gcu::CrystalLine::Xmin ( )
Returns
the lowest x coordinate of the line.
double gcu::CrystalLine::Y1 ( void  )
inline
Returns
the y coordinate of the first end of the line.

Definition at line 106 of file crystalline.h.

References m_dy.

double gcu::CrystalLine::Y2 ( void  )
inline
Returns
the y coordinate of the second end of the line.

Definition at line 118 of file crystalline.h.

References m_dy2.

double gcu::CrystalLine::Ymax ( )
Returns
the greatest y coordinate of the line.
double gcu::CrystalLine::Ymin ( )
Returns
the lowest y coordinate of the line.
double gcu::CrystalLine::Z1 ( void  )
inline
Returns
the z coordinate of the first end of the line.

Definition at line 110 of file crystalline.h.

References m_dz.

double gcu::CrystalLine::Z2 ( void  )
inline
Returns
the z coordinate of the second end of the line.

Definition at line 122 of file crystalline.h.

References m_dz2.

double gcu::CrystalLine::Zmax ( )
Returns
the greatest z coordinate of the line.
double gcu::CrystalLine::Zmin ( )
Returns
the lowest z coordinate of the line.

Member Data Documentation

double gcu::CrystalLine::m_dr
protected

The radius of the cylinder representing the line.

Definition at line 321 of file crystalline.h.

Referenced by GetRadius().

double gcu::CrystalLine::m_dx
protected

The x coordinate of the first end of the line.

Definition at line 297 of file crystalline.h.

Referenced by X1().

double gcu::CrystalLine::m_dx2
protected

The x coordinate of the second end of the line.

Definition at line 309 of file crystalline.h.

Referenced by X2().

double gcu::CrystalLine::m_dy
protected

The y coordinate of the first end of the line.

Definition at line 301 of file crystalline.h.

Referenced by Y1().

double gcu::CrystalLine::m_dy2
protected

The x coordinate of the second end of the line.

Definition at line 313 of file crystalline.h.

Referenced by Y2().

double gcu::CrystalLine::m_dz
protected

The z coordinate of the first end of the line.

Definition at line 305 of file crystalline.h.

Referenced by Z1().

double gcu::CrystalLine::m_dz2
protected

The x coordinate of the second end of the line.

Definition at line 317 of file crystalline.h.

Referenced by Z2().

float gcu::CrystalLine::m_fAlpha
protected

The alpha component of the color of the cylinder representing the line.

Definition at line 293 of file crystalline.h.

float gcu::CrystalLine::m_fBlue
protected

The blue component of the color of the cylinder representing the line.

Definition at line 281 of file crystalline.h.

float gcu::CrystalLine::m_fGreen
protected

The green component of the color of the cylinder representing the line.

Definition at line 289 of file crystalline.h.

float gcu::CrystalLine::m_fRed
protected

The red component of the color of the cylinder representing the line.

Definition at line 285 of file crystalline.h.

int gcu::CrystalLine::m_nCleave
protected

When cleavages (see CrystalCleavage class documentation) are defined, the line might be cleaved. m_nCleave is the number of CrystalCleavage instances which remove the line. If this member is not 0, the line will not be displayed.

Definition at line 327 of file crystalline.h.

Referenced by Cleave(), and IsCleaved().

CrystalLineType gcu::CrystalLine::m_nType
protected

The type of the CrystalLine instance. Possible values are:

  • edges: all the cell edges.
  • diagonals: the lines joining opposite vertices of a cell.
  • medians: the lines joining the centers of opposite faces of a cell.
  • normal: a line with defined ends, repeated in each displayes cell.
  • unique: a line with defined ends, not repeated.

Definition at line 336 of file crystalline.h.

Referenced by Type().


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