Molecule Class Reference

The Molecule class - This class represents a molecule. It consists of atoms and bonds. More...

#include <Molecule.h>

Inherits SceneObject.

Public Member Functions
	Molecule (QMatrix4x4 _modelMatrix)
	~Molecule ()
void	initGL (QOpenGLShaderProgram *mainShader, QOpenGLShaderProgram *shadowMapShader, QOpenGLShaderProgram *ambientOcclusionMapShader, QOpenGLShaderProgram *edgeShader, QOpenGLShaderProgram *haloShader)
	initGL - Initializes the communication with opengl More...
void	draw (DRAW_TYPE type)
	draw - Draws the corresponding VBO to the screen More...
QVector3D	findColor (std::string atomName)
	findColor More...
float	findRadius (std::string atomName, RadiusEnum radiusType)
	findRadius More...
QVector3D	findChainColor (int chainID)
	findChainColor More...
QVector3D	findMoleculeCenter ()
	findMoleculeCenter More...
void	centerMolecule (QVector3D center)
	centerMolecule - Resets the molecule to the center in world space (0, 0 ,0). This method must be called before initGL. Otherwise the new positions will not be updated on the GPU More...
float	getBoundingSphereRadius ()
	getBoundingSphereRadius More...
QVector3D	findCameraTranslation ()
	findCameraTranslation More...
Public Member Functions inherited from SceneObject
	SceneObject (QMatrix4x4 _modelMatrix)
virtual	~SceneObject ()
void	rotateX (float angle)
void	rotateY (float angle)
void	rotateZ (float angle)
void	rotateX_World (float angle)
void	rotateY_World (float angle)
void	rotateZ_World (float angle)
void	translate (QVector3D direction)
void	setPosition (QVector3D newPos)

Public Attributes
std::vector< Atom > *	atoms
	atoms - Contains information of all atoms-> Stores all the atoms in this molecule. More...
Public Attributes inherited from SceneObject
QMatrix4x4	modelMatrix

Detailed Description

The Molecule class - This class represents a molecule. It consists of atoms and bonds.

Constructor & Destructor Documentation

Molecule::Molecule

(

QMatrix4x4

_modelMatrix

)

Molecule::~Molecule

(

)

Member Function Documentation

void Molecule::centerMolecule

(

QVector3D

center

)

centerMolecule - Resets the molecule to the center in world space (0, 0 ,0). This method must be called before initGL. Otherwise the new positions will not be updated on the GPU

Parameters

center

void Molecule::draw

(

DRAW_TYPE

type

)

draw - Draws the corresponding VBO to the screen

Parameters

type	- enumeration component specifying the type of this draw

QVector3D Molecule::findCameraTranslation

(

)

findCameraTranslation

Returns

calculate by which distance the camera needs to be translated along positive Z-axis, so that user can see whole model at once

QVector3D Molecule::findChainColor

(

int

chainID

)

findChainColor

Parameters

chainID

Returns

Finds the corresponding chain color of the atom with the given id

QVector3D Molecule::findColor

(

std::string

atomName

)

findColor

Parameters

atomName

Returns

Finds the corresponging color and radius of the atom name. If not found the function returns a basic 4D vector containing ones (WHITE)

QVector3D Molecule::findMoleculeCenter

(

)

findMoleculeCenter

Returns

Determines the center of the molecule, e.g. the center of the surrounding bounding sphere

float Molecule::findRadius	(	std::string	atomName,
		RadiusEnum	radiusType
	)

findRadius

Parameters

atomName
radiusType

Returns

Return the radius of the atom with the given name and type

float Molecule::getBoundingSphereRadius

(

)

getBoundingSphereRadius

Returns

Returns the radius of the bounding sphere

void Molecule::initGL	(	QOpenGLShaderProgram *	mainShader,
		QOpenGLShaderProgram *	shadowMapShader,
		QOpenGLShaderProgram *	ambientOcclusionMapShader,
		QOpenGLShaderProgram *	edgeShader,
		QOpenGLShaderProgram *	haloShader
	)

initGL - Initializes the communication with opengl

Parameters

mainShader
shadowMapShader
ambientOcclusionMapShader
edgeShader
haloShader

Member Data Documentation

std::vector<Atom>* Molecule::atoms

atoms - Contains information of all atoms-> Stores all the atoms in this molecule.

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

• Protein_Renderer/Molecule.h
• Protein_Renderer/Molecule.cpp