m_molecule = 0;
m_detail = 0;
m_useFog = false;
+ m_selectedAtom = 0;
- slotChooseStylePreset( PRESET_SPHERES_AND_BICOLOR_BONDS );
+ ChooseStylePreset( PRESET_SPHERES_AND_BICOLOR_BONDS );
setMinimumSize( 100,100 );
}
GL_SEPARATE_SPECULAR_COLOR_EXT );
}
-void KalziumGLWidget::getColor( OBAtom &a, GLfloat &r, GLfloat &g, GLfloat &b )
-{
- if ( a.IsOxygen() )
- {//red
- r = 1.0;
- g = 0.0;
- b = 0.0;
- }
- else if ( a.IsSulfur() )
- {//yellow
- r = 1.0;
- g = 1.0;
- b = 0.0;
- }
- else if ( a.IsCarbon() )
- {//almost black
- r = 0.25;
- g = 0.25;
- b = 0.25;
- }
- else if ( a.IsNitrogen() )
- {
- r = 1.0;
- g = 0.9;
- b = 0.5;
- }
- else if ( a.IsHydrogen() )
- {//white
- r = 1.0;
- g = 1.0;
- b = 1.0;
- }
- else
- {
- r = 0.5;
- g = 0.5;
- b = 0.5;
- }
-}
-
void KalziumGLWidget::paintGL()
{
glMatrixMode( GL_PROJECTION );
FLOAT x = (FLOAT) a->GetX();
FLOAT y = (FLOAT) a->GetY();
FLOAT z = (FLOAT) a->GetZ();
-
- GLfloat r, g, b;
-
- getColor( *a, r, g, b );
+
+ GLColor c = getAtomColor( &*a );
drawSphere(
x, y, z,
atomRadius (),
- r, g, b);
+ c);
}
glDisable( GL_NORMALIZE );
FLOAT y3 = (y1 + y2) / 2;
FLOAT z3 = (z1 + z2) / 2;
- GLfloat r1, g1, b1, r2, g2, b2;
- getColor( *static_cast<OBAtom*>(bond->GetBgn()), r1, g1, b1 );
- getColor( *static_cast<OBAtom*>(bond->GetEnd()), r2, g2, b2 );
+ GLColor c1, c2;
+ c1 = getAtomColor( static_cast<OBAtom*>(bond->GetBgn()) );
+ c2 = getAtomColor( static_cast<OBAtom*>(bond->GetEnd()) );
+ GLColor gray( 0.5, 0.5, 0.5 );
switch( m_bondStyle )
{
case BOND_LINE:
glBegin( GL_LINES );
- glColor3f( r1, g1, b1 );
+ c1.apply();
glVertex3f( x1, y1, z1 );
glVertex3f( x3, y3, z3 );
- glColor3f( r2, g2, b2 );
+ c2.apply();
glVertex3f( x3, y3, z3 );
glVertex3f( x2, y2, z2 );
glEnd();
break;
case BOND_CYLINDER_GRAY:
- drawBond( x1, y1, z1, x2, y2, z2, 0.5, 0.5, 0.5 );
+ drawBond( x1, y1, z1, x2, y2, z2, gray );
break;
case BOND_CYLINDER_BICOLOR:
- drawBond( x1, y1, z1, x3, y3, z3, r1, g1, b1 );
- drawBond( x2, y2, z2, x3, y3, z3, r2, g2, b2 );
+ drawBond( x1, y1, z1, x3, y3, z3, c1 );
+ drawBond( x2, y2, z2, x3, y3, z3, c2 );
break;
case BOND_DISABLED: break;
}
void KalziumGLWidget::drawSphere( GLdouble x, GLdouble y, GLdouble z,
- GLdouble radius, GLfloat red, GLfloat green, GLfloat blue )
+ GLdouble radius, GLColor &color )
{
- GLfloat ambientColor [] = { red / 2, green / 2, blue / 2, 1.0 };
- GLfloat diffuseColor [] = { red, green, blue, 1.0 };
- GLfloat specularColor [] = { (2.0 + red) / 3, (2.0 + green) / 3,
- (2.0 + blue) / 3, 1.0 };
- glMaterialfv(GL_FRONT, GL_AMBIENT, ambientColor);
- glMaterialfv(GL_FRONT, GL_DIFFUSE, diffuseColor);
- glMaterialfv(GL_FRONT, GL_SPECULAR, specularColor);
- glMaterialf(GL_FRONT, GL_SHININESS, 50.0);
+ color.applyAsMaterials();
glPushMatrix();
glTranslated( x, y, z );
}
void KalziumGLWidget::drawBond( FLOAT x1, FLOAT y1, FLOAT z1,
- FLOAT x2, FLOAT y2, FLOAT z2,
- GLfloat red, GLfloat green, GLfloat blue )
+ FLOAT x2, FLOAT y2, FLOAT z2, GLColor &color )
{
- GLfloat ambientColor [] = { red / 2, green / 2, blue / 2, 1.0 };
- GLfloat diffuseColor [] = { red, green, blue, 1.0 };
- GLfloat specularColor [] = { (2.0 + red) / 3, (2.0 + green) / 3,
- (2.0 + blue) / 3, 1.0 };
- glMaterialfv(GL_FRONT, GL_AMBIENT, ambientColor);
- glMaterialfv(GL_FRONT, GL_DIFFUSE, diffuseColor);
- glMaterialfv(GL_FRONT, GL_SPECULAR, specularColor);
- glMaterialf(GL_FRONT, GL_SHININESS, 50.0);
+ color.applyAsMaterials();
// the "axis vector" of the cylinder
FLOAT axis[3] = { x2 - x1, y2 - y1, z2 - z1 };
{
if ( !molecule ) return;
m_molecule = molecule;
+ m_selectedAtom = 0;
prepareMoleculeData();
updateGL();
}
-void KalziumGLWidget::slotChooseStylePreset( StylePreset stylePreset )
+void KalziumGLWidget::ChooseStylePreset( StylePreset stylePreset )
{
switch( stylePreset )
{
case PRESET_BIG_SPHERES:
m_atomStyle = ATOM_SPHERE;
m_bondStyle = BOND_DISABLED;
- m_atomRadiusCoeff = 2.4;
+ m_atomRadiusCoeff = 1.0;
m_bondRadiusCoeff = 0.0;
break;
}
w[2] = u[0] * v[1] - u[1] * v[0];
}
+GLColor::GLColor()
+{
+}
+
+GLColor::GLColor(GLfloat red, GLfloat green, GLfloat blue)
+{
+ m_red = red;
+ m_green = green;
+ m_blue = blue;
+}
+
+GLColor& GLColor::operator=( const GLColor& other )
+{
+ m_red = other.m_red;
+ m_green = other.m_green;
+ m_blue = other.m_blue;
+
+ return *this;
+}
+
+GLColor& KalziumGLWidget::getAtomColor( OpenBabel::OBAtom* atom )
+{
+ static GLColor c;
+
+ if ( atom->IsHydrogen() )
+ {//white
+ c.m_red = 1.0;
+ c.m_green = 1.0;
+ c.m_blue = 1.0;
+ }
+ else if ( atom->IsCarbon() )
+ {//almost black
+ c.m_red = 0.25;
+ c.m_green = 0.25;
+ c.m_blue = 0.25;
+ }
+ else if ( atom->IsOxygen() )
+ {//red
+ c.m_red = 1.0;
+ c.m_green = 0.0;
+ c.m_blue = 0.0;
+ }
+ else if ( atom->IsNitrogen() )
+ {
+ c.m_red = 1.0;
+ c.m_green = 0.9;
+ c.m_blue = 0.5;
+ }
+ else if ( atom->IsSulfur() )
+ {//yellow
+ c.m_red = 1.0;
+ c.m_green = 1.0;
+ c.m_blue = 0.0;
+ }
+ else
+ {
+ c.m_red = 0.5;
+ c.m_green = 0.5;
+ c.m_blue = 0.5;
+ }
+
+ if ( atom == m_selectedAtom )
+ {
+ const GLfloat coeff = 1.5;
+ c.m_blue = (c.m_blue + coeff) / (coeff + 1);
+ c.m_red /= (coeff + 1);
+ c.m_green /= (coeff + 1);
+ c.clamp();
+ }
+
+ return c;
+}
+
void KalziumGLWidget::slotAtomSelected( OpenBabel::OBAtom* atom )
{
- kDebug() << "KalziumGLWidget::slotAtomSelected()" << endl;
- //Benoit: At this place you need to do some OpenGL-stuff to select
- //the emitted atom. No clue how to do that, though :-)
if ( !atom ) return;
+ m_selectedAtom = atom;
+ updateGL();
+}
+
+void GLColor::clamp()
+{
+ if(m_red <= 0.0) m_red = 0.0;
+ if(m_red >= 1.0) m_red = 1.0;
+ if(m_green <= 0.0) m_green = 0.0;
+ if(m_green >= 1.0) m_green = 1.0;
+ if(m_blue <= 0.0) m_blue = 0.0;
+ if(m_blue >= 1.0) m_blue = 1.0;
}
inline void GLColor::apply()
void GLColor::applyAsMaterials()
{
- GLfloat ambientColor [] = { red / 2, green / 2, blue / 2, 1.0 };
- GLfloat diffuseColor [] = { red, green, blue, 1.0 };
- GLfloat specularColor [] = { (2.0 + red) / 3, (2.0 + green) / 3,
- (2.0 + blue) / 3, 1.0 };
+ GLfloat ambientColor [] = { m_red / 2, m_green / 2, m_blue / 2, 1.0 };
+ GLfloat diffuseColor [] = { m_red, m_green, m_blue, 1.0 };
+ GLfloat specularColor [] = { (2.0 + m_red) / 3, (2.0 + m_green) / 3,
+ (2.0 + m_blue) / 3, 1.0 };
glMaterialfv(GL_FRONT, GL_AMBIENT, ambientColor);
glMaterialfv(GL_FRONT, GL_DIFFUSE, diffuseColor);
glMaterialfv(GL_FRONT, GL_SPECULAR, specularColor);
#define FABS fabsf
#endif
+struct GLColor;
+
/**
* This class displays the 3D-view of a molecule
*
*/
bool m_useFog;
+
+ /**
+ * The selected atom
+ */
+ OpenBabel::OBAtom* m_selectedAtom;
+
/**
* The style in which the atoms are rendered.
*/
*/
virtual ~KalziumGLWidget();
- /**
- * This methods returns the color in which a given atom
- * should be painted.
- */
- virtual void getColor( OpenBabel::OBAtom &a, GLfloat &r, GLfloat &g, GLfloat &b );
-
- /**
- * @return the molecule
- */
- OpenBabel::OBMol* molecule(){
- return m_molecule;
- }
+ inline OpenBabel::OBMol* molecule () const
+ { return m_molecule; }
public slots:
/**
* Chooses the style of rendering among some presets
* @param stylePreset the wanted style preset
*/
- void slotChooseStylePreset( StylePreset stylePreset );
-
/**
* Chooses the style of rendering among some presets
* @param stylePreset the wanted style preset
*/
void slotChooseStylePreset( int stylePreset ){
- slotChooseStylePreset( (StylePreset) stylePreset );
+ ChooseStylePreset( (StylePreset) stylePreset );
}
/**
GLFLOAT y,
GLFLOAT z,
GLFLOAT radius,
- GLfloat red,
- GLfloat green,
- GLfloat blue );
+ GLColor &color );
/**
* This method draws a bond
virtual void drawBond( GLFLOAT x1, GLFLOAT y1, GLFLOAT z1,
GLFLOAT x2, GLFLOAT y2, GLFLOAT z2,
- GLfloat red, GLfloat green, GLfloat blue );
+ GLColor &color );
inline float bondRadius();
inline float atomRadius();
+
+ /**
+ * Chooses the style of rendering among some presets
+ * @param stylePreset the wanted style preset
+ */
+ void ChooseStylePreset( StylePreset stylePreset );
+
+ /**
+ * returns the color which an atom should be painted
+ */
+
+ GLColor& getAtomColor( OpenBabel::OBAtom* atom );
+
};
/**
*/
struct GLColor
{
- GLfloat red, green, blue;
+ GLfloat m_red, m_green, m_blue;
+
+ GLColor();
+ GLColor(GLfloat red, GLfloat green, GLfloat blue);
+
+ GLColor& operator=( const GLColor& other );
+
+ void clamp();
/**
* Sets this color to be the one used by OpenGL for rendering
GIT / libqmvoc.git / commitdiff