static REAL8 dEp4(REAL8 v, expnCoeffs *ak)
{
REAL8 energy, denergy, Energy, dEnergy, denom, x, y;
x = v*v;
energy = ep4(v, ak);
y = sqrt(1.+energy);
Energy = sqrt(1. + 2.* ak->eta * (y - 1.)) - 1.;
denom = 1. + (ak->ePa1 + ak->ePa2) * x;
denom = denom * denom;
denergy = (1. + 2.*ak->ePa2*x + ((ak->ePa1 + ak->ePa2) * ak->ePa2 * x*x))/denom;
dEnergy = - v * ak->eta * denergy /((1.+Energy) * y);
return(dEnergy);
}
void Bond::Render(Render2D * r)
{
double myangle, x1, y1, x2, y2, rise, run, lx, ly, cf = 0.02;
QColor c1;
if ( highlighted )
c1 = Render2D::highlightColor;
else
c1 = color;
// for single bonds
if ( order == 1 ) {
if ( dashed > 0 )
r->drawLine( start->toQPoint(), end->toQPoint(), thick, c1, 1 );
else
r->drawLine( start->toQPoint(), end->toQPoint(), thick, c1 );
return;
}
// for stereo_up bonds
if ( order == 5 ) {
r->drawUpLine( start->toQPoint(), end->toQPoint(), c1 );
return;
}
// for wavy bonds (order = 6)
if ( order == 6 ) {
r->drawWavyLine( start->toQPoint(), end->toQPoint(), c1 );
return;
}
// for stereo_down bonds
if ( order == 7 ) {
r->drawDownLine( start->toQPoint(), end->toQPoint(), c1 );
return;
}
// for double and triple bonds
myangle = getAngle( start, end );
myangle += 90.0;
myangle = myangle * ( M_PI / 180.0 );
//double offs = start->distanceTo(end) / 25.0;
/*
offs = preferences.getDoubleBondOffset();
if (order == 3) {
if (thick > 2) offs += 0.5;
if (thick > 3) offs += 0.4;
if (thick > 4) offs += 0.3;
} else {
if (thick > 2) offs += 0.3;
if (thick > 4) offs += 0.3;
}
x2 = cos(myangle) * 3.0 * offs;
y2 = sin(myangle) * 3.0 * offs;
// x1, y1, 3 and 4 are for use with special case 1 below
x1 = cos(myangle) * 2.5 * offs;
y1 = sin(myangle) * 2.5 * offs;
*/
/* original (does not use preferences!)
double abl = 1.0;
abl = (double)thick / 2.0 + 1.0;
*/
double abl = 1.0;
abl = ( double ) thick / 2.0 + preferences.getDoubleBondOffset();
// check for order 2 special case (center double bond)
bool special_case_1 = false;
if ( order == 2 ) {
//qDebug() << "start->element: " << start->element ;
//qDebug() << "start->subst: " << start->substituents ;
//qDebug() << "end->element: " << end->element ;
//qDebug() << "end->subst: " << end->substituents ;
if ( ( start->element == "O" ) && ( start->substituents == 2 ) )
special_case_1 = true;
if ( ( end->element == "O" ) && ( end->substituents == 2 ) )
special_case_1 = true;
if ( ( start->element == "C" ) && ( start->substituents == 2 ) )
special_case_1 = true;
if ( ( end->element == "C" ) && ( end->substituents == 2 ) )
special_case_1 = true;
if ( ( start->element == "CH2" ) && ( start->substituents == 2 ) )
special_case_1 = true;
if ( ( end->element == "CH2" ) && ( end->substituents == 2 ) )
special_case_1 = true;
if ( ( start->element == "N" ) && ( end->element == "N" ) )
special_case_1 = true;
if ( wside == 2 ) // force centered double bond
special_case_1 = true;
}
if ( special_case_1 )
abl = ( double ) thick / 2.0 + preferences.getDoubleBondOffset() / 4.0;
else
abl = ( double ) thick / 2.0 + preferences.getDoubleBondOffset() / 2.0;
//qDebug() << "abl = " << abl;
x2 = cos( myangle ) * abl;
y2 = sin( myangle ) * abl;
// x1, y1, 3 and 4 are for use with special case 1 below
x1 = cos( myangle ) * abl;
y1 = sin( myangle ) * abl;
QPoint sp3( qRound( start->x + x1 ), qRound( start->y + y1 ) );
QPoint ep3( qRound( end->x + x1 ), qRound( end->y + y1 ) );
QPoint sp4( qRound( start->x - x1 ), qRound( start->y - y1 ) );
QPoint ep4( qRound( end->x - x1 ), qRound( end->y - y1 ) );
// shorten lines by removing from each end
double bl = start->distanceTo( end );
if ( bl < 100.0 )
cf = 0.03;
if ( bl < 51.0 )
cf = 0.05;
if ( bl < 27.0 )
cf = 0.07;
// find sp1 and ep1
rise = ( end->y + y2 ) - ( start->y + y2 );
run = ( end->x + x2 ) - ( start->x + x2 );
lx = start->x + x2 + run * cf;
ly = start->y + y2 + rise * cf;
QPoint sp1( ( int ) lx, ( int ) ly );
lx = start->x + x2 + run * ( 1.0 - cf );
ly = start->y + y2 + rise * ( 1.0 - cf );
QPoint ep1( ( int ) lx, ( int ) ly );
// find sp2 and ep2
rise = ( end->y - y2 ) - ( start->y - y2 );
run = ( end->x - x2 ) - ( start->x - x2 );
lx = start->x - x2 + run * cf;
ly = start->y - y2 + rise * cf;
QPoint sp2( ( int ) lx, ( int ) ly );
lx = start->x - x2 + run * ( 1.0 - cf );
ly = start->y - y2 + rise * ( 1.0 - cf );
QPoint ep2( ( int ) lx, ( int ) ly );
if ( special_case_1 == true ) {
if ( dashed > 1 )
r->drawLine( sp3, ep3, thick, c1, 1 );
else
r->drawLine( sp3, ep3, thick, c1 );
if ( dashed > 0 )
r->drawLine( sp4, ep4, thick, c1, 1 );
else
r->drawLine( sp4, ep4, thick, c1 );
return;
}
QPoint sp, ep;
if ( order == 2 ) {
if ( wside == 1 ) {
sp = sp1;
ep = ep1;
} else {
sp = sp2;
ep = ep2;
}
//qDebug() << "wside:" << wside;
if ( dashed > 1 )
r->drawLine( start->toQPoint(), end->toQPoint(), thick, c1, 1 );
else
r->drawLine( start->toQPoint(), end->toQPoint(), thick, c1 );
if ( dashed > 0 )
r->drawLine( sp, ep, thick, c1, 1 );
else
r->drawLine( sp, ep, thick, c1 );
return;
}
if ( order == 3 ) {
if ( dashed > 2 )
r->drawLine( start->toQPoint(), end->toQPoint(), thick, c1, 1 );
else
r->drawLine( start->toQPoint(), end->toQPoint(), thick, c1 );
if ( dashed > 1 )
r->drawLine( sp1, ep1, thick, c1, 1 );
else
r->drawLine( sp1, ep1, thick, c1 );
if ( dashed > 0 )
r->drawLine( sp2, ep2, thick, c1, 1 );
else
r->drawLine( sp2, ep2, thick, c1 );
return;
}
}
