void OBDepictPrivate::DrawRingBond(OBAtom *beginAtom, OBAtom *endAtom, const vector3 ¢er, int order)
{
if (order != 2) {
DrawSimpleBond(beginAtom, endAtom, order);
return;
}
vector3 begin = beginAtom->GetVector();
vector3 end = endAtom->GetVector();
vector3 vb = (end - begin).normalize();
vector3 orthogonalLine = cross(vb, VZ)/*.normalize()*/;
vector3 spacing = orthogonalLine * bondSpacing * 1.2;
vector3 offset = vb * bondSpacing;
if ((begin + spacing - center).length() > (begin - spacing - center).length())
spacing *= -1.0;
vector3 vbb = end - begin;
if (HasLabel(beginAtom))
begin += 0.26 * vbb;
if (HasLabel(endAtom))
end -= 0.26 * vbb;
painter->DrawLine(begin.x(), begin.y(), end.x(), end.y());
if (HasLabel(beginAtom))
begin -= 0.10 * vbb;
if (HasLabel(endAtom))
end += 0.10 * vbb;
painter->DrawLine(begin.x() + spacing.x() + offset.x(), begin.y() + spacing.y() + offset.y(),
end.x() + spacing.x() - offset.x(), end.y() + spacing.y() - offset.y());
}
void OBDepictPrivate::DrawSimpleBond(OBAtom *beginAtom, OBAtom *endAtom, int order)
{
vector3 begin = beginAtom->GetVector();
vector3 end = endAtom->GetVector();
vector3 vb = end - begin;
if (HasLabel(beginAtom))
begin += 0.26 * vb;
if (HasLabel(endAtom))
end -= 0.26 * vb;
if (order == 1) {
painter->DrawLine(begin.x(), begin.y(), end.x(), end.y());
} else if (order == 2) {
vector3 orthogonalLine = cross(end - begin, VZ).normalize();
vector3 offset = orthogonalLine * 0.5 * bondSpacing;
painter->DrawLine(begin.x() + offset.x(), begin.y() + offset.y(),
end.x() + offset.x(), end.y() + offset.y());
painter->DrawLine(begin.x() - offset.x(), begin.y() - offset.y(),
end.x() - offset.x(), end.y() - offset.y());
} else if (order == 3) {
vector3 orthogonalLine = cross(end - begin, VZ).normalize();
vector3 offset = orthogonalLine * 0.7 * bondSpacing;
painter->DrawLine(begin.x(), begin.y(), end.x(), end.y());
painter->DrawLine(begin.x() + offset.x(), begin.y() + offset.y(),
end.x() + offset.x(), end.y() + offset.y());
painter->DrawLine(begin.x() - offset.x(), begin.y() - offset.y(),
end.x() - offset.x(), end.y() - offset.y());
}
}
void OBDepictPrivate::DrawHash(OBAtom *beginAtom, OBAtom *endAtom)
{
vector3 begin = beginAtom->GetVector();
vector3 end = endAtom->GetVector();
vector3 vb = end - begin;
if (HasLabel(beginAtom))
begin += 0.26 * vb;
if (HasLabel(endAtom))
end -= 0.26 * vb;
vector3 orthogonalLine = cross(vb, VZ);
orthogonalLine.normalize();
orthogonalLine *= 0.5 * bondWidth;
double lines[7] = { 0.10, 0.20, 0.30, 0.40, 0.50, 0.60, 0.70 };
for (int k = 0; k < 7; ++k) {
double w = lines[k];
painter->DrawLine(end.x() - vb.x() * w + orthogonalLine.x() * w,
end.y() - vb.y() * w + orthogonalLine.y() * w,
end.x() - vb.x() * w - orthogonalLine.x() * w,
end.y() - vb.y() * w - orthogonalLine.y() * w);
}
}
void KVTensP::Fill(KVNucleus* c)
{
//Add the particle's contribution to the momentum tensor.
//
//This particle will be rejected if:
//(1) it has Z < Zmin
//(2) it does not belong to the group defined with SetPartGroup**
//
// **if no group defined, only Z>=Zmin condition is used.
//
//This uses the 3 cartesian components of the particle's velocity vector
//with a weight equal to the particle's A.
//
//By default the velocity vector in the default (laboratory) frame is used.
//To calculate in another frame, use KVVarGlob::SetFrame() before
//calculation begins
Bool_t ok = (HasLabel() ? (c->BelongsToGroup(GetPartGroup())) : kTRUE);
//check Z of particle
if ((c->GetZ() >= GetZmin()) && ok) {
Double_t poids = (Double_t) c->GetA();
tenseurP->Fill(c->GetFrame(fFrame.Data())->GetV(), poids);
}
}
void OBDepictPrivate::DrawWedge(OBAtom *beginAtom, OBAtom *endAtom)
{
vector3 begin = beginAtom->GetVector();
vector3 end = endAtom->GetVector();
vector3 vb = end - begin;
if (HasLabel(beginAtom))
begin += 0.33 * vb;
if (HasLabel(endAtom))
end -= 0.33 * vb;
vector3 orthogonalLine = cross(vb, VZ);
orthogonalLine.normalize();
orthogonalLine *= 0.5 * bondWidth;
std::vector<std::pair<double,double> > points;
points.push_back(std::pair<double,double>(end.x(), end.y()));
points.push_back(std::pair<double,double>(begin.x() + orthogonalLine.x(),
begin.y() + orthogonalLine.y()));
points.push_back(std::pair<double,double>(begin.x() - orthogonalLine.x(),
begin.y() - orthogonalLine.y()));
painter->DrawPolygon(points);
}
BOOL FLabels::AddLabel(const tchar* pszLabel)
{
FString NewLabel = pszLabel;
NewLabel.Replace('\'', ' ');
NewLabel.Replace('\"', ' ');
NewLabel.Replace(',', ' ');
NewLabel.Replace(';', ' ');
NewLabel.Trim();
if (NewLabel.GetLength() > 0 && !HasLabel(NewLabel))
{
m_Labels.Add(FLabelItem(NewLabel));
BuildLabelStr();
return TRUE;
}
return FALSE;
}
