void Metalayout::getBoundRect (Vec2f& min, Vec2f& max, BaseMolecule& mol)
{
if (mol.vertexCount() == 0)
{
min.zero();
max.zero();
return;
}
const Vec3f& v0 = mol.getAtomXyz(mol.vertexBegin());
Vec2f::projectZ(min, v0);
Vec2f::projectZ(max, v0);
Vec2f v2;
for (int i = mol.vertexBegin(); i < mol.vertexEnd(); i = mol.vertexNext(i))
{
Vec2f::projectZ(v2, mol.getAtomXyz(i));
min.min(v2);
max.max(v2);
}
}
void _getBounds (RenderParams& params, BaseMolecule &mol, Vec2f &min, Vec2f &max, float &scale)
{
// Compute average bond length
float avg_bond_length = 1;
if (mol.edgeCount() > 0)
{
float bond_length_sum = 0;
for (int i = mol.edgeBegin(); i != mol.edgeEnd(); i = mol.edgeNext(i))
{
const Edge& edge = mol.getEdge(i);
const Vec3f &p1 = mol.getAtomXyz(edge.beg);
const Vec3f &p2 = mol.getAtomXyz(edge.end);
bond_length_sum += Vec3f::dist(p1, p2);
}
avg_bond_length = bond_length_sum / mol.edgeCount();
}
float bond_length = 1;
if (params.cnvOpt.bondLength > 0)
bond_length = params.cnvOpt.bondLength / 100.0f;
scale = bond_length / avg_bond_length;
for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i))
{
Vec3f &p = mol.getAtomXyz(i);
Vec2f p2(p.x, p.y);
if (i == mol.vertexBegin())
min = max = p2;
else
{
min.min(p2);
max.max(p2);
}
}
min.scale(scale);
max.scale(scale);
}