void IMGDock::rotateLigandFragment(Size fragment, Size bond, int degree)
{
const vector<StaticLigandFragment*>* ligand_fragments = scoring_function_->getStaticLigandFragments();
if (ligand_fragments->size() < fragment)
{
String s="There are less than ";
s = s+String(fragment+1)+" fragments!";
throw Exception::GeneralException(__FILE__, __LINE__, "Rotation error", s);
return;
}
StaticLigandFragment* lf = (*ligand_fragments)[fragment];
if (lf->connections.size() < bond)
{
String s="Fragment has less than ";
s = s+String(bond+1)+" bonds!";
throw Exception::GeneralException(__FILE__, __LINE__, "Rotation error", s);
return;
}
StaticLigandFragment::Connection* nc = &lf->connections[bond];
TMatrix4x4<float> M;
TAngle<float> angle(degree, false);
Vector3 axis = nc->neighbor_atom->getPosition() - nc->atom->getPosition();
M.setRotation(angle, axis);
Vector3 origin = nc->atom->getPosition();
rotateLigandFragment(lf, M, origin, nc->fragment->ID);
}
void GridAnalysis::rotateProbeGroup_(int axis, int degree)
{
TMatrix4x4<float> M;
TAngle<float> angle(degree, false);
Vector3 axis_vector(axis == 0, axis == 1, axis == 2);
M.setRotation(angle, axis_vector);
for (AtomIterator it = probe_group_.beginAtom(); it != probe_group_.endAtom(); it++)
{
it->setPosition(M*(it->getPosition()-center_)+center_);
}
}
void IMGDock::rotateLigand(int a, int degree)
{
TMatrix4x4<float> M;
TAngle<float> angle(degree, false);
Vector3 axis(a == 0, a == 1, a == 2);
M.setRotation(angle, axis);
const Vector3& origin = scoring_function_->getLigandCenter();
for (AtomIterator it = ligand_->beginAtom(); it != ligand_->endAtom(); it++)
{
it->setPosition(M*(it->getPosition()-origin)+origin);
}
}
