// Action_Principal::DoAction()
Action::RetType Action_Principal::DoAction(int frameNum, ActionFrame& frm) {
Matrix_3x3 Inertia;
Vec3 Eval;
frm.Frm().CalculateInertia( mask_, Inertia );
// NOTE: Diagonalize_Sort_Chirality places sorted eigenvectors in rows.
Inertia.Diagonalize_Sort_Chirality( Eval, debug_ );
if (outfile_ != 0) {
int fn = frameNum+1;
outfile_->Printf("%i EIGENVALUES: %f %f %f\n%i EIGENVECTOR 0: %f %f %f\n%i EIGENVECTOR 1: %f %f %f\n%i EIGENVECTOR 2: %f %f %f\n",
fn, Eval[0], Eval[1], Eval[2],
fn, Inertia[0], Inertia[1], Inertia[2],
fn, Inertia[3], Inertia[4], Inertia[5],
fn, Inertia[6], Inertia[7], Inertia[8]);
//Eval.Print("PRINCIPAL EIGENVALUES");
//Inertia.Print("PRINCIPAL EIGENVECTORS (Rows)");
}
if (vecData_ != 0) {
vecData_->AddMat3x3( Inertia );
valData_->AddVxyz( Eval );
}
// Rotate - since Evec is already transposed (eigenvectors
// are returned in rows) just do plain rotation to affect an
// inverse rotation.
if (doRotation_) {
frm.ModifyFrm().Rotate( Inertia );
return Action::MODIFY_COORDS;
}
return Action::OK;
}
void Action_Vector::Principal(Frame const& currentFrame) {
Matrix_3x3 Inertia;
Vec3 Eval;
// Origin is center of atoms in mask_
Vec3 OXYZ = currentFrame.CalculateInertia( mask_, Inertia );
// NOTE: Diagonalize_Sort_Chirality places sorted eigenvectors in rows.
Inertia.Diagonalize_Sort_Chirality( Eval, 0 );
// Eval.Print("PRINCIPAL EIGENVALUES");
// Inertia.Print("PRINCIPAL EIGENVECTORS (Rows)");
if ( mode_ == PRINCIPAL_X )
Vec_->AddVxyz( Inertia.Row1(), OXYZ ); // First row = first eigenvector
else if ( mode_ == PRINCIPAL_Y )
Vec_->AddVxyz( Inertia.Row2(), OXYZ ); // Second row = second eigenvector
else // PRINCIPAL_Z
Vec_->AddVxyz( Inertia.Row3(), OXYZ ); // Third row = third eigenvector
}
