Ejemplo n.º 1
0
/** Set box from unit cell matrix. */
void Box::SetBox(Matrix_3x3 const& ucell) {
  Vec3 x_axis = ucell.Row1();
  Vec3 y_axis = ucell.Row2();
  Vec3 z_axis = ucell.Row3();
  box_[0] = x_axis.Normalize(); // A
  box_[1] = y_axis.Normalize(); // B
  box_[2] = z_axis.Normalize(); // C
  box_[3] = y_axis.Angle( z_axis ) * Constants::RADDEG; // alpha
  box_[4] = x_axis.Angle( z_axis ) * Constants::RADDEG; // beta
  box_[5] = x_axis.Angle( y_axis ) * Constants::RADDEG; // gamma
  SetBoxType();
}
Ejemplo n.º 2
0
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
}