Bond

class Bond : public feasst::PropertiedEntity, public feasst::TypedEntity

Sites within the same particle may be bonded. The indices of the sites which are bonded are stored here. The type of the bond is used to determine the bond model.

Subclassed by feasst::Angle, feasst::Dihedral, feasst::Improper

Public Functions

const std::vector<int> &site_indices() const

Return the indices of the sites involved in the bond within a particle.

int site(const int index) const

Return the indices of the sites involved in the bond within a particle.

int num_sites() const

Return the number of sites in bond.

void add_site_index(const int index)

Add site index.

void set_model(const std::string model)

Set the bond model.

std::string model() const

Return the bond model.

class Angle : public feasst::Bond

The Angle has three site indices, listed in order of the angle. For example, angle ABC has a vertex at B. The 0 index is A, 1 is B and 2 is C.

class Dihedral : public feasst::Bond

This a place holder. Dihedrals are not fully implemented.

class Improper : public feasst::Bond

This a place holder. Impropers are not fully implemented.