CoordSet Interface

The CoordSet interface provides the base level functionality having multiple coordinate sets in a molecule. The interface provides a CoordSet class and modifies the Molecule and Atom classes. The CoordSet interface depends on the Molecule, Coord, and Atom interfaces.

CoordSet Member Functions

CoordSet(int id): Constructor.
int id(): Return coordinate set identifier.

Atom Member Functions

int coordIndex() const: Return the coordinate list index. -1 if the index has not been set yet.
Coord *getCoord() const: Return a pointer to the Coord coordinate class instance for this atom in the molecule's active coordinate set. The coordinate list index is set if it hasn't been assigned yet.
Coord *getCoord(CoordSet *cs) const: Return a pointer to the Coord coordinate class instance for this atom in the given coordinate set. The coordinate list index is set if it hasn't been assigned yet.

Molecule Member Functions

CoordSet *activeCoordSet() const: Return the active coordinate set.
void setActiveCoordSet(CoordSet *a): Set the active coordinate set.

(And genlib generated functions: coordSets(), findCoordSet(), etc.)

Implementations

CoordSet_default: The CoordSet_default implementation uses a vector to hold Coord's by value in a CoordSet, a map indexed by integers to hold CoordSet pointers in a Molecule, and adds a back pointer from Atom to Molecule;

Greg Couch, UCSF Computer Graphics Laboratory