Subsections

8.43 OETrans

This class is a contianer of high-level molecular transformations. It can be used to hold and wrap a series of molecular transformations, which can be applied to OEConfBase objects with a single function call. The OETrans container keeps its own copies of the OETransBases.

8.43.1 Construction and Initialization

OETrans()
OETrans(const OETransBase *)
OETrans(const OETransBase &)
OETrans(const OETrans&)
void Clear()

The OETrans container can be constructed with no OETransBase objects or can be copy constructed from and existing OETransBase or OETrans.

The Clear function resets the OETrans to the same state it was in after default construction.

8.43.2 Adding Transformations

void PushFront(const OETransBase &t)
void PushBack(const OETransBase &t)

These functions copy a new molecular transformation into the container.

8.43.3 OETransBase Access

OEIterBase<OETransBase> *GetTransforms()

Generates an iterator over the OETransBases in the container.

8.43.4 Transform

template<class C, unsigned int dim>
void Transform(OEConfBaseT<C,dim> *) const

template<class C, unsigned int dim>
void Transform(C *coords, unsigned int rows) const

These template functions call the underlying template function in each of the OETransBase objects in the OETrans container.

				OEChem - API Manual

				OEChem - API Manual