3.17.7 NewConf

Generates a new conformer in this OEMCMolBaseT.

virtual OEConfBaseT<C,dim>*  NewConf() = 0
virtual OEConfBaseT<C,dim>*  NewConf(const C *coords) = 0
virtual OEConfBaseT<C,dim>*  NewConf(const OEMolBase *) = 0
virtual OEConfBaseT<C,dim>*  NewConf(const OEConfBaseT<C,dim> *) = 0
virtual OEConfBaseT<C,dim>*  NewConf(const OEConfBaseT<C,dim> *,
                                     OETYPENAME std::vector<OETorsion> &t)=0
virtual OEConfBaseT<C,dim>*  NewConf(const OEConfBaseT<C,dim> *,
                                     const OETrans &) = 0

These functions generate a new conformer which is owned by the current OEMCMolBaseT. Each of the functions will return a pointer to the newly created conformer. The NewConf functions act as virtual constructors of the OEConfBaseT objects. NewConf() constructs a conformer with its default constructor. NewConf(const OEMolBase *) and NewConf(const OEConfBaseT<C,dim> *) copy construct a new conformer with the coordinates from the object passed into the function. The objects passed in must have the same graph as the current OEMCMolBaseT. NewConf(const C *coords) constructs a new conformer with the coordinates passed in as coords. The coords array is presumed to be of type float or double. The array must be of length GetMaxAtomIdx()*dim, and the coordinates for each atom in the new conformer should be the dim values in the array starting at coords[atom->GetIdx()].

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1