3.37.2 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 are the two primary member functions for manipulation of molecular coordinates. The first template function takes a OEMCMolBase or OEMol's conformer. This function will apply the transformation specified by the OETransBase object to the conformer which is passed to the function. Similarly, the secont function takes a pointer to a set of coordinates and an unsigned int which specifies the number of rows of coordinates to transform. This function presumes that coords is a pointer to an array of type C which is at least rows*dim long. Both functions modify the coordinates in place.

Even though the first function is a template function, it can be called without any explicit template arguments because the C and dim parameters are already specified by the conformer which is passed to the function. The second template function does not have the dim parameter specified in the function areguments, so it must be called with explicit function arguments trans.Transform<float,3>(coords,mol.GetMaxAtomIdx).

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1