Template Function gamer::gridSAS

Function Documentation

template<typename Iterator>
void gamer::gridSAS(const Iterator begin, const Iterator end, const Vector3i &dim, float *dataset)

Compute the grid based Solvent Accessible Area.

Assumes that the domain is in the {+,+,+} octant.

  • begin[in] Iterator to first atom

  • end[in] Just past the end iterator

  • dim[in] Dimension of the dataset

  • dataset – Volume of densities

Template Parameters

Iterator – Typename of the iterator