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.

  • [in] begin: Iterator to first atom

  • [in] end: Just past the end iterator

  • [in] dim: Dimension of the dataset

  • dataset: Volume of densities

Template Parameters
  • Iterator: Typename of the iterator