Implemented the surface area calculation. Surface areas for individual cavities as well as the whole structure can now be calculated and are displayed in the UI.
Notes:
Currently, the surface areas overestimate the analytical value, at least when testing a single spherical atom (r=1.2, r=2.4). This may be adjusted by changing the weights for surface configurations found in the LUT definition in space.cpp
The number of outputs has reached a point where the simple text output box is insufficient for clear data display. It may make sense to rethink the output panel. One way to handle this is to display the cavity information as a table
The surface calculation has not been optimised in favour of implementing all features and producing a minimum viable product. There are sure to be ways to accelerate the algorithm
Implemented the surface area calculation. Surface areas for individual cavities as well as the whole structure can now be calculated and are displayed in the UI.
Notes: