triforce-lib  1.0
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triforce-lib Documentation

triforce is a library to integrate sufficiently smooth quantities over solvent accessible surfaces. In its current version the smooth quantity is assumed to be 1 at every point on the surface, reducing its capability to calculate solvent accessible surface areas of molecles. over solvent accessible surface areas. It is modularised into 2 main classes, the tesselation class and the integration class. The tessellation class takes a molecular structure and outputs a series of triangular shapes that can be read by the integrator to come up with areas and their derivatives.