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PCMSolver / pcmsolver

An API for the Polarizable Continuum Model
http://pcmsolver.readthedocs.io/
GNU Lesser General Public License v3.0
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Membrane profiles with diffuse Green's functions #124

Open robertodr opened 6 years ago

robertodr commented 6 years ago

The upcoming PR #109 does the numerical integration in logarithmic scale. This requires a step size dependent on the width of the profile and the distance of it from the origin (center of the sphere). This requires some thinking to do it correctly, since a membrane has two width parameters.

The following lines of code should be reintroduced in SphericalDiffuse.hpp to re-enable the use of membrane profiles from the constructor:

  template <typename U = ProfilePolicy,
            typename = typename pcm::enable_if<
!pcm::is_same<U, dielectric_profile::MembraneTanh>::value>::type>

and the complementary SFINAE check:

  template <typename U = ProfilePolicy,
            typename = typename pcm::enable_if<
pcm::is_same<U, dielectric_profile::MembraneTanh>::value>::type>