SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Grid flood fill #78

Closed SimonEnsemble closed 5 years ago

SimonEnsemble commented 5 years ago

@Surluson here is my implementation of the flood fill algo, segmentation, and blocking of inaccessible pockets. some tests were added to grid_tests.jl and henry_tests.jl

coveralls commented 5 years ago

Pull Request Test Coverage Report for Build 210


Changes Missing Coverage Covered Lines Changed/Added Lines %
src/Grid.jl 80 84 95.24%
<!-- Total: 81 85 95.29% -->
Files with Coverage Reduction New Missed Lines %
src/Grid.jl 7 91.37%
<!-- Total: 7 -->
Totals Coverage Status
Change from base Build 187: 0.2%
Covered Lines: 832
Relevant Lines: 950

💛 - Coveralls
SimonEnsemble commented 5 years ago

thanks @Surluson. fixed. the default value for energy_tol is sort of subjective and depends on how rigorously you want to exclude MOFs that have some sort of diffusion limitation. I think 10 kT is a good default for the energy that is considered a barrier. e.g. 15 kT was used here, but there is not a rigorous justification of it to my knowledge.