Closed SimonEnsemble closed 6 years ago
atoms = Array{Symbol, 1}(n_atoms)
nearest_image!(dx::Array{Float64}, repfactors::Tuple{Int, Int, Int})
if a need arises later, but I think it will be faster if we don't have to pass in (1,1,1) every time we call it.I think even
function nearest_image!(dx::Array{Float64}, repfactors::Tuple{Int, Int, Int})
end
nearest_image!(dx::Array{Float64}) = nearest_image!(dx::Array{Float64}, (1,1,1))
will incur a performance penalty? Since we call it literally millions of times I figured we should take advantage of the simplification?
Ewald_test.jl
for timing) despite needing to constructPointCharges
from MOF atoms.:heavy_check_mark:
runtests.jl
pass :heavy_check_mark: timing inEwald_test.jl
6 ms for electrostatic_potential_energy call :heavy_check_mark: SBMOF-1 Xe adsorption GCMC tests pass :white_check_mark: CO2 adsorption tests in ZIF-71 pass at low pressure (still waiting for higher pressures).