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How to import HSExposure? #16

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autodataming opened this issue Sep 25, 2017 · 1 comment
Open

How to import HSExposure? #16

autodataming opened this issue Sep 25, 2017 · 1 comment

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@autodataming
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How to import HSExposure?

model = structure[0]
hse = HSExposure()

Calculate HSEalpha

exp_ca = hse.calc_hs_exposure(model, option='CA3')

Calculate HSEbeta

exp_cb=hse.calc_hs_exposure(model, option='CB')

Calculate classical coordination number

exp_fs = hse.calc_fs_exposure(model)

Print HSEalpha for a residue

print exp_ca[some_residue]

@nnj1
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nnj1 commented Sep 10, 2018

It seems likeHSExposure() is no longer an object, but rather a module comprised of 3 objects that fail to offer the same functionality as HSExposure()

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