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A-optimal for networks of only relative differences

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@forcefield forcefield released this 30 Sep 17:59
· 2 commits to master since this release

In this release, I have implemented support for A-optimal in networks where only relative measurements are taken (i.e., only s_{ij} for i!=j are provided). For example, in binding free energy calculations, the users can now construct A-optimal network with only relative binding free energy calculations. To do so, you can simply set the diagonal elements s_{ii} to numpy.inf.

A significant API change is in diffnet.covariance(). It now takes the inverse of pairwise variances as inputs. To update your code, please change

covariance( s, n)

to

covariance( cvxopt.div( n, s**2)).