Make ExpfitTest.EffnERREST well defined
authorAndrey Alekseenko <al42and@gmail.com>
Thu, 1 Jul 2021 10:39:50 +0000 (13:39 +0300)
committerArtem Zhmurov <zhmurov@gmail.com>
Tue, 17 Aug 2021 12:18:32 +0000 (12:18 +0000)
commitf3adc2fabe650b77fccf2a35c36671900c341eb3
tree9b31a9cbe3ed519d3b7ca8d0eb910908eec017cf
parent1ba341e0abf6ffeaa7fadc709bd6ed87d8adc0d4
Make ExpfitTest.EffnERREST well defined

The original test was poorly constructed, and the τ₂ fitting parameter
was not defined for the test data: with α = 1, it could take any value
and the function would fit just the same.

Here, we replace the test data with the one where 0<α<1, and thus both
τ₁ and τ₂ are well-defined.

Also updated the documentation to reflect the actual function used in
the code: it was missing a prefactor of 2.

Closes #3955
docs/reference-manual/analysis/curve-fitting.rst
src/gromacs/correlationfunctions/tests/refdata/ExpfitTest_EffnERREST.xml
src/gromacs/correlationfunctions/tests/testERREST.xvg