On 05/18/2011 10:39 AM, Daniel Russel wrote:
On May 18, 2011, at 9:05 AM, Friedrich Foerster wrote:I remember painfully writing a test case for the em restraint and the derivatives when I implemented the em score. Is that test not functional anymore?They are still there, but I'm not sure if they pass. It also isn't clear to me what exactly they test as they use some modeller functionality that I am not familiar with to do the actual checking.
They use Modeller functionality that essentially does the same thing as IMP.test.TestCase.assertXYZDerivativesInTolerance() - i.e. it calculates the xyz derivatives numerically (basically by moving each atom a small amount along each axis and recalculating the score) and compares with the analytical values. In principle we could rework this test to no longer require Modeller. But I'd prefer to wait until it actually works before we do that. ;)
and for some reason the windows test run didn't terminate
The tests didn't complete because the IMP.rmf tests took several hours to run, leaving no time for the rest of the tests. Unit tests shouldn't take hours to run...
(The reason this only just started happening is that we didn't build IMP.rmf on Windows until yesterday, when I built the necessary HDF5 and Boost DLL dependencies.)
And the em tests have been failing in general for rather a while, and it is not something I've looked in to.
Just like Keren said, she broke the derivatives. That happened around October last year. Every now and again I mention it to Keren again and she says "yes, I will look at it". ;)
Ben
--
http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle