At the IUCr Congress 2011 in Madrid there will again be a Software Fayre, where authors of academic and/or open-source software can present their new developments. The Software Fayre will be held from Tuesday, 23-8-2011 until Sunday, 28-8-2011. The presentations … Continue reading →

Let define a 3D-grid, the pixels are not necessarily cubic. This grid contains the electron density resulting from a fourier transform. On pixel define a basis A(a1,a2,a3) of the grid. the length of the grid cover the unit cell in … Continue reading →

I have written a few routines in fortran, optimisation is not really necessary but it always nice to have something running fast. Finding bottlenecks in the execution of your favorite home made software can be tricky. The routine I wanted … Continue reading →