pysingfel

Python version of singfel, which is a C++ package calculating the propagation of the scattered light signal (including incoherent effects) to the detector plane.

Benchmark

	C++			pysingfel
No. of dp	100	200	400	100	200	400
Time (s)	72.514	143.179	283.113	75.768	150.969	302.367
Ave time (s)	3.626	3.579	3.539	3.788	3.774	3.780

Here 'dp' means diffraction pattern. On average pysingfel is only about 5.3% slower than the C++ version, thanks for the just-in-time optimization provided by Numba library.

Usage

1. Integrated inside the simex_platform. A python script named radiationDamageMPI has the same interface as the excutive radiationDamageMPI in the C++ version and could be used in the same way. Therefore simex_platform doesn't need to change.
2. Calculate diffraction patterns directly from Protein Data Bank (.pdb) file. See test_particle.test_calFromPDB() for more infomation.