Python version of singfel, which is a C++ package calculating the propagation of the scattered light signal (including incoherent effects) to the detector plane.
| 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.
- 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.
- Calculate diffraction patterns directly from Protein Data Bank (.pdb) file. See test_particle.test_calFromPDB() for more infomation.