Metadata-Version: 1.0
Name: pysingfel
Version: 0.1.1
Summary: Python version of singfel.
Home-page: https://github.com/Haoyuan-Li-93/pysingfel.git
Author: Haoyuan Li
Author-email: hyli16@stanford.edu
License: UNKNOWN
Description-Content-Type: UNKNOWN
Description: =========
        pysingfel
        =========
        
        Python version of `singfel <https://github.com/eucall-software/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 <https://numba.pydata.org/>`_ library.
        
        Usage
        =====
        
        1. **Integrated inside the** `simex_platform <https://github.com/eucall-software/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.
        
        
Platform: UNKNOWN
