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[ Quellcode: cctbx  ]

Paket: python3-cctbx (2022.9+ds2+~3.11.2+ds1-6 und andere)

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Python Toolbox for crystallography

Computational Crystallography Toolbox contains following modules: 

   - annlib_adaptbx:
   - boost_adaptbx: wrappers for Boost functionality in CCTBX
   - cbflib_adaptbx:
   - ccp4io_adaptbx:
   - cctbx: Libraries for general crystallographic applications,
            useful for both small-molecule and macro-molecular
            crystallography.
   - cma_es:
   - crys3d: Modules for the display of molecules, electron density,
             and reciprocal space data.
   - dxtbx: The Diffraction Image Toolbox, a library for handling
            X-ray detector data of arbitrary complexity from a variety
            of standard formats.
   - fable: Fortran EMulation library  for porting Fortran77 to C++.
   - gltbx: Python bindings for OpenGL
   - iotbx: Working with common crystallographic file formats.
   - libtbx: The build system common to all other modules. This includes
             a very thin wrapper around the SCons software construction tool.
             It also contains many useful frameworks and utilities to simplify
             application development, including tools for regression testing,
             parallelization across multiprocessor systems and managed clusters,
             and a flexible, modular configuration syntax called PHIL
             (Python Hierarchial Interface Language) used throughout the CCTBX.
   - mmtbx: Functionality specific to macromolecular crystallography.
            This includes all of the machinery required for setup of
            geometry restraints, bulk solvent correction and scaling,
            analysis of macromolecular diffraction data, calculation of
            weighted map coefficients, and most of the methods implemented
            in phenix.refine. The majority of infrastructure for the MolProbity
            validation server (and Phenix equivalent) is also located here.
   - omptbx: OpenMP interface.
   - rstbx: A reciprocal space toolbox to autoindex small molecule Bragg
            diffraction, given the reciprocal space vectors.
   - scitbx: General scientific calculations. his includes a family of
     high-level C++ array types, a fast Fourier transform library,
     and a C++ port of the popular L-BFGS quasi-Newton minimizer.
   - smtbx: Small-Molecule crystallography.
   - spotfinder:
   - tbxx:
   - wxtbx: wxPython controls used in the Phenix GUI and various
       utilities

This package provide a selected collection of python modules from the cctbx project.

Markierungen: Feld: Physik, Implementiert in: Python, Rolle: role::program, science::calculation, Wissenschaft: Plotten, science::visualisation, use::analysing, Zweck: Berechnen, Daten-Visualisierung

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