Program to find the most probable molecule given diffraction data, especially diffuse diffraction

Relies on openbabel

Wolfgang Brehm CFEL @ DESY

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
CMakeLists.txt		CMakeLists.txt
README.md		README.md
atomic_electron_density.hpp		atomic_electron_density.hpp
atomic_radii_mathematica		atomic_radii_mathematica
coefficients		coefficients
coefficients_normalized		coefficients_normalized
diffraction_table2		diffraction_table2
discrete_gaussian_lut.hpp		discrete_gaussian_lut.hpp
element_diffraction_table		element_diffraction_table
gnuplot_fit_diffraction.gp		gnuplot_fit_diffraction.gp
probability.cpp		probability.cpp
reciprocalspace_target_function.hpp		reciprocalspace_target_function.hpp
refine_molecule.cpp		refine_molecule.cpp
simulate_fixedsize.cpp		simulate_fixedsize.cpp

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