************************************************************************* *** ANATOLIA-X based on V1.2 *** *** Program for total lineshape analysis *** *** of NMR spectra *** ************************************************************************* *** (C) 2025 Dmitry Cheshkov, Dmitry Sinitsyn, *** *** Kirill Sheberstov *** *** Distributed under GNU GPL v3.0 License *** ************************************************************************* *** dcheshkov@gmail.com *** *** http://anatolia.nmrclub.ru *** *** https://github.com/dcheshkov/ANATOLIA *** ************************************************************************* ANATOLIA-X derived from ANATOLIA V1.2 code. The spectrum calculation module uses the weak-coupling (X) approximation. The algorithm automatically detects strongly coupled spin groups based on the criterion |deltaResFreq/J| < 10 and performs explicit strong-coupling treatment within these spin groups. When specifying a spin system in input files, strongly coupled spins must be listed sequentially. For convenience and correct detection, it is recommended to specify the spin system by listing spins in order of their resonant frequencies (ascending or descending), ensuring that strongly coupled spins appear consecutively. No changes were made to the format of input files. Working with Bruker NMR format (dataset) only. Versions for ALL platforms compiled and linked in 'static' mode, so they are distributed as single executable files. All source code currently located in single c++ file 'anatolia_x.cpp'. For matrix diagonalization it utilizes procedures from GNU scientific library (https://www.gnu.org/software/gsl/). Powell's BOBYQA algoritm used for multidimensional function minimization. ANATOLIA reads the input files from current directory, when called without arguments, or can take path to working directory as command line argument.