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NMR total lineshape analysis program
djeanner/ANATOLIA
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Readme modified by Damien Jeannerat Program for automated NMR spectra total lineshape analysis. MRC... Working with Bruker NMR format (dataset) only. Can be run in standalone mode or via AU programm 'anatolia' from Bruker TopSpin. When using with TopSpin it should be located in TopSpinHome/prog/anatolia directory. All source code are currently located in a single c++ file 'anatolia.cpp'. For matrix diagonalization and multidimentional function minimization it utilizes procedures from GNU scientific library (https://www.gnu.org/software/gsl/). Versions for ALL platforms compiled and linked in 'static' mode, so they are a distributed as single executable files. For use with topspin, see the SourceCode/TopspinAU To run test examples, on a mac, type: cd Examples/ODCB ../../ANATOLIA_V1.0/MacOsX_x64/ANATOLIA cd ../.. cd Examples/OBCD ../../ANATOLIA_V1.0/MacOsX_x64/ANATOLIA cd ../.. To recompile from source file: cd ANATOLIA_V1.0/SourceCode g++ -std=c++11 anatolia.cpp -lgsl -lgslcblas -o ANATOLIA For use with topspin: First create the host folder: mkdir -p /opt/topspin3.2/prog/anatolia/ copy the compile binary to your topspin directory (depend on the version). typically in: /opt/topspin3.2/prog/anatolia/ANATOLIA Open topspin Have an active spectrum on the screen Type “edau anatolia” Copy/paste the content of the file /ANATOLIA_V1.0/TopSpinAU/anatolia in the editor window. Click compile. Make sure a Input_Data.txt file is located in the /pdata/ folder and click “Execute”.
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NMR total lineshape analysis program
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