CHANGELOG
CMakeLists.txt
INSTALL
LICENCE
MANIFEST.in
Makefile
README
TODO.md
setup.py
.github/workflows/build_wheels.yml
CMakeStuff/doxyfile.in
CMakeStuff/isospec_logo2_high.svg.in
CMakeStuff/isospec_logo2_long.svg.in
CMakeStuff/outputColors.cmake
CMakeStuff/systemUname.cmake
CMakeStuff/modules/FindIsoSpec++.cmake
CMakeStuff/modules/IsoSpec++Config.cmake.in
CMakeStuff/modules/pkgconfig/libisospec++.pc.in
CMakeStuff/toolchains/apple-macport-toolchain.cmake
CMakeStuff/toolchains/mxe-toolchain.cmake
CMakeStuff/toolchains/unix-toolchain.cmake
CMakeStuff/toolchains/win10-mingw64-toolchain.cmake
Examples/CMakeLists.txt
Examples/C++/COMPILING
Examples/C++/radiolabelling.cpp
Examples/C++/water.cpp
Examples/Python/custom_elements.py
Examples/Python/fasta.py
Examples/Python/radiolabelling.py
Examples/Python/water.py
Examples/R/radiolabelling.R
Examples/R/water.R
IsoSpec++/CMakeLists.txt
IsoSpec++/CPPLINT.cfg
IsoSpec++/IsoSpecConfig.cmake.in
IsoSpec++/Makefile
IsoSpec++/allocator.cpp
IsoSpec++/allocator.h
IsoSpec++/btrd.h
IsoSpec++/conf.h
IsoSpec++/cwrapper.cpp
IsoSpec++/cwrapper.h
IsoSpec++/dirtyAllocator.cpp
IsoSpec++/dirtyAllocator.h
IsoSpec++/element_tables.cpp
IsoSpec++/element_tables.h
IsoSpec++/fasta.cpp
IsoSpec++/fasta.h
IsoSpec++/fixedEnvelopes.cpp
IsoSpec++/fixedEnvelopes.h
IsoSpec++/isoMath.cpp
IsoSpec++/isoMath.h
IsoSpec++/isoSpec++.cpp
IsoSpec++/isoSpec++.h
IsoSpec++/marginalTrek++.cpp
IsoSpec++/marginalTrek++.h
IsoSpec++/misc.cpp
IsoSpec++/misc.h
IsoSpec++/mman.cpp
IsoSpec++/mman.h
IsoSpec++/operators.cpp
IsoSpec++/operators.h
IsoSpec++/platform.h
IsoSpec++/platform_incl.h
IsoSpec++/pod_vector.h
IsoSpec++/python-build.cpp
IsoSpec++/summator.h
IsoSpec++/test.cpp
IsoSpec++/unity-build.cpp
IsoSpecPy/Advanced.py
IsoSpecPy/Distributions.py
IsoSpecPy/Formulas.py
IsoSpecPy/IsoSpecPy.py
IsoSpecPy/IsoSpecPyOld.py
IsoSpecPy/PeriodicTbl.py
IsoSpecPy/__init__.py
IsoSpecPy/approximations.py
IsoSpecPy/confs_passthrough.py
IsoSpecPy/isoFFI.py
IsoSpecPy.egg-info/PKG-INFO
IsoSpecPy.egg-info/SOURCES.txt
IsoSpecPy.egg-info/dependency_links.txt
IsoSpecPy.egg-info/not-zip-safe
IsoSpecPy.egg-info/requires.txt
IsoSpecPy.egg-info/top_level.txt
IsoSpecR/.Rbuildignore
IsoSpecR/DESCRIPTION
IsoSpecR/LICENCE
IsoSpecR/NAMESPACE
IsoSpecR/R/IsoSpecR.R
IsoSpecR/R/RcppExports.R
IsoSpecR/R/add_custom_isotopes.R
IsoSpecR/R/data_description.R
IsoSpecR/R/sysdata.rda
IsoSpecR/data/isotopicData.rda
IsoSpecR/inst/CITATION
IsoSpecR/man/IsoSpecify.Rd
IsoSpecR/man/custom_isotopes_example.Rd
IsoSpecR/man/isotopicData.Rd
IsoSpecR/src/IsoSpecR_init.c
IsoSpecR/src/RcppExports.cpp
IsoSpecR/src/Rinterface.cpp
IsoSpecR/src/allocator.cpp
IsoSpecR/src/allocator.h
IsoSpecR/src/btrd.h
IsoSpecR/src/conf.h
IsoSpecR/src/cwrapper.cpp
IsoSpecR/src/cwrapper.h
IsoSpecR/src/dirtyAllocator.cpp
IsoSpecR/src/dirtyAllocator.h
IsoSpecR/src/element_tables.cpp
IsoSpecR/src/element_tables.h
IsoSpecR/src/fasta.cpp
IsoSpecR/src/fasta.h
IsoSpecR/src/fixedEnvelopes.cpp
IsoSpecR/src/fixedEnvelopes.h
IsoSpecR/src/isoMath.cpp
IsoSpecR/src/isoMath.h
IsoSpecR/src/isoSpec++.cpp
IsoSpecR/src/isoSpec++.h
IsoSpecR/src/marginalTrek++.cpp
IsoSpecR/src/marginalTrek++.h
IsoSpecR/src/misc.cpp
IsoSpecR/src/misc.h
IsoSpecR/src/mman.cpp
IsoSpecR/src/mman.h
IsoSpecR/src/operators.cpp
IsoSpecR/src/operators.h
IsoSpecR/src/platform.h
IsoSpecR/src/platform_incl.h
IsoSpecR/src/pod_vector.h
IsoSpecR/src/summator.h
IsoSpecR/src/unity-build.cpp
IsoSpecR/tests/testthat.R
IsoSpecR/tests/testthat/envipat.Rd
IsoSpecR/tests/testthat/test-numerical-stability.R
debian/changelog
debian/control
debian/copyright
debian/doxyfile
debian/libisospec++-dev.install
debian/libisospec++-dev.links
debian/libisospec++-dev.manpages
debian/libisospec++-doc.doc-base
debian/libisospec++-doc.install
debian/libisospec++2.install
debian/libisospec++2.links
debian/repack.sh
debian/replace-mathjax-cloudflare-url-local-file.sh
debian/rules
debian/shlibs.local
debian/source_package_build.bash
debian/watch
debian/patches/0001-Ensure-the-header-files-are-found-in-the-system.patch
debian/patches/0002-Remove-the-mtune-native-march-native.patch
debian/patches/series
debian/source/format
debian/upstream/metadata
experiments/isobuild.py
experiments/log_vs_natural.cpp
experiments/abyss-wass-opt/distances.py
experiments/abyss-wass-opt/flows.py
experiments/abyss-wass-opt/gradients.py
experiments/abyss-wass-opt/parameters.py
experiments/abyss-wass-opt/test_spectra.py
experiments/threshold-search/exp1.cpp
man/CMakeLists.txt
man/doxyfile
man/logo2_high.pdf
man/logo2_long.pdf
man/images/isospec_logo2_high_versioned.png
man/images/isospec_logo2_high_versioned.svg
man/images/isospec_logo2_long_versioned.png
man/images/isospec_logo2_long_versioned.svg
man/images/logo2_high.pdf
man/images/logo2_long.pdf
tests/C/Makefile
tests/C/test_IsoOrderedGenerator.c
tests/C/test_IsoThresholdGenerator.c
tests/C/test_arrays.c
tests/C++/IsoThresholdGenerator.cpp
tests/C++/Makefile
tests/C++/element_zero.cpp
tests/C++/empty_iso.cpp
tests/C++/from_formula_layered.cpp
tests/C++/from_formula_layered_generator.cpp
tests/C++/from_formula_ordered.cpp
tests/C++/from_formula_stochastic.cpp
tests/C++/from_formula_threshold.cpp
tests/C++/from_formula_threshold_profile.cpp
tests/C++/from_formula_threshold_simple.cpp
tests/C++/layered-test.cpp
tests/C++/main_test.cpp
tests/C++/marginal-test.cpp
tests/C++/mass_range.cpp
tests/C++/nr_conf.cpp
tests/C++/tabulator_test.cpp
tests/C++/test_marginal_ordered.cpp
tests/C++/titin-test.cpp
tests/C++/wasserstein_matching.cpp
tests/Python/test_IsoSpecPy.py
tests/Python/test_all_configs_output.py
tests/Python/test_estimates.py
tests/Python/test_iface.py
tests/Python/test_mass_predict.py
tests/Python/test_sampling.py
tests/correctness/envipat_results.tar.xz
tests/correctness/molecules_2_cpp.R
tests/cppyy/cpt.py
tests/cppyy/overhead-cppyy.py
tests/cppyy/overhead.py
tests/cppyy/IsoSpecCppyy/__init__.py
tools/gen.py
tools/rcheck.sh