pymolar 0.8.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- pymolar-0.8.0/Cargo.lock +3077 -0
- pymolar-0.8.0/Cargo.toml +27 -0
- pymolar-0.8.0/PKG-INFO +17 -0
- pymolar-0.8.0/molar/Cargo.toml +63 -0
- pymolar-0.8.0/molar/README.md +292 -0
- pymolar-0.8.0/molar/benches/comparison_large.rs +64 -0
- pymolar-0.8.0/molar/benches/comparison_small.rs +61 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/cpptraj/align.in +5 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/cpptraj/trjconv.in +6 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/cpptraj/within.in +5 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/gromacs/gmx_bench.py +26 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/mdanalysis/mda_bench_large.py +59 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/mdanalysis/mda_bench_small.py +58 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/mdanalysis/within_size_bench.py +40 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/mdtraj/mdtraj_bench.py +33 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/pteros/pteros_bench_large.py +54 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/pteros/pteros_bench_small.py +51 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/pteros/within_size_bench.py +42 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/vmd/benchmark_large.tcl +119 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/vmd/benchmark_small.tcl +111 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/vmd/bigdcd.tcl +129 -0
- pymolar-0.8.0/molar/benches/comparison_with_other_libs/vmd/within_size_bench.tcl +47 -0
- pymolar-0.8.0/molar/benches/fit_benchmark.rs +50 -0
- pymolar-0.8.0/molar/benches/within_size_bench.rs +50 -0
- pymolar-0.8.0/molar/build.rs +15 -0
- pymolar-0.8.0/molar/src/core/atom.rs +121 -0
- pymolar-0.8.0/molar/src/core/measure.rs +587 -0
- pymolar-0.8.0/molar/src/core/modify.rs +132 -0
- pymolar-0.8.0/molar/src/core/particle.rs +25 -0
- pymolar-0.8.0/molar/src/core/periodic_box.rs +295 -0
- pymolar-0.8.0/molar/src/core/periodic_table.rs +86 -0
- pymolar-0.8.0/molar/src/core/providers.rs +168 -0
- pymolar-0.8.0/molar/src/core/selection/holder.rs +106 -0
- pymolar-0.8.0/molar/src/core/selection/kinds.rs +61 -0
- pymolar-0.8.0/molar/src/core/selection/sel.rs +1013 -0
- pymolar-0.8.0/molar/src/core/selection/sel_split.rs +172 -0
- pymolar-0.8.0/molar/src/core/selection/source.rs +476 -0
- pymolar-0.8.0/molar/src/core/selection/utils.rs +308 -0
- pymolar-0.8.0/molar/src/core/selection.rs +391 -0
- pymolar-0.8.0/molar/src/core/selection_parser/ast.rs +1131 -0
- pymolar-0.8.0/molar/src/core/selection_parser/grammar.rs +362 -0
- pymolar-0.8.0/molar/src/core/selection_parser.rs +163 -0
- pymolar-0.8.0/molar/src/core/state.rs +191 -0
- pymolar-0.8.0/molar/src/core/topology.rs +241 -0
- pymolar-0.8.0/molar/src/core.rs +53 -0
- pymolar-0.8.0/molar/src/distance_search.rs +1012 -0
- pymolar-0.8.0/molar/src/io/gro_handler.rs +234 -0
- pymolar-0.8.0/molar/src/io/itp_handler.rs +121 -0
- pymolar-0.8.0/molar/src/io/tpr_handler.rs +232 -0
- pymolar-0.8.0/molar/src/io/vmd_molfile_handler.rs +401 -0
- pymolar-0.8.0/molar/src/io/xtc_handler.rs +376 -0
- pymolar-0.8.0/molar/src/io.rs +793 -0
- pymolar-0.8.0/molar/src/lib.rs +38 -0
- pymolar-0.8.0/molar/src/voronoi_cell.rs +279 -0
- pymolar-0.8.0/molar/tests/POPE.itp +1191 -0
- pymolar-0.8.0/molar/tests/generated_pteros_tests.in +43 -0
- pymolar-0.8.0/molar/tests/generated_selection_tests.in +41 -0
- pymolar-0.8.0/molar/tests/get_selection_tests.tcl +36 -0
- pymolar-0.8.0/molar/tests/get_tests_pteros.py +34 -0
- pymolar-0.8.0/molar/tests/paper_benchmarks.rs +78 -0
- pymolar-0.8.0/molar/tests/search.py +6 -0
- pymolar-0.8.0/molar/tests/topol.tpr +0 -0
- pymolar-0.8.0/molar/tests/unwrap.py +6 -0
- pymolar-0.8.0/molar_gromacs/Cargo.toml +22 -0
- pymolar-0.8.0/molar_gromacs/README.md +1 -0
- pymolar-0.8.0/molar_gromacs/build.rs +77 -0
- pymolar-0.8.0/molar_gromacs/gromacs/wrapper.cpp +37 -0
- pymolar-0.8.0/molar_gromacs/gromacs/wrapper.hpp +26 -0
- pymolar-0.8.0/molar_gromacs/src/gromacs_bindings.rs +760 -0
- pymolar-0.8.0/molar_gromacs/src/lib.rs +11 -0
- pymolar-0.8.0/molar_molfile/Cargo.toml +17 -0
- pymolar-0.8.0/molar_molfile/README.md +1 -0
- pymolar-0.8.0/molar_molfile/build.rs +24 -0
- pymolar-0.8.0/molar_molfile/molfile/bindings.h +8 -0
- pymolar-0.8.0/molar_molfile/molfile/dcdplugin.c +1270 -0
- pymolar-0.8.0/molar_molfile/molfile/endianswap.h +173 -0
- pymolar-0.8.0/molar_molfile/molfile/fastio.h +613 -0
- pymolar-0.8.0/molar_molfile/molfile/largefiles.h +36 -0
- pymolar-0.8.0/molar_molfile/molfile/molfile_plugin.h +990 -0
- pymolar-0.8.0/molar_molfile/molfile/pdbplugin.c +614 -0
- pymolar-0.8.0/molar_molfile/molfile/periodic_table.h +205 -0
- pymolar-0.8.0/molar_molfile/molfile/readpdb.h +403 -0
- pymolar-0.8.0/molar_molfile/molfile/register_plugins.c +34 -0
- pymolar-0.8.0/molar_molfile/molfile/tngplugin.cpp +629 -0
- pymolar-0.8.0/molar_molfile/molfile/vmdplugin.h +155 -0
- pymolar-0.8.0/molar_molfile/molfile/xyzplugin.c +321 -0
- pymolar-0.8.0/molar_molfile/src/lib.rs +9 -0
- pymolar-0.8.0/molar_molfile/src/molfile_bindings.rs +700 -0
- pymolar-0.8.0/molar_powersasa/Cargo.toml +18 -0
- pymolar-0.8.0/molar_powersasa/README.md +1 -0
- pymolar-0.8.0/molar_powersasa/build.rs +31 -0
- pymolar-0.8.0/molar_powersasa/powersasa/LICENSE +28 -0
- pymolar-0.8.0/molar_powersasa/powersasa/power_diagram.h +1842 -0
- pymolar-0.8.0/molar_powersasa/powersasa/power_sasa.h +991 -0
- pymolar-0.8.0/molar_powersasa/powersasa/wrapper.cpp +78 -0
- pymolar-0.8.0/molar_powersasa/powersasa/wrapper.h +12 -0
- pymolar-0.8.0/molar_powersasa/src/lib.rs +80 -0
- pymolar-0.8.0/molar_powersasa/src/powersasa_bindings.rs +26 -0
- pymolar-0.8.0/molar_python/.cargo/config.toml +11 -0
- pymolar-0.8.0/molar_python/.gitignore +72 -0
- pymolar-0.8.0/molar_python/Cargo.toml +29 -0
- pymolar-0.8.0/molar_python/README.md +1 -0
- pymolar-0.8.0/molar_python/python/molar/__init__.py +134 -0
- pymolar-0.8.0/molar_python/python/molar/molar.pyi +95 -0
- pymolar-0.8.0/molar_python/python/molar/py.typed +0 -0
- pymolar-0.8.0/molar_python/src/atom.rs +135 -0
- pymolar-0.8.0/molar_python/src/lib.rs +648 -0
- pymolar-0.8.0/molar_python/src/particle.rs +205 -0
- pymolar-0.8.0/molar_python/src/periodic_box.rs +153 -0
- pymolar-0.8.0/molar_python/src/test.py +95 -0
- pymolar-0.8.0/molar_python/src/utils.rs +72 -0
- pymolar-0.8.0/molar_xdrfile/Cargo.toml +17 -0
- pymolar-0.8.0/molar_xdrfile/README.md +1 -0
- pymolar-0.8.0/molar_xdrfile/build.rs +12 -0
- pymolar-0.8.0/molar_xdrfile/src/lib.rs +8 -0
- pymolar-0.8.0/molar_xdrfile/src/xdrfile_bindings.rs +388 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/README +25 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/bindings.h +5 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/ms_stdint.h +259 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/trr_header.h +38 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdr_seek.c +55 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdr_seek.h +25 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdr_utils.c +642 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdr_utils.h +16 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdrfile.c +2634 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdrfile.h +632 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdrfile_trr.c +533 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdrfile_trr.h +61 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdrfile_xtc.c +164 -0
- pymolar-0.8.0/molar_xdrfile/xdrfile/xdrfile_xtc.h +61 -0
- pymolar-0.8.0/pyproject.toml +19 -0
- pymolar-0.8.0/python/molar/__init__.py +134 -0
- pymolar-0.8.0/python/molar/molar.pyi +95 -0
- pymolar-0.8.0/python/molar/py.typed +0 -0
pymolar-0.8.0/Cargo.lock
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dependencies = [
|
|
3075
|
+
"cc",
|
|
3076
|
+
"pkg-config",
|
|
3077
|
+
]
|