LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
examples/adp_example/.run_ala2_metad_sigma0.3_height1.2_pace500.xtc_offsets.lock
examples/adp_example/.run_ala2_metad_sigma0.3_height1.2_pace500.xtc_offsets.npz
examples/adp_example/.run_ala2_metad_sigma0.3_height1.2_pace500_bf10.xtc_offsets.lock
examples/adp_example/.run_ala2_metad_sigma0.3_height1.2_pace500_bf10.xtc_offsets.npz
examples/adp_example/cluster_adp_metaD_weights.ipynb
examples/adp_example/metaD_frame_weights_ll_cv_5atoms.dat
examples/adp_example/metaD_frame_weights_ll_train_5atoms.dat
examples/adp_example/run_ala2_metad_sigma0.3_height1.2_pace500.colvars.dat
examples/adp_example/run_ala2_metad_sigma0.3_height1.2_pace500.gro
examples/adp_example/run_ala2_metad_sigma0.3_height1.2_pace500.xtc
examples/adp_example/sgmm_2clusters_metaD_weights_5atoms.obj
examples/adp_example/sgmm_3clusters_metaD_weights_5atoms.obj
examples/adp_example/sgmm_3clusters_uniform_weights_5atoms.obj
examples/adp_example/sgmm_4clusters_metaD_weights_5atoms.obj
examples/adp_example/uniform_frame_weights_ll_cv_5atoms.dat
examples/adp_example/uniform_frame_weights_ll_train_5atoms.dat
examples/adp_example/.ipynb_checkpoints/cluster_adp_metaD_weights-checkpoint.ipynb
examples/adp_example/.ipynb_checkpoints/cluster_adp_metaD_weights_poisson-checkpoint.ipynb
examples/alignment/align_beaded_helix.ipynb
examples/alignment/.ipynb_checkpoints/align_beaded_helix-checkpoint.ipynb
examples/beaded_helix_example/cluster_beaded_helix.ipynb
examples/beaded_helix_example/cluster_beaded_helix_frame_weights.ipynb
examples/beaded_helix_example/enm_frame_weights_ll_cv.dat
examples/beaded_helix_example/enm_frame_weights_ll_train.dat
examples/beaded_helix_example/enm_weights.dat
examples/beaded_helix_example/helix_folding_eps6.0.dcd
examples/beaded_helix_example/helix_template.pdb
examples/beaded_helix_example/predict_1_5.dat
examples/beaded_helix_example/random_frame_weights_ll_cv.dat
examples/beaded_helix_example/random_frame_weights_ll_train.dat
examples/beaded_helix_example/train_1_5.dat
examples/beaded_helix_example/uniform_frame_weights_ll_cv.dat
examples/beaded_helix_example/uniform_frame_weights_ll_train.dat
examples/beaded_helix_example/weighted_predict_2_7.dat
examples/beaded_helix_example/weighted_train_2_7.dat
examples/beaded_helix_example/.ipynb_checkpoints/cluster_beaded_helix-checkpoint.ipynb
examples/beaded_helix_example/.ipynb_checkpoints/cluster_beaded_helix_cpu-checkpoint.ipynb
examples/beaded_helix_example/.ipynb_checkpoints/cluster_beaded_helix_frame_weights-checkpoint.ipynb
examples/beaded_helix_example/run_files/helix_report.plumed.dat
examples/beaded_helix_example/run_files/run_helix_clustering_example.sh
examples/beaded_helix_example/run_files/run_helix_plumed.lmp
examples/beaded_helix_example/run_files/trajectory_polymer_unique_eps6.0_1.lammpsdata
src/shapeGMMTorch/__init__.py
src/shapeGMMTorch/align.py
src/shapeGMMTorch/align_in_place.py
src/shapeGMMTorch/core.py
src/shapeGMMTorch/generation.py
src/shapeGMMTorch/version.py
src/shapeGMMTorch.egg-info/PKG-INFO
src/shapeGMMTorch.egg-info/SOURCES.txt
src/shapeGMMTorch.egg-info/dependency_links.txt
src/shapeGMMTorch.egg-info/requires.txt
src/shapeGMMTorch.egg-info/top_level.txt
src/shapeGMMTorch/.ipynb_checkpoints/align_in_place-checkpoint.py
src/shapeGMMTorch/em/__init__.py
src/shapeGMMTorch/em/kronecker.py
src/shapeGMMTorch/em/uniform.py
src/shapeGMMTorch/utils/__init__.py
src/shapeGMMTorch/utils/io.py
src/shapeGMMTorch/utils/plotting.py
src/shapeGMMTorch/utils/similarity.py
tests/test_align.py
tests/test_align_in_place.py
tests/test_core_float32.py
tests/test_core_float64.py
tests/test_generation.py
tests/test_io.py
tests/test_kronecker.py
tests/test_similarity.py
tests/test_uniform.py
tests/test_version.py