├── LICENSE-2.0.txt ├── README.md ├── src ├── lib │ ├── array3d.h │ ├── atom.h │ ├── atom_base.h │ ├── atom_constants.h │ ├── atom_type.h │ ├── bfgs.h │ ├── brick.h │ ├── cache.cpp │ ├── cache.h │ ├── common.h │ ├── conf.h │ ├── convert_substring.h │ ├── coords.cpp │ ├── coords.h │ ├── curl.h │ ├── current_weights.cpp │ ├── current_weights.h │ ├── everything.cpp │ ├── everything.h │ ├── file.h │ ├── grid.cpp │ ├── grid.h │ ├── grid_dim.h │ ├── igrid.h │ ├── incrementable.h │ ├── int_pow.h │ ├── macros.h │ ├── manifold.cpp │ ├── manifold.h │ ├── matrix.h │ ├── model.cpp │ ├── model.h │ ├── monte_carlo.cpp │ ├── monte_carlo.h │ ├── mutate.cpp │ ├── mutate.h │ ├── my_pid.cpp │ ├── my_pid.h │ ├── naive_non_cache.cpp │ ├── naive_non_cache.h │ ├── non_cache.cpp │ ├── non_cache.h │ ├── parallel.h │ ├── parallel_mc.cpp │ ├── parallel_mc.h │ ├── parallel_progress.cpp │ ├── parallel_progress.h │ ├── parse_error.h │ ├── parse_pdbqt.cpp │ ├── parse_pdbqt.h │ ├── pdb.cpp │ ├── pdb.h │ ├── precalculate.h │ ├── quasi_newton.cpp │ ├── quasi_newton.h │ ├── quaternion.cpp │ ├── quaternion.h │ ├── random.cpp │ ├── random.h │ ├── recent_history.h │ ├── scoring_function.h │ ├── ssd.cpp │ ├── ssd.h │ ├── statistics.h │ ├── szv_grid.cpp │ ├── szv_grid.h │ ├── tee.h │ ├── terms.cpp │ ├── terms.h │ ├── tree.h │ ├── triangular_matrix_index.h │ ├── weighted_terms.cpp │ └── weighted_terms.h ├── main │ └── main.cpp └── split │ └── split.cpp └── test ├── 1a42 ├── 1a42_lig_nh.pdbqt ├── 1a42_ligand.mol2 ├── 1a42_ligand_fix.mol2 ├── 1a42_prot_nh.pdbqt ├── 1a42_prot_nh_prep.pdbqt ├── 1a42_protein.pdb ├── 1a42_protein_proc0.pdb ├── 1a42_protein_proc3.pdb ├── 1a42_protein_proc_se.pdb └── score.txt ├── score.txt ├── test_linux.sh └── test_mac.sh /LICENSE-2.0.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/chengwang88/vina4dv/HEAD/LICENSE-2.0.txt 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