Running: sbl-vorshell-bp-ABW-atomic.exe -f data/1vfb.pdb -P AB -P C -d results -v -o -l --is-tree --patch-viewer vmd Particle Annotator Statistics: Molecular Geometry Loader Statistics: Number of loaded PDB files: 1 Details for each file: -- file 1: -- -- Number of models: 1 -- -- Number of loaded atoms: 2779 -- -- Number of discarded waters: 0 -- -- Number of discarded hetatoms: 0 -- -- Number of discarded hydrogens: 677 -- -- Number of discarded atoms: 0 -- -- No alternate location -- -- Number of atoms with not null occupancy < 1: 0 -- -- Number of atoms with null occupancy: 0 Labels Loader Statistics: Attribution of labels: -- chains in partner A: A B -- chains in partner B: C Alpha Complex Statistics: Triangulation: -- number of finite simplices (from vertices to tetrahedra): 2779 21162 36685 18301 Alpha-complex: -- number of finite simplices (from vertices to tetrahedra): 2779 18725 30359 14405 -- Betti numbers (d=0, 1, 2): 1 7 14 -- Euler characteristic: 8 Structure Classifier Statistics: interface ABW : -- contacts (bicolor + mediated): 751 = 240 + 511 -- particles: (A) 155 / 1730 (B) 135 / 1001 (W) 39 / 48 Alpha Complex (loop over root partner labels) Running instance A Running instance B Statistics: Statistics for instance A Triangulation: -- number of finite simplices (from vertices to tetrahedra): 1730 13086 22639 11282 Alpha-complex: -- number of finite simplices (from vertices to tetrahedra): 1730 11475 18453 8702 -- Betti numbers (d=0, 1, 2): 1 3 8 -- Euler characteristic: 6 Statistics for instance B Triangulation: -- number of finite simplices (from vertices to tetrahedra): 1001 7476 12890 6414 Alpha-complex: -- number of finite simplices (from vertices to tetrahedra): 1001 6488 10339 4849 -- Betti numbers (d=0, 1, 2): 1 2 4 -- Euler characteristic: 3 Boundary of Partner (loop over alpha-complexes) Running instance A Running instance B Statistics: Statistics for instance A Number of items on the boundary: -- (vertices / halfedges / faces): 2098 6298 1066 Statistics for instance B Number of items on the boundary: -- (vertices / halfedges / faces): 1282 3850 651 Shelling of Patch at Interface (loop over pairs of boundaries) Running instance AB Running instance BA Statistics: Statistics for instance AB Ball Shelling Forest: -- maximal shelling order: 5 -- number of connected components per shelling order: 1 1 1 1 2 -- number of cells per shelling order: 36 39 35 26 3 -- total number of cells: 139 Statistics for instance BA Ball Shelling Forest: -- maximal shelling order: 5 -- number of connected components per shelling order: 1 1 1 2 2 -- number of cells per shelling order: 40 36 26 16 2 -- total number of cells: 120 Report... End Run General Statistics: Times elapsed for computations (in seconds): -- Alpha Complex: 0.173000 -- Structure Classifier: 0.048000 -- Alpha Complex (loop over root partner labels): 0.117000 -- Boundary of Partner (loop over alpha-complexes): 0.136000 -- Shelling of Patch at Interface (loop over pairs of boundaries): 0.025000 Total: 0.499000