Running: ../src/Conformational_ensemble_analysis/build/sbl-conf-ensemble-analysis-lrmsd.exe --config-file config_sbl-conf-ensemble-analysis-lrmsd_bln69.txt Conformations Loader Statistics: Conformations File Loader statistics: Number of loaded conformations ensembles: 1 Details for each ensemble: -- ensemble 1: -- -- Dimension: 207 -- -- Number of conformations: 100 NNG Builder Constructing the vertices... Constructing the NN Query engine... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** Constructing the edges... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** Statistics: Nearest Neighbors Graph statistics... #vertices, #edges: 100 617 distances (min / median / max): 0.001285 0.026507 0.300237 vertices degree (min / median / max): 9 12 20 Report... MTB Analysis Statistics: Number of critical vertices of index 0: 5 Number of regular critical vertices of index 1: 2 Number of degenerated critical vertices (num, #faces): Number of connected components, i.e Betti_0: 3 Size of connected components (num, size): (1, 27) (1, 30) (1, 43) Number of cycles (after simplification), i.e Betti_1: 0 Number of clusters for stable manifold partition: 5 Size of stable manifolds, i.e Watershed (num, size): (1, 8) (1, 21) (2, 22) (1, 27) Report... MST Analysis Statistics: Statistics over the MST of NNG Min LRMSD over edges of the MST is: 0.001285 Median LRMSD over edges of the MST is: 0.013946 Max LRMSD over edges of the MST is: 0.276652 Report... Pairwise Distances 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| **************************************************Statistics: Report... Sampling Diversity Statistics: Sampling diversity with cartesian coordinates statistics... min length in bounding box: 0.078819 max length in bounding box: 1.709379 median length in bounding box: 0.505481 mean length in bounding box: 0.516392 RMS fluctuations 1 0.255418 2 0.224869 3 0.245250 4 0.215988 5 0.242513 6 0.219530 7 0.256108 8 0.235796 9 0.297499 10 0.361881 11 0.272465 12 0.481610 13 0.713851 14 0.511038 15 0.428463 16 0.349714 17 0.326414 18 0.284815 19 0.285813 20 0.288577 21 0.312672 22 0.343648 23 0.236593 24 0.227771 25 0.241951 26 0.233132 27 0.249709 28 0.247438 29 0.256045 30 0.273228 31 0.279136 32 0.306278 33 0.299380 34 0.293267 35 0.246349 36 0.243931 37 0.243547 38 0.221566 39 0.226460 40 0.202154 41 0.208279 42 0.194251 43 0.201513 44 0.201349 45 0.427195 46 0.195749 47 0.200123 48 0.184128 49 0.200338 50 0.182738 51 0.207296 52 0.190414 53 0.221349 54 0.211156 55 0.250378 56 0.237793 57 0.257094 58 0.227844 59 0.215066 60 0.211446 61 0.201509 62 0.205361 63 0.196930 64 0.197334 65 0.199637 66 0.199861 67 0.214814 68 0.214300 69 0.236754 Report... End Run General Statistics: Times elapsed for computations (in seconds): -- Sampling Diversity: 0.004708 -- Pairwise Distances: 0.346390 -- NNG Builder: 1.692545 -- MST Analysis: 0.000191 -- MTB Analysis: 0.011988 Total: 2.055822