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- #!/bin/python3
-
- import sys
- from conformations import *
-
- if __name__ == "__main__":
- if len(sys.argv) < 2:
- sys.exit("Error : usage '$ python3 projet8 md.pdb ncluster(int)'")
-
- # Initialization of the class, meaning loading the pdb and writing pd.df
- confs = Conformations(sys.argv[1])
- nclusters = int(sys.argv[2])
-
- # Computation of the distance matrixes
- confs.identity()
- #confs.dissimilarity()
-
- # Running the kmedoids algorithm on the identity distance matrix
- clusters_idt = confs.small_kmedoids('identity', nclusters)
- medoids_idt = clusters_idt[1]
- clusters_idt = clusters_idt[0]
-
- # Running the kmedoids algorithm on the dissimilarity distance matrix
- #clusters_diss = confs.small_kmedoids('dissimilarity', nclusters)
- #medoids_diss = clusters_diss[1]
- #clusters_diss = clusters_diss[0]
-
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