diff --git a/barrOs_library.py b/barrOs_library.py index 9c66f95904b810ee4ef9cfc10129ae6c081911fa..7f41808546a2f37817a1fafb187261610e7f01fa 100644 --- a/barrOs_library.py +++ b/barrOs_library.py @@ -1534,14 +1534,13 @@ def draw_graph(graph, labels, fig_label): ## 9. TO CALCULATE THE SHEAR NUMBER (Project by Roger Bamert) -def shear_number(inpdb_file, show_path = False): +def shear_number(pdb_file, show_path = False): - chains_in_barrel = get_chains_in_pdb(inpdb_file, source_pdb=False)[0] - pdb_file, _ = extract_chain(inpdb_file, chains_in_barrel[0], outpdb='/tmp/{}_{}'.format(inpdb_file.split('/')[-1], chains_in_barrel[0])) + # chains_in_barrel = get_chains_in_pdb(inpdb_file, source_pdb=False)[0] + # pdb_file, _ = extract_chain(inpdb_file, chains_in_barrel[0], outpdb='/tmp/{}_{}'.format(inpdb_file.split('/')[-1], chains_in_barrel[0])) CA_coordinates, res_nums = get_CA_coordinates(pdb_file) regions = find_regions(res_nums) - print(regions) angles_matrix, alpha_angles = calculateAnglesMatrix(CA_coordinates, regions) adj_matrix = create_adjacency_matrix(CA_coordinates, angles_matrix, regions) @@ -1575,7 +1574,7 @@ def shear_number(inpdb_file, show_path = False): print('........Error: Was not able to find or build any path') return None - os.system('rm {}'.format(pdb_file)) + # os.system('rm {}'.format(pdb_file)) return shear