def reorder_pdbs(pdb_dir): new_dir = "%s_reordered" % pdb_dir if not os.path.exists(new_dir): os.makedirs(new_dir) pdbs = get_trajectory_files(pdb_dir) for pdb in pdbs: name = pdb.split("/")[len(pdb.split("/")) - 1] new_name = "%s/%s" % (new_dir, name) pdb_fixer = PDB_Order_Fixer(pdb, new_name) pdb_fixer.fix_pdb()
def reorder_pdbs(pdb_dir): new_dir = "%s_reordered" %pdb_dir if not os.path.exists(new_dir): os.makedirs(new_dir) pdbs = get_trajectory_files(pdb_dir) for pdb in pdbs: name = pdb.split("/")[len(pdb.split("/"))-1] new_name = "%s/%s" %(new_dir, name) pdb_fixer = PDB_Order_Fixer(pdb, new_name) pdb_fixer.fix_pdb()
def reorder(pdb_dir): pdb_files = get_trajectory_files(pdb_dir, ext=".pdb") for pdb_file in pdb_files: fixer = PDB_Order_Fixer(pdb_file, pdb_file) fixer.fix_pdb()
def reorder(pdb_dir): pdb_files = get_trajectory_files(pdb_dir, ext = ".pdb") for pdb_file in pdb_files: fixer = PDB_Order_Fixer(pdb_file, pdb_file) fixer.fix_pdb()
def reorder_individual(pdb_file): print("reordering %s " % pdb_file) fixer = PDB_Order_Fixer(pdb_file, pdb_file) fixer.fix_pdb()
def reorder_individual(pdb_file): print "reordering %s " %pdb_file fixer = PDB_Order_Fixer(pdb_file, pdb_file) fixer.fix_pdb()