Python PDB_Order_Fixer Beispiele

Beispiel #1

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()

Beispiel #2

Datei: backup_subsample3.py Projekt: msultan/conformation

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()

Beispiel #3

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()

Beispiel #4

Datei: backup_subsample3.py Projekt: msultan/conformation

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()

Beispiel #5

def reorder_individual(pdb_file):
    print("reordering %s " % pdb_file)
    fixer = PDB_Order_Fixer(pdb_file, pdb_file)
    fixer.fix_pdb()

Beispiel #6

Datei: pdb_editing.py Projekt: msultan/conformation

def reorder_individual(pdb_file):
	print "reordering %s " %pdb_file
	fixer = PDB_Order_Fixer(pdb_file, pdb_file)
	fixer.fix_pdb()