import pdb import atom import sys from structure import * from atom import * def print_dssp(): empt_line=" " * 145 if(len(sys.argv)<2): print("Not enough arguments! Run with --help to learn more about proper" "call structure and parameters.") else: pdb_file = pdb.PDBFile(sys.argv[1]) # print(pdb_file.residues[15].atoms["C"].coord_x) #print(pdb_file.residues[2].atoms["N"].res_seq_nb, pdb_file.residues[2].atoms["N"].coord_x, pdb_file.residues[2].atoms["N"].coord_y, pdb_file.residues[2].atoms["N"].coord_z) #print(pdb_file.residues[2].atoms["H"].coord_x) #print(pdb_file.residues[2].h_bond(pdb_file.residues[40])) #print(get_turns(pdb_file.residues)) #print(pdb_file.residues[27].h_bond(pdb_file.residues[28])) #print(get_bridges(pdb_file.residues)) #turns = get_turns(pdb_file.residues) #get_helix(pdb_file.residues, turns) get_bends(pdb_file.residues) # get_chirality(pdb_file.residues) # bridges = get_bridges(pdb_file.residues) # ladders = get_ladders(bridges, pdb_file.residues) # get_sheets(ladders) # print("NBRIDGES",len(bridges)) # bridges = get_bridges(pdb_file.residues) # get_bonds(pdb_file.residues) residues = pdb_file.residues e_min = 0 for res in residues: ene = residues[1].h_bond(res) if ene <= e_min: e_min = ene best_res = res #print(residues[1].resid, best_res.resid,e_min) #get_phi_psi(residues) #print(residues[2].atoms, residues[0].resid, residues[1].resid) print(get_TCO(residues[2],residues[3])) #turns = {} ladders = {} for i,res in enumerate(residues): # res.get_turns(residues, turns) #res.get_helix(residues) #res.get_bridges(residues) res.get_ladders(residues, ladders) #res.get_sheets(residues)