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- 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])
-
- #turns = get_turns(pdb_file.residues)
- #get_helix(pdb_file.residues, turns)
- #get_bends(pdb_file.residues)
- # get_chirality(pdb_file.residues)
-
-
- # print("NBRIDGES",len(bridges))
-
- # bridges = get_bridges(pdb_file.residues)
-
- # get_bonds(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]))
-
-
- # for i,ladder in enumerate(ladders.values()):
- # print(chr(65+i))
-
- # for ind, sheet in sheets.items():
- # print(ind, sheet)
- # for ladder in sheet:
- # print(ladder['start'], ladder['end'])
-
-
- ################### OUTPUT ####################
- # print DSSP-style formatted header of PDB file
- for elem in pdb_file.get_header() :
- print(pdb_file.get_header()[elem], end="")
-
- # Get preliminary data for print loop
- residues = pdb_file.residues
- bridges = get_bridges(residues)
- ladders = get_ladders(bridges, residues)
- sheets = get_sheets(ladders)
-
- # iterating over residues
- for i,res in enumerate(residues):
- #res.get_turns(residues, turns)
- #res.get_helix(residues)
- kappa = res.get_bends(residues)
- t_co = res.get_tco(residues)
- alpha = res.get_chirality(residues)[0]
- phi = res.get_phi_psi(residues)[0]
- psi = res.get_phi_psi(residues)[1]
- x_ca = res.atoms["CA"].coord_x
- y_ca = res.atoms["CA"].coord_y
- z_ca = res.atoms["CA"].coord_z
- print(i+1, res.resid, res.chain_id, res.res_letter, round(t_co, 3), round(kappa,1),
- round(alpha, 1), round(phi, 1), round(psi,1), round(x_ca,1), round(y_ca,1), round(z_ca,1))
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