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from mkdssp import dssp, helix_type, TestBond
import os
import gzip
file_path = os.path.join("..", "test", "1cbs.cif.gz")
with gzip.open(file_path, "rt") as f:
file_content = f.read()
dssp = dssp(file_content)
print("residues: ", dssp.statistics.residues)
print("chains: ", dssp.statistics.chains)
print("SS_bridges: ", dssp.statistics.SS_bridges)
print("intra_chain_SS_bridges: ", dssp.statistics.intra_chain_SS_bridges)
print("H_bonds: ", dssp.statistics.H_bonds)
print("H_bonds_in_antiparallel_bridges: ", dssp.statistics.H_bonds_in_antiparallel_bridges)
print("H_bonds_in_parallel_bridges: ", dssp.statistics.H_bonds_in_parallel_bridges)
count = 0
for res in dssp:
count += 1
print(res.asym_id, res.seq_id, res.compound_id)
print("alt_id", res.alt_id)
print("compound_letter", res.compound_letter)
print("auth_asym_id", res.auth_asym_id)
print("auth_seq_id", res.auth_seq_id)
print("pdb_strand_id", res.pdb_strand_id)
print("pdb_seq_num", res.pdb_seq_num)
print("pdb_ins_code", res.pdb_ins_code)
print("alpha", res.alpha)
print("kappa", res.kappa)
print("phi", res.phi)
print("psi", res.psi)
print("tco", res.tco)
print("omega", res.omega)
print("is_pre_pro", res.is_pre_pro)
print("is_cis", res.is_cis)
print("chiral_volume", res.chiral_volume)
print("chi", res.chi)
print("ca_location", res.ca_location)
print("chain_break", res.chain_break)
print("nr", res.nr)
print("type", res.type)
print("ssBridgeNr", res.ssBridgeNr)
print("helix(_3_10)", res.helix(helix_type._3_10))
print("helix(alpha)", res.helix(helix_type.alpha))
print("helix(pi)", res.helix(helix_type.pi))
print("helix(pp)", res.helix(helix_type.pp))
print("is_alpha_helix_end_before_start", res.is_alpha_helix_end_before_start)
print("bend", res.bend)
print("sheet", res.sheet)
print("strand", res.strand)
for i in range(0, 1):
(ri, nr, dir) = res.bridge_partner(i)
if ri != None:
print("bridge partner ", i, ri.asym_id, ri.seq_id, ri.compound_id, nr, dir)
for i in range(0, 1):
(ri, e) = res.acceptor(i)
if ri != None:
print("acceptor ", i, ri.asym_id, ri.seq_id, ri.compound_id, e)
print("test bond: ", TestBond(res, ri))
for i in range(0, 1):
(ri, e) = res.donor(i)
if ri != None:
print("donor ", i, ri.asym_id, ri.seq_id, ri.compound_id, e)
print("test bond: ", TestBond(res, ri))
print("accessibility", res.accessibility)
break
print("count: ", count)
a = dssp.get('A', 137)
b = dssp.get('A', 6)
print ("a & b", a, b)
assert(TestBond(a, b))
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