def compare_sequence(pipe1=None, pipe2=None, fail=True):
"""Compare the sequence in two data pipes.
@keyword pipe1: The name of the first data pipe.
@type pipe1: str
@keyword pipe2: The name of the second data pipe.
@type pipe2: str
@keyword fail: A flag which if True causes a RelaxError to be raised.
@type fail: bool
@return: 1 if the sequence is the same, 0 if different.
@rtype: int
@raises RelaxError: If the sequence is different and the fail flag is True.
"""
# Failure status.
status = 1
# Molecule number.
if count_molecules(pipe=pipe1) != count_molecules(pipe=pipe2):
status = 0
if fail:
raise RelaxDiffMolNumError(pipe1, pipe2)
# Residue number.
if count_residues(pipe=pipe1) != count_residues(pipe=pipe2):
status = 0
if fail:
raise RelaxDiffResNumError(pipe1, pipe2)
# Spin number.
if count_spins(pipe=pipe1) != count_spins(pipe=pipe2):
status = 0
if fail:
raise RelaxDiffSpinNumError(pipe1, pipe2)
# Create a string representation of the 2 sequences.
seq1 = ''
seq2 = ''
for spin, spin_id in spin_loop(return_id=True, pipe=pipe1):
seq1 = seq1 + spin_id + '\n'
for spin, spin_id in spin_loop(return_id=True, pipe=pipe2):
seq2 = seq2 + spin_id + '\n'
# Sequence check.
if seq1 != seq2:
status = 0
if fail:
raise RelaxDiffSeqError(pipe1, pipe2)
# Return the status.
return status
def compare_sequence(pipe1=None, pipe2=None, fail=True):
"""Compare the sequence in two data pipes.
@keyword pipe1: The name of the first data pipe.
@type pipe1: str
@keyword pipe2: The name of the second data pipe.
@type pipe2: str
@keyword fail: A flag which if True causes a RelaxError to be raised.
@type fail: bool
@return: 1 if the sequence is the same, 0 if different.
@rtype: int
@raises RelaxError: If the sequence is different and the fail flag is True.
"""
# Failure status.
status = 1
# Molecule number.
if count_molecules(pipe=pipe1) != count_molecules(pipe=pipe2):
status = 0
if fail:
raise RelaxDiffMolNumError(pipe1, pipe2)
# Residue number.
if count_residues(pipe=pipe1) != count_residues(pipe=pipe2):
status = 0
if fail:
raise RelaxDiffResNumError(pipe1, pipe2)
# Spin number.
if count_spins(pipe=pipe1) != count_spins(pipe=pipe2):
status = 0
if fail:
raise RelaxDiffSpinNumError(pipe1, pipe2)
# Create a string representation of the 2 sequences.
seq1 = ''
seq2 = ''
for spin, spin_id in spin_loop(return_id=True, pipe=pipe1):
seq1 = seq1 + spin_id + '\n'
for spin, spin_id in spin_loop(return_id=True, pipe=pipe2):
seq2 = seq2 + spin_id + '\n'
# Sequence check.
if seq1 != seq2:
status = 0
if fail:
raise RelaxDiffSeqError(pipe1, pipe2)
# Return the status.
return status
def determine_seq_type(spin_id=None):
"""Determine the spin sequence data type.
The purpose is to identify systems whereby only spins or only residues exist.
@keyword spin_id: The spin identification string.
@type spin_id: str
@return: The spin sequence data type. This can be one of 'spin', 'res,' or 'mixed'.
@rtype: str
"""
# Count the molecules, residues, and spins.
num_mol = count_molecules(spin_id)
num_res = count_residues(spin_id)
num_spin = count_spins(spin_id)
# Only residues.
if num_mol == 1 and num_spin == 1:
return 'res'
# Only spins.
if num_mol == 1 and num_res == 1:
return 'spin'
# Mixed.
return 'mixed'
def determine_seq_type(spin_id=None):
"""Determine the spin sequence data type.
The purpose is to identify systems whereby only spins or only residues exist.
@keyword spin_id: The spin identification string.
@type spin_id: str
@return: The spin sequence data type. This can be one of 'spin', 'res,' or 'mixed'.
@rtype: str
"""
# Count the molecules, residues, and spins.
num_mol = count_molecules(spin_id)
num_res = count_residues(spin_id)
num_spin = count_spins(spin_id)
# Only residues.
if num_mol == 1 and num_spin == 1:
return 'res'
# Only spins.
if num_mol == 1 and num_res == 1:
return 'spin'
# Mixed.
return 'mixed'