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De-lint molecular_container.py.

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This commit is contained in:
Nathan Baker
2020-05-24 19:47:10 -07:00
parent d8ed3262b9
commit 6190f6d5f5
2 changed files with 155 additions and 131 deletions
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propka/molecular_container.py
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@@ -1,145 +1,140 @@
#!/usr/bin/python """Molecular container for storing all contents of PDB files."""
# import os
# Molecular container for storing all contents of pdb files import sys
# import propka.pdb
# import propka.version
from __future__ import division import propka.output
from __future__ import print_function import propka.group
import propka.lib
import os, sys from propka.conformation_container import ConformationContainer
import propka.pdb, propka.version, propka.output, propka.conformation_container, propka.group, propka.lib
from propka.lib import info, warning from propka.lib import info, warning
# TODO - these are constants whose origins are a little murky
UNK_PI_CUTOFF = 0.01
# Maximum number of iterations for finding PI
MAX_ITERATION = 4
class Molecular_container: class Molecular_container:
"""Container for storing molecular contents of PDB files."""
def __init__(self, input_file, options=None): def __init__(self, input_file, options=None):
"""Initialize molecular container.
Args:
input_file: molecular input file
options: options object
"""
# printing out header before parsing input # printing out header before parsing input
propka.output.printHeader() propka.output.printHeader()
# set up some values # set up some values
self.options = options self.options = options
self.input_file = input_file self.input_file = input_file
# TODO - replace this indelicate os.path code with pathlib
self.dir = os.path.split(input_file)[0] self.dir = os.path.split(input_file)[0]
self.file = os.path.split(input_file)[1] self.file = os.path.split(input_file)[1]
self.name = self.file[0:self.file.rfind('.')] self.name = self.file[0:self.file.rfind('.')]
input_file_extension = input_file[input_file.rfind('.'):] input_file_extension = input_file[input_file.rfind('.'):]
# set the version # set the version
if options: if options:
parameters = propka.parameters.Parameters(self.options.parameters) parameters = propka.parameters.Parameters(self.options.parameters)
else: else:
parameters = propka.parameters.Parameters('propka.cfg') parameters = propka.parameters.Parameters('propka.cfg')
try: try:
exec('self.version = propka.version.%s(parameters)'%parameters.version) version_class = getattr(propka.version, parameters.version)
self.version = version_class(parameters)
except: except:
raise Exception('Error: Version %s does not exist'%parameters.version) errstr = 'Error: Version %s does not exist' % parameters.version
raise Exception(errstr)
# read the input file # read the input file
if input_file_extension[0:4] == '.pdb': if input_file_extension[0:4] == '.pdb':
# input is a pdb file # input is a pdb file. read in atoms and top up containers to make
# read in atoms and top up containers to make sure that all atoms are present in all conformations # sure that all atoms are present in all conformations
[self.conformations, self.conformation_names] = propka.pdb.read_pdb(input_file, self.version.parameters,self) [self.conformations, self.conformation_names] \
if len(self.conformations)==0: = propka.pdb.read_pdb(input_file, self.version.parameters, self)
if len(self.conformations) == 0:
info('Error: The pdb file does not seems to contain any molecular conformations') info('Error: The pdb file does not seems to contain any molecular conformations')
sys.exit(-1) sys.exit(-1)
self.top_up_conformations() self.top_up_conformations()
# make a structure precheck # make a structure precheck
propka.pdb.protein_precheck(self.conformations, self.conformation_names) propka.pdb.protein_precheck(self.conformations,
self.conformation_names)
# set up atom bonding and protonation # set up atom bonding and protonation
self.version.setup_bonding_and_protonation(self) self.version.setup_bonding_and_protonation(self)
# Extract groups # Extract groups
self.extract_groups() self.extract_groups()
# sort atoms # sort atoms
for name in self.conformation_names: for name in self.conformation_names:
self.conformations[name].sort_atoms() self.conformations[name].sort_atoms()
# find coupled groups # find coupled groups
self.find_covalently_coupled_groups() self.find_covalently_coupled_groups()
# write out the input file # write out the input file
filename = self.file.replace(input_file_extension,'.propka_input') filename = self.file.replace(input_file_extension, '.propka_input')
propka.pdb.write_input(self, filename) propka.pdb.write_input(self, filename)
elif input_file_extension == '.propka_input': elif input_file_extension == '.propka_input':
#input is a propka_input file #input is a propka_input file
[self.conformations, self.conformation_names] = propka.pdb.read_input(input_file, self.version.parameters, self) [self.conformations, self.conformation_names] \
= propka.pdb.read_input(input_file, self.version.parameters,
# Extract groups - this merely sets up the groups found in the input file self)
# Extract groups - this merely sets up the groups found in the
# input file
self.extract_groups() self.extract_groups()
# do some additional set up # do some additional set up
self.additional_setup_when_reading_input_file() self.additional_setup_when_reading_input_file()
else: else:
info('Unrecognized input file:%s' % input_file) info('Unrecognized input file:%s' % input_file)
sys.exit(-1) sys.exit(-1)
return
def top_up_conformations(self): def top_up_conformations(self):
""" Makes sure that all atoms are present in all conformations """ """Makes sure that all atoms are present in all conformations."""
for name in self.conformation_names: for name in self.conformation_names:
if name!='1A' and (len(self.conformations[name]) < len(self.conformations['1A'])): if name != '1A' and (len(self.conformations[name]) \
< len(self.conformations['1A'])):
self.conformations[name].top_up(self.conformations['1A']) self.conformations[name].top_up(self.conformations['1A'])
return
def find_covalently_coupled_groups(self): def find_covalently_coupled_groups(self):
"""Find covalently coupled groups."""
info('-' * 103) info('-' * 103)
for name in self.conformation_names: for name in self.conformation_names:
self.conformations[name].find_covalently_coupled_groups() self.conformations[name].find_covalently_coupled_groups()
return
def find_non_covalently_coupled_groups(self): def find_non_covalently_coupled_groups(self):
"""Find non-covalently coupled groups."""
info('-' * 103) info('-' * 103)
verbose = self.options.display_coupled_residues
for name in self.conformation_names: for name in self.conformation_names:
self.conformations[name].find_non_covalently_coupled_groups(verbose=self.options.display_coupled_residues) self.conformations[name].find_non_covalently_coupled_groups(verbose=verbose)
return
def extract_groups(self): def extract_groups(self):
""" Identify the groups needed for pKa calculation """ """Identify the groups needed for pKa calculation."""
for name in self.conformation_names: for name in self.conformation_names:
self.conformations[name].extract_groups() self.conformations[name].extract_groups()
return
def additional_setup_when_reading_input_file(self): def additional_setup_when_reading_input_file(self):
"""Additional setup."""
for name in self.conformation_names: for name in self.conformation_names:
self.conformations[name].additional_setup_when_reading_input_file() self.conformations[name].additional_setup_when_reading_input_file()
return
def calculate_pka(self): def calculate_pka(self):
"""Calculate pKa values."""
# calculate for each conformation # calculate for each conformation
for name in self.conformation_names: for name in self.conformation_names:
self.conformations[name].calculate_pka(self.version, self.options) self.conformations[name].calculate_pka(self.version, self.options)
# find non-covalently coupled groups # find non-covalently coupled groups
self.find_non_covalently_coupled_groups() self.find_non_covalently_coupled_groups()
# find the average of the conformations # find the average of the conformations
self.average_of_conformations() self.average_of_conformations()
# print out the conformation-average results # print out the conformation-average results
propka.output.printResult(self, 'AVR', self.version.parameters) propka.output.printResult(self, 'AVR', self.version.parameters)
return
def average_of_conformations(self): def average_of_conformations(self):
"""Generate an average of conformations."""
parameters = self.conformations[self.conformation_names[0]].parameters
# make a new configuration to hold the average values # make a new configuration to hold the average values
avr_conformation = propka.conformation_container.ConformationContainer(name='average', avr_conformation = ConformationContainer(name='average',
parameters=self.conformations[self.conformation_names[0]].parameters, parameters=parameters,
molecular_container=self) molecular_container=self)
container = self.conformations[self.conformation_names[0]] container = self.conformations[self.conformation_names[0]]
for group in container.get_groups_for_calculations(): for group in container.get_groups_for_calculations():
# new group to hold average values # new group to hold average values
@@ -150,104 +145,133 @@ class Molecular_container:
if group_to_add: if group_to_add:
avr_group += group_to_add avr_group += group_to_add
else: else:
warning('Group %s could not be found in conformation %s.' % (group.atom.residue_label, name)) str_ = 'Group %s could not be found in conformation %s.' \
% (group.atom.residue_label, name)
warning(str_)
# ... and store the average value # ... and store the average value
avr_group = avr_group / len(self.conformation_names) avr_group = avr_group / len(self.conformation_names)
avr_conformation.groups.append(avr_group) avr_conformation.groups.append(avr_group)
# store information on coupling in the average container # store information on coupling in the average container
if len(list(filter(lambda c: c.non_covalently_coupled_groups, self.conformations.values()))): if len(list(filter(lambda c: c.non_covalently_coupled_groups,
self.conformations.values()))):
avr_conformation.non_covalently_coupled_groups = True avr_conformation.non_covalently_coupled_groups = True
# store chain info # store chain info
avr_conformation.chains = self.conformations[self.conformation_names[0]].chains avr_conformation.chains = self.conformations[self.conformation_names[0]].chains
self.conformations['AVR'] = avr_conformation self.conformations['AVR'] = avr_conformation
return
def write_pka(self, filename=None, reference="neutral", direction="folding", options=None): def write_pka(self, filename=None, reference="neutral",
#for name in self.conformation_names: direction="folding", options=None):
# propka.output.writePKA(self, self.version.parameters, filename='%s_3.1_%s.pka'%(self.name, name), """Write pKa information to a file.
# conformation=name,reference=reference,
# direction=direction, options=options)
Args:
filename: file to write to
reference: reference state
direction: folding vs. unfolding
options: options object
"""
# write out the average conformation # write out the average conformation
filename=os.path.join('%s.pka'%(self.name)) filename = os.path.join('%s.pka' % (self.name))
# if the display_coupled_residues option is true, write the results out
# if the display_coupled_residues option is true, # to an alternative pka file
# write the results out to an alternative pka file
if self.options.display_coupled_residues: if self.options.display_coupled_residues:
filename=os.path.join('%s_alt_state.pka'%(self.name)) filename = os.path.join('%s_alt_state.pka' % (self.name))
if hasattr(self.version.parameters, 'output_file_tag') \
if hasattr(self.version.parameters, 'output_file_tag') and len(self.version.parameters.output_file_tag)>0: and len(self.version.parameters.output_file_tag) > 0:
filename=os.path.join('%s_%s.pka'%(self.name,self.version.parameters.output_file_tag)) filename = os.path.join('%s_%s.pka' % (self.name,
self.version.parameters.output_file_tag))
propka.output.writePKA(self, self.version.parameters, filename=filename, propka.output.writePKA(self, self.version.parameters, filename=filename,
conformation='AVR',reference=reference, conformation='AVR', reference=reference,
direction=direction, options=options) direction=direction, options=options)
return def get_folding_profile(self, conformation='AVR', reference="neutral",
grid=[0., 14., 0.1]):
"""Get a folding profile.
def getFoldingProfile(self, conformation='AVR',reference="neutral", direction="folding", grid=[0., 14., 0.1], options=None): Args:
conformation: conformation to select
reference: reference state
direction: folding direction (folding)
grid: the grid of pH values [min, max, step_size]
options: options object
Returns:
TODO - figure out what these are
1. profile
2. opt
3. range_80pct
4. stability_range
"""
# calculate stability profile # calculate stability profile
profile = [] profile = []
for ph in propka.lib.make_grid(*grid): for ph in propka.lib.make_grid(*grid):
ddg = self.conformations[conformation].calculate_folding_energy( ph=ph, reference=reference) conf = self.conformations[conformation]
#info(ph,ddg) ddg = conf.calculate_folding_energy(ph=ph, reference=reference)
profile.append([ph, ddg]) profile.append([ph, ddg])
# find optimum # find optimum
opt =[None, 1e6] opt = [None, 1e6]
for point in profile: for point in profile:
opt = min(opt, point, key=lambda v:v[1]) opt = min(opt, point, key=lambda v: v[1])
# find values within 80 % of optimum # find values within 80 % of optimum
range_80pct = [None, None] range_80pct = [None, None]
values_within_80pct = [p[0] for p in profile if p[1]< 0.8*opt[1]] values_within_80pct = [p[0] for p in profile if p[1] < 0.8*opt[1]]
if len(values_within_80pct)>0: if len(values_within_80pct) > 0:
range_80pct = [min(values_within_80pct), max(values_within_80pct)] range_80pct = [min(values_within_80pct), max(values_within_80pct)]
# find stability range # find stability range
stability_range = [None, None] stability_range = [None, None]
stable_values = [p[0] for p in profile if p[1]< 0.0] stable_values = [p[0] for p in profile if p[1] < 0.0]
if len(stable_values) > 0:
if len(stable_values)>0:
stability_range = [min(stable_values), max(stable_values)] stability_range = [min(stable_values), max(stable_values)]
return profile, opt, range_80pct, stability_range return profile, opt, range_80pct, stability_range
def get_charge_profile(self, conformation='AVR', grid=[0., 14., .1]):
"""Get charge profile for conformation as function of pH.
def getChargeProfile(self, conformation='AVR', grid=[0., 14., .1]): Args:
conformation: conformation to test
grid: grid of pH values [min, max, step]
Returns:
list of charge state values
"""
charge_profile = [] charge_profile = []
for ph in propka.lib.make_grid(*grid): for ph in propka.lib.make_grid(*grid):
q_unfolded, q_folded = self.conformations[conformation].calculate_charge(self.version.parameters, ph=ph) conf = self.conformations[conformation]
q_unfolded, q_folded = conf.calculate_charge(self.version.parameters,
ph=ph)
charge_profile.append([ph, q_unfolded, q_folded]) charge_profile.append([ph, q_unfolded, q_folded])
return charge_profile return charge_profile
def getPI(self, conformation='AVR', grid=[0., 14., 1], iteration=0): def get_pi(self, conformation='AVR', grid=[0., 14., 1], iteration=0):
#info('staring',grid, iteration) """Get the isoelectric points for folded and unfolded states.
# search
charge_profile = self.getChargeProfile(conformation=conformation, grid=grid)
pi = []
pi_folded = pi_unfolded = [None, 1e6,1e6]
for point in charge_profile:
pi_folded = min(pi_folded, point, key=lambda v:abs(v[2]))
pi_unfolded = min(pi_unfolded, point, key=lambda v:abs(v[1]))
# If results are not good enough, do it again with a higher sampling resolution Args:
pi_folded_value = pi_folded[0] conformation: conformation to test
grid: grid of pH values [min, max, step]
iteration: iteration number of process
Returns:
1. Folded state PI
2. Unfolded state PI
"""
charge_profile = self.get_charge_profile(conformation=conformation,
grid=grid)
pi_folded = pi_unfolded = [None, 1e6, 1e6]
for point in charge_profile:
pi_folded = min(pi_folded, point, key=lambda v: abs(v[2]))
pi_unfolded = min(pi_unfolded, point, key=lambda v: abs(v[1]))
# If results are not good enough, do it again with a higher sampling
# resolution
pi_folded_value = pi_folded[0]
pi_unfolded_value = pi_unfolded[0] pi_unfolded_value = pi_unfolded[0]
step = grid[2] step = grid[2]
if (pi_folded[2] > 0.01 or pi_unfolded[1] > 0.01) and iteration<4: # TODO - need to warn if maximum number of iterations is exceeded
pi_folded_value, x = self.getPI(conformation=conformation, grid=[pi_folded[0]-step, pi_folded[0]+step, step/10.0], iteration=iteration+1) if (pi_folded[2] > UNK_PI_CUTOFF or pi_unfolded[1] > UNK_PI_CUTOFF) \
x, pi_unfolded_value = self.getPI(conformation=conformation, grid=[pi_unfolded[0]-step, pi_unfolded[0]+step, step/10.0], iteration=iteration+1) and iteration < MAX_ITERATION:
pi_folded_value, _ = self.get_pi(conformation=conformation,
grid=[pi_folded[0]-step,
pi_folded[0]+step,
step/10.0],
iteration=iteration+1)
_, pi_unfolded_value = self.get_pi(conformation=conformation,
grid=[pi_unfolded[0]-step,
pi_unfolded[0]+step,
step/10.0],
iteration=iteration+1)
return pi_folded_value, pi_unfolded_value return pi_folded_value, pi_unfolded_value
if __name__ == '__main__':
input_file = sys.argv[1]
mc = Molecular_container(input_file)

16
propka/output.py
View File

@@ -76,10 +76,10 @@ def writePKA(protein, parameters, filename=None, conformation ='1A',reference="n
str += "%s\n" % ( getTheLine() ) str += "%s\n" % ( getTheLine() )
# printing Folding Profile # printing Folding Profile
str += getFoldingProfileSection(protein, conformation=conformation, reference=reference, direction=direction, window=[0., 14., 1.0], options=options) str += get_folding_profileSection(protein, conformation=conformation, reference=reference, window=[0., 14., 1.0])
# printing Protein Charge Profile # printing Protein Charge Profile
str += getChargeProfileSection(protein, conformation=conformation) str += get_charge_profileSection(protein, conformation=conformation)
# now, writing the pka text to file # now, writing the pka text to file
file.write(str) file.write(str)
@@ -156,7 +156,7 @@ def getSummarySection(protein, conformation, parameters):
return str return str
def getFoldingProfileSection(protein, conformation='AVR', direction="folding", reference="neutral", window=[0., 14., 1.0], verbose=False, options=None): def get_folding_profileSection(protein, conformation='AVR', direction="folding", reference="neutral", window=[0., 14., 1.0], verbose=False, options=None):
""" """
returns the protein-folding-profile section returns the protein-folding-profile section
""" """
@@ -164,9 +164,9 @@ def getFoldingProfileSection(protein, conformation='AVR', direction="folding", r
str += "\n" str += "\n"
str += "Free energy of %9s (kcal/mol) as a function of pH (using %s reference)\n" % (direction, reference) str += "Free energy of %9s (kcal/mol) as a function of pH (using %s reference)\n" % (direction, reference)
profile, [pH_opt, dG_opt], [dG_min, dG_max], [pH_min, pH_max] = protein.getFoldingProfile(conformation=conformation, profile, [pH_opt, dG_opt], [dG_min, dG_max], [pH_min, pH_max] = protein.get_folding_profile(conformation=conformation,
reference=reference, reference=reference,
direction=direction, grid=[0., 14., 0.1], options=options) grid=[0., 14., 0.1])
if profile == None: if profile == None:
str += "Could not determine folding profile\n" str += "Could not determine folding profile\n"
else: else:
@@ -195,13 +195,13 @@ def getFoldingProfileSection(protein, conformation='AVR', direction="folding", r
def getChargeProfileSection(protein, conformation='AVR', options=None): def get_charge_profileSection(protein, conformation='AVR', options=None):
""" """
returns the protein-folding-profile section returns the protein-folding-profile section
""" """
str = "Protein charge of folded and unfolded state as a function of pH\n" str = "Protein charge of folded and unfolded state as a function of pH\n"
profile = protein.getChargeProfile(conformation=conformation,grid=[0., 14., 1.]) profile = protein.get_charge_profile(conformation=conformation,grid=[0., 14., 1.])
if profile == None: if profile == None:
str += "Could not determine charge profile\n" str += "Could not determine charge profile\n"
else: else:
@@ -210,7 +210,7 @@ def getChargeProfileSection(protein, conformation='AVR', options=None):
str += "%6.2lf%10.2lf%8.2lf\n" % (pH, Q_mod, Q_pro) str += "%6.2lf%10.2lf%8.2lf\n" % (pH, Q_mod, Q_pro)
pI_pro, pI_mod = protein.getPI(conformation=conformation) pI_pro, pI_mod = protein.get_pi(conformation=conformation)
if pI_pro == None or pI_mod == None: if pI_pro == None or pI_mod == None:
str += "Could not determine the pI\n\n" str += "Could not determine the pI\n\n"
else: else: