def pqr2pdb(line, counter):
counter += 1
(aname, anumb_old, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
# if chain == "_":
# chain = " "
if resname in RNA_RESIDUES:
resname = RNA_RESIDUES[resname]
incorrect_rna_ops = {"OP1": "O1P", "OP2": "O2P"}
if aname in incorrect_rna_ops:
aname = incorrect_rna_ops[aname]
return (
new_pdb_line(counter,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain),
counter,
)
def storeResidues(filename):
residues = {}
with open(filename) as f_original:
for line in f_original:
if line.startswith("ATOM "):
(aname, anumb, resname, chain, resnumb, x, y, z) = read_pdb_line(line)
if resnumb not in residues:
residues[resnumb] = {}
residues[resnumb][aname] = (resname, x, y, z)
return residues
def remove_membrane_n_rna(pdbfile, outfile):
protein_lines = ""
to_remove = LIPID_RESIDUES + list(Config.pypka_params.LIPIDS.values())
with open(pdbfile) as f:
for line in f:
if line.startswith("ATOM"):
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
insertion_code = line[26].strip()
if insertion_code:
continue
if aname[0] == "H" and Config.pypka_params["remove_hs"]:
continue
if Config.pypka_params["ffinput"] == "CHARMM":
if resname in ("HSD", "HSE"):
resname = "HSP"
if resname not in to_remove:
if resname in PDB_RNA_RESIDUES:
resname = PDB_RNA_RESIDUES[resname]
protein_lines += new_pdb_line(anumb,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
elif line.startswith("ENDMDL"):
break
with open(outfile, "w") as f_new:
f_new.write(protein_lines)
# rna_fname = None
# if rna_lines:
# rna_fname = "tmp_rna.pdb"
# with open(rna_fname, "w") as f_new:
# f_new.write(rna_lines)
return # rna_fname
def fix_fixed_sites(molecules, fixed_sites, fname):
for chain in fixed_sites:
for site, state in list(fixed_sites[chain].items()):
if isinstance(site, str) and site[-1] in "NC":
del fixed_sites[chain][site]
site = int(site[:-1]) + TERMINAL_OFFSET
fixed_sites[chain][site] = state
for molecule in molecules.values():
chain = molecule.chain
for sitenumb, site in list(molecule.sites.items()):
if sitenumb in fixed_sites[chain]:
del molecule.sites[sitenumb]
site_i = molecule.sites_order.index(site)
del molecule.sites_order[site_i]
new_pdb_content = ""
with open(fname) as f:
for line in f:
if line.startswith("ATOM "):
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
if resnumb in fixed_sites[chain]:
resname = "{}{}".format(resname[:-1],
str(fixed_sites[chain][resnumb]))
new_pdb_content += new_pdb_line(anumb,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
else:
new_pdb_content += line
with open(fname, "w") as f:
f.write(new_pdb_content)
def make_delphi_inputfile(f_in, f_out, molecules):
def getMaxCoords(coords, max_coords):
x, y, z = coords
max_x, max_y, max_z = max_coords
if max_x < x:
max_x = x
if max_y < y:
max_y = y
if max_z < z:
max_z = z
return max_x, max_y, max_z
def correct_termini(resnumb, resname, aname, ntr_res, ctr_res):
if resnumb == ntr_res and aname in Config.pypka_params["NTR_atoms"]:
resname = "NTR"
resnumb += TERMINAL_OFFSET
elif resnumb == ctr_res and aname in Config.pypka_params["CTR_atoms"]:
resname = "CTR"
resnumb += TERMINAL_OFFSET
# if aname == "C":
# aname = "CT"
return resnumb, resname, aname
def correct_res_names(molecule, resnumb, resname, aname):
if resnumb in list(molecule.correct_names.keys()):
resname = molecule.correct_names[resnumb]
if (resnumb in list(molecule.correct_atoms.keys())
and aname in molecule.correct_atoms[resnumb]):
aname = molecule.correct_atoms[resnumb][aname]
return resnumb, resname, aname
def assign_atoms(sites, resnumb, aname, site_Hs, site_positions):
ref_tau_name = resname
if resnumb in list(sites.keys()) and aname in list(
sites[resnumb].getRefTautomer().charge_set.keys()):
# ( aname not in ('N', 'H', 'C', 'O', 'CA') or
# (aname in ('N', 'H', 'C', 'O', 'CA') and resname == 'NTR')):
# change res name to reference tautomer
ref_tau_name = sites[resnumb].getRefTautomerName()
# add atom to corresponding site
sites[resnumb].addAtom(aname, anumb)
if chain not in site_positions:
site_positions[chain] = {}
site_Hs[chain] = {}
if resnumb not in site_positions[chain]:
site_positions[chain][resnumb] = []
site_Hs[chain][resnumb] = []
if resnumb in site_positions[chain]:
site_positions[chain][resnumb].append((x, y, z))
if aname[0] == "H":
site_Hs[chain][resnumb].append((x, y, z))
return site_Hs, ref_tau_name, site_positions
new_pdb_content = ""
site_positions = {}
site_Hs = {}
max_box = [0.0, 0.0, 0.0]
aposition = -1
sequence = {}
with open(f_in) as f:
for line in f:
if line.startswith("ATOM"):
aposition += 1
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
max_box = getMaxCoords([x, y, z], max_box)
if chain not in sequence:
sequence[chain] = {}
if resnumb not in sequence[chain]:
sequence[chain][resnumb] = resname
if chain in molecules:
molecule = molecules[chain]
ntr_res = molecule.NTR
ctr_res = molecule.CTR
sites = molecule.sites
if (resname == "HIS" and aname == "HD1"
and resnumb not in sites.keys()):
aposition -= 1
continue
resnumb, resname, aname = correct_termini(
resnumb, resname, aname, ntr_res, ctr_res)
resnumb, resname, aname = correct_res_names(
molecule, resnumb, resname, aname)
titrable_res = False
if resnumb in sites.keys():
titrable_res = True
molecule.addAtom(aname, anumb, aposition, titrable_res)
(site_Hs, resname,
site_positions) = assign_atoms(sites, resnumb, aname,
site_Hs, site_positions)
else:
if resname == "HIS" and aname == "HD1":
aposition -= 1
continue
resnumb, resname, aname = correct_res_names(
molecule, resnumb, resname, aname)
new_pdb_content += new_pdb_line(aposition,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
elif line.startswith("CRYST1"):
parts = line.split()
box = [float(i) for i in parts[1:4]]
if box == [1.0, 1.0, 1.0]:
box = max_box
if Config.pypka_params["box"]:
box = Config.pypka_params["box"]
else:
Config.pypka_params.setBox(box)
if Config.delphi_params["pbc_dim"] == 2:
Config.delphi_params.redefineScale()
new_pdb_content += "TER\nENDMDL\n"
with open(f_out, "w") as f_new:
f_new.write(new_pdb_content)
# TODO: check terminal_offset has to be bigger than the total number of residues
# TODO: delete terminal_offset and use another approach to distinguish between N- and C-ter
# TODO: check size xy > config.cutoff * 2
# if so, raise Exception, and ask to change cutoff value
# TODO: check if pbc_dim -> set gsizes from pdb size xy and ignore perfil
for chain in site_positions.keys():
molecule = molecules[chain]
for site in site_positions[chain]:
if site in list(molecule.sites.keys()):
pos_max = [-9999990, -999999, -999999]
pos_min = [999999, 999999, 999999]
focus_center = [0, 0, 0]
for atom in site_positions[chain][site]:
for i in range(3):
if pos_max[i] < atom[i]:
pos_max[i] = atom[i]
if pos_min[i] > atom[i]:
pos_min[i] = atom[i]
focus_center[0] = (pos_max[0] + pos_min[0]) / 2
focus_center[1] = (pos_max[1] + pos_min[1]) / 2
focus_center[2] = (pos_max[2] + pos_min[2]) / 2
if Config.delphi_params["pbc_dim"] == 2:
molecule.sites[site].addCenter(focus_center,
boxsize=box[0],
box_z=box[2])
else:
molecule.sites[site].addCenter(focus_center)
hx, hy, hz = 0, 0, 0
nHs = len(site_Hs[chain][site])
if nHs == 0:
sitename = molecule.sites[site].getName()
raise Exception("Site {1}{0} appears "
"to have no Hydrogen atoms".format(
site, sitename))
for h in site_Hs[chain][site]:
hx += h[0]
hy += h[1]
hz += h[2]
hx /= nHs
hy /= nHs
hz /= nHs
Hcenter = (hx, hy, hz)
molecule.sites[site].addCenterH(Hcenter)
return sequence
def check_sites_integrity(filename, molecules, chains_res):
"""Identifies titrable residues and checks integrity of the residue blocks
(excluding Hydrogens)
"""
def check_site(prev_resname, cur_atoms, ter=None):
def correctResName(resname):
if resname in PROTEIN_RESIDUES:
return resname
for res in REGULARTITRATINGRES:
if res[0:2] == resname[0:2]:
return res
return resname
def makeSite(molecule, resnumb, resname, termini_resname=None):
if resname in TITRABLETAUTOMERS:
ntautomers = TITRABLETAUTOMERS[resname]
else:
for res in REGULARTITRATINGRES:
if res[0:2] == resname[0:2]:
ntautomers = TITRABLETAUTOMERS[res]
sID = molecule.addSite(resnumb)
molecule.addTautomers(sID,
ntautomers,
resname,
termini_resname=termini_resname)
# print('added', molecule.chain, resnumb, resname)
prev_resname = correctResName(prev_resname)
res_tits = True
if ter:
if not Config.pypka_params[
"ser_thr_titration"] and prev_resname in (
"SER",
"THR",
):
res_tits = False
else:
res_tits = bool(prev_resname in TITRABLERESIDUES)
res_atoms = copy(cur_atoms)
(integrity_terminal, integrity_site) = check_integrity(prev_resname,
res_atoms,
ter=ter,
site=res_tits)
if integrity_terminal:
ter_resnumb = prev_resnumb + TERMINAL_OFFSET
makeSite(molecule, ter_resnumb, ter, termini_resname=prev_resname)
if ter == "NTR":
molecule.NTR = prev_resnumb
elif ter == "CTR":
molecule.CTR = prev_resnumb
else:
warning(molecule, prev_resnumb, ter, "")
if prev_resnumb in sites:
if integrity_site:
makeSite(molecule, prev_resnumb, prev_resname)
else:
warning(molecule, prev_resnumb, prev_resname, cur_atoms)
elif prev_resname == "CYS": # dealing with a CYS that is not in sites
if not integrity_site:
if ter == "NTR":
cur_atoms = set(cur_atoms) - set(["H1", "H2", "H3"])
cur_atoms.add("H")
elif ter == "CTR":
cur_atoms = set(cur_atoms) - set(
["HO11", "HO12", "HO21", "HO22", "O1", "O2"])
cur_atoms.update(("H", "O"))
warning(molecule,
prev_resnumb,
prev_resname,
cur_atoms,
mode="CYS")
def warning(molecule, resnumb, resname, res_atoms, mode=None):
if mode == "CYS" or resname == "CYS":
CYS_atoms = ["N", "CA", "CB", "SG", "C", "O", "H"]
if set(res_atoms).issubset(CYS_atoms) and set(CYS_atoms).issubset(
res_atoms):
# no need to correct residue name
warn = "{0} {1} is assumed to be participating " "in a SS-bond".format(
resnumb, resname)
logger.warning(warn)
return
CY0_atoms = ["N", "CA", "CB", "SG", "C", "O", "H", "HG1"]
if set(res_atoms).issubset(CY0_atoms) and set(CY0_atoms).issubset(
res_atoms):
molecule.correct_names[resnumb] = "CY0"
return
CY0_atoms = ["N", "CA", "CB", "SG", "C", "O", "H", "HG"]
if set(res_atoms).issubset(CY0_atoms) and set(CY0_atoms).issubset(
res_atoms):
molecule.correct_names[resnumb] = "CY0"
molecule.correct_atoms[resnumb] = {"HG": "HG1"}
return
else:
warn = "{0} {1} failed integrity check".format(
resnumb, resname)
logger.warning(warn)
elif resname not in TITRABLERESIDUES:
return
else:
warn = "{0} {1} failed integrity check".format(resnumb, resname)
logger.warning(warn)
resnumb = None
cur_atoms = []
prev_resnumb = None
prev_resname = None
prev_chain = None
last_chain = None
chain = None
with open(filename) as f:
nline = 0
f_lines = f.readlines()
maxnlines = len(f_lines)
for line in f_lines:
resname = None
nline += 1
if "ATOM " == line[0:5]:
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
if chain in molecules:
if not last_chain:
last_chain = chain
molecule = molecules[last_chain]
sites = chains_res[last_chain]
last_molecule = molecule
if nline == maxnlines:
cur_atoms.append(aname)
if line == "TER\n":
resnumb += 1
if (prev_resnumb != resnumb or nline == maxnlines
or chain != last_chain) and prev_resnumb is not None:
if nline == maxnlines:
prev_resnumb = copy(resnumb)
resnumb = "None"
if last_chain in molecules:
if (prev_resname in TITRABLERESIDUES
or (prev_resnumb == molecule.NTR
or resnumb == molecule.NTR)
or (prev_resnumb == molecule.CTR
or resnumb == molecule.CTR)):
if prev_resnumb == molecule.NTR and resnumb != molecule.NTR:
check_site(prev_resname, cur_atoms, ter="NTR")
prev_resnumb = None
# Dealing with the last residue and CTR
elif (prev_resnumb == molecule.CTR and resnumb !=
molecule.CTR) or (prev_resnumb == molecule.CTR
and chain != last_chain):
check_site(prev_resname, cur_atoms, ter="CTR")
prev_resnumb = None
last_chain = None
# Dealing with the previous residue
elif (prev_resnumb is not None
and prev_resname in TITRABLERESIDUES):
if not (not Config.pypka_params["ser_thr_titration"]
and prev_resname in ("SER", "THR")):
check_site(prev_resname, cur_atoms)
elif prev_resname == "ALA":
# TODO: check residue block integrity for other non titrating residues
pass
elif (last_molecule and prev_resnumb == last_molecule.CTR
and resnumb != last_molecule.CTR):
check_site(prev_resname, cur_atoms, ter="CTR")
elif prev_resname in TITRABLERESIDUES and prev_resnumb is not None:
check_site(prev_resname, cur_atoms)
# Dealing with the new residue
if prev_resnumb != resnumb:
cur_atoms = [aname]
prev_resnumb = resnumb
prev_resname = resname
last_chain = chain
elif resnumb is not None:
cur_atoms.append(aname)
if prev_resname in ("NTR", "CTR") and prev_resname != resname:
prev_resname = resname
for molecule in molecules.values():
# Adding the reference tautomer to each site
molecule.addReferenceTautomers()
# Assigning a charge set to each tautomer
molecule.addTautomersChargeSets()
# TODO: report blocks that failed the check (in .log file with
# numbering reference to stepwise scheme)
# TODO: add lipid residues
if Config.debug:
print("exiting check_sites_integrity")
def write_output_structure(sites, molecules, delphi_input_content):
def getProtomerResname(pdb_content, site, pH, ff_protomers):
resnumb = site.getResNumber()
resname = site.getName()
new_state, (state_prob, taut_prob) = site.getMostProbTaut(pH)
new_state_i = new_state - 1
for ff_resname, protomers in ff_protomers[resname].items():
if new_state_i in protomers.keys():
new_resname = ff_resname
remove_hs = protomers[new_state_i]
average_prot = site.getTitrationCurve()[pH]
if state_prob < 0.75:
warn = ("{0}{1} "
"protonation state probability: {2}, "
"tautomer probability: {3}".format(
resname, resnumb, state_prob, taut_prob))
logger.warning(warn)
rounded_sprob = round(state_prob, 2)
rounded_tprob = round(taut_prob, 2)
rounded_avgprot = round(average_prot, 2)
remark_line = ("{0: <5}{1: <6} {2: >1.2f} "
"{3: >1.2f} {4: >1.2f}".format(
resname,
resnumb,
rounded_avgprot,
rounded_sprob,
rounded_tprob,
))
pdb_content += "REMARK {text}\n".format(text=remark_line)
# print(resnumb, new_state, new_resname, remove_hs, state_prob, taut_prob)
return pdb_content, new_state_i, new_resname, remove_hs
outputname = Config.pypka_params["f_structure_out"]
pH = float(Config.pypka_params["f_structure_out_pH"])
ff_out = Config.pypka_params["ff_structure_out"]
ff_protomer = {
"amber": AMBER_protomers,
"gromos_cph": GROMOS_protomers
}[ff_out]
pdb_content = (
f"REMARK PypKa assigned protonation states @ pH {pH}\n"
"REMARK Residue Avg Prot State Prob Taut Prob\n")
new_states = {}
for site in sites:
resname = site.getName()
resnumb = site.res_number
molecule = site.molecule
chain = molecule.chain
(pdb_content, new_state, new_resname,
remove_hs) = getProtomerResname(pdb_content, site, pH, ff_protomer)
if resname in ("NTR", "CTR"):
new_resname = site.termini_resname
if chain not in new_states:
new_states[chain] = {}
new_states[chain][resnumb] = (resname, new_state, new_resname,
remove_hs)
new_pdb = pdb_content
counter = 0
tit_atoms = {}
other_atoms = {}
for molecule in molecules.values():
for atom_numb in molecule.atoms_tit_res:
if molecule.atoms_tit_res[atom_numb]:
tit_atoms[atom_numb] = molecule
else:
other_atoms[atom_numb] = molecule
in_delphi_pdb = {}
for line in delphi_input_content:
if line.startswith("ATOM "):
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
if chain not in in_delphi_pdb:
in_delphi_pdb[chain] = {}
if resnumb not in in_delphi_pdb[chain]:
in_delphi_pdb[chain][resnumb] = []
in_delphi_pdb[chain][resnumb].append(aname)
for line in delphi_input_content:
if line.startswith("ATOM "):
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
if anumb in tit_atoms.keys():
molecule = tit_atoms[anumb]
(oldresname, new_state, resname,
removeHs) = new_states[chain][resnumb]
if aname in removeHs:
continue
if (ff_out == "amber" and oldresname in gromos2amber
and new_state in gromos2amber[oldresname]
and aname in gromos2amber[oldresname][new_state]):
aname = gromos2amber[oldresname][new_state][aname]
elif anumb in other_atoms:
molecule = other_atoms[anumb]
else:
continue
if resnumb > TERMINAL_OFFSET:
termini_site = molecule.sites[resnumb]
resnumb -= TERMINAL_OFFSET
if resnumb in molecule.sites.keys():
_, ter_new_state, resname, ter_removeHs = new_states[
chain][resnumb]
else:
resname = termini_site.termini_resname
# print(new_pdb_line(anumb, aname, resname, resnumb, x, y, z).strip())
if resnumb in molecule.getCYS_bridges():
resname = "CYX"
counter += 1
new_pdb += new_pdb_line(counter,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
if chain in mainchain_Hs and resnumb in mainchain_Hs[chain]:
while len(mainchain_Hs[chain][resnumb]) > 0:
counter += 1
(aname, anumb, oldresname, chain, x, y,
z) = mainchain_Hs[chain][resnumb].pop()
if (resnumb not in in_delphi_pdb[chain]
or aname not in in_delphi_pdb[chain][resnumb]):
new_pdb += new_pdb_line(counter,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
del mainchain_Hs[chain][resnumb]
elif not line.startswith("ENDMDL"):
new_pdb += line
outputpqr = "leftovers.pqr"
logfile = "LOG_pdb2pqr_nontitrating"
if ff_out == "gromos_cph":
ff_out = "GROMOS"
mend_pdb(
Config.pypka_params["pdb2pqr_inputfile"],
outputpqr,
ff_out,
ff_out,
logfile=logfile,
)
os.system("rm -f input_clean_fixed.pdb")
with open(outputpqr) as f:
for line in f:
if line.startswith("ATOM "):
(
aname,
anumb,
resname,
chain,
resnumb,
x,
y,
z,
charge,
radius,
) = read_pqr_line(line)
if chain not in mainchain_Hs:
counter += 1
new_pdb += new_pdb_line(counter,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
to_remove = (logfile, outputpqr, Config.pypka_params["pdb2pqr_inputfile"])
for f in to_remove:
os.remove(f)
with open(outputname, "w") as f_new:
f_new.write(new_pdb)
def add_non_protein(pdbfile_origin,
add_to_pdb,
keep_membrane=False,
keep_ions=False):
new_file_body = ""
with open(add_to_pdb) as f:
for line in f:
if line.startswith("ATOM "):
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
last_anumb = anumb
last_resnumb = resnumb
# Read the original pdb with the membrane
with open(pdbfile_origin) as f:
for line in f:
if "ATOM " == line[0:5]:
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
if keep_membrane:
if resname in LIPID_RESIDUES:
last_anumb += 1
new_file_body += new_pdb_line(last_anumb,
aname,
resname,
resnumb,
x,
y,
z,
chain=" ")
if resname in list(Config.pypka_params.LIPIDS.values()):
aname, resname, to_include = convert_FF_atomnames(
aname, resname)
if to_include:
last_anumb += 1
resnumb += last_resnumb
new_file_body += new_pdb_line(
last_anumb,
aname,
resname,
resnumb,
x,
y,
z,
chain=" ",
)
if keep_ions and aname in IONS and resname == aname:
last_anumb += 1
resnumb += last_resnumb
new_file_body += new_pdb_line(last_anumb,
aname,
resname,
resnumb,
x,
y,
z,
chain=chain)
with open(add_to_pdb, "a") as f_new:
f_new.write(new_file_body)
def inputPDBCheck(filename, sites, clean_pdb):
"""
Returns: chains_length, chains_res
"""
if filename[-3:] in ("pdb", "pqr"):
filetype = "pdb"
elif filename[-3:] == "gro":
filetype = "gro"
else:
raise Exception("Input file must be either a pdb or a gro.")
chains_length = {}
chains_res = {chain: {} for chain in sites.keys()}
chains = []
if filetype == "pdb" and not clean_pdb:
new_gro_header = "CREATED within PyPka\n"
new_gro_body = ""
with open(filename) as f:
last_chain = ""
chain_length = 0
nline = 0
maxnlines = 0
atom_number = 0
for line in f:
nline += 1
atom_line = False
if filetype == "pdb":
if line.startswith("ATOM "):
atom_line = True
chain_length += 1
(aname, anumb, resname, chain, resnumb, x, y,
z) = read_pdb_line(line)
if chain not in chains:
chains.append(chain)
atom_number += 1
if not clean_pdb:
if (len(aname) > 2 and aname[1] == "H"
and aname[0] in ("1", "2")):
aname = aname[1:] + aname[0]
new_gro_body += new_gro_line(anumb, aname, resname,
resnumb, x / 10.0, y / 10,
z / 10)
elif line.startswith("CRYST1"):
tmp = line.split()[1:4]
box = (float(tmp[0]), float(tmp[1]), float(tmp[2]))
new_gro_footer = "{0:10.5f}{1:10.5f}{2:10.5f}\n".format(
box[0] / 10.0, box[1] / 10.0, box[2] / 10.0)
elif filetype == "gro":
if nline > 2 and nline < maxnlines:
(aname, anumb, resname, resnumb, x, y,
z) = read_gro_line(line)
chain = "A"
atom_line = True
elif nline == 2:
natoms = int(line.strip())
maxnlines = natoms + 3
if atom_line:
if chain_length == 1:
last_chain = chain
if chain != last_chain and chain_length != 1:
chains_length[last_chain] = chain_length
# chains_res[chain] = done[chain]
chain_length = 0
last_chain = chain
if (chain in sites and resnumb not in chains_res[chain]
and str(resnumb) in sites[chain]):
if Config.pypka_params["ffinput"] == "CHARMM":
if resname in ("HSD", "HSE", "HSP"):
resname = "HIS"
chains_res[chain][resnumb] = resname
# if filetype == 'pdb' and not clean_pdb:
# new_gro_header += '{0}\n'.format(atom_number)
# with open('TMP.gro', 'w') as f:
# f.write(new_gro_header + new_gro_body + new_gro_footer)
chains_length[last_chain] = chain_length
# chains_res[chain] = done[chain]
# tmp_chains_res is an ugly hack so that test cases hold
# TODO: remove tmp_chains_res and update tests
tmp_chains_res = {}
for chain in sites.keys():
if chain not in chains:
continue
tmp_chains_res[chain] = {}
for site in sites[chain]:
if site[-1] == "C":
resnumb = site[:-1]
tmp_chains_res[chain][resnumb] = "CTR"
elif site[-1] == "N":
resnumb = site[:-1]
tmp_chains_res[chain][resnumb] = "NTR"
chains_res[chain] = {**tmp_chains_res[chain], **chains_res[chain]}
skipped_sites = {}
for chain, resnumbs in sites.items():
if chain not in chains_res:
skipped_sites[chain] = resnumbs
continue
for resnumb in resnumbs:
skipped = False
if resnumb[-1] in "NC":
termini = "NTR" if resnumb[-1] == "N" else "CTR"
resnumb = resnumb[:-1]
if (resnumb not in chains_res[chain]
or chains_res[chain][resnumb] != termini):
print("{1} in chain '{0}' not found or not titratable.".
format(chain, termini))
else:
resnumb = int(resnumb)
if resnumb not in chains_res[chain].keys():
print(
"Residue #{1} in chain '{0}' not found or not titratable."
.format(chain, resnumb))
nsites = sum([len(res) for res in chains_res.values()])
if not nsites:
raise Exception(
"No titrable residues found. Please check the residue number and chain."
)
return chains_length, chains_res
