def create_methane_test(self, params, name):
# example: build some methanes
print "create_methane_test"
assy = self.win.assy
from geometry.VQT import V
from model.chunk import Chunk
from model.chem import Atom
mol = Chunk(assy, 'bug') # name is reset below!
n = max(params[0],1)
for x in range(n):
for y in range(2):
## build methane, much like make_Atom_and_bondpoints method does it
pos = V(x,y,0)
atm = Atom('C', pos, mol)
atm.make_bondpoints_when_no_bonds() # notices atomtype
mol.name = name
## assy.addmol(mol)
return mol
def _readpdb_new(assy,
filename,
isInsert = False,
showProgressDialog = False,
chainId = None):
"""
Read a Protein DataBank-format file into a single new chunk, which is
returned unless there are no atoms in the file, in which case a warning
is printed and None is returned. (The new chunk (if returned) is in assy,
but is not yet added into any Group or Part in assy -- caller must do that.)
Unless isInsert = True, set assy.filename to match the file we read,
even if we return None.
@param assy: The assembly.
@type assy: L{assembly}
@param filename: The PDB filename to read.
@type filename: string
@param isInsert: If True, the PDB file will be inserted into the current
assembly. If False (default), the PDB is opened as the
assembly.
@param isInsert: boolean
@param showProgressDialog: if True, display a progress dialog while reading
a file.
@type showProgressDialog: boolean
@return: A chunk containing the contents of the PDB file.
@rtype: L{Chunk}
@see: U{B{PDB File Format}<http://www.wwpdb.org/documentation/format23/v2.3.html>}
"""
from protein.model.Protein import is_water
def _finish_molecule():
"""
Perform some operations after reading entire PDB chain:
- rebuild (infer) bonds
- rename molecule to reflect a chain ID
- delete protein object if this is not a protein
- append the molecule to the molecule list
"""
if mol == water:
# Skip water, to be added explicitly at the end.
return
if mol.atoms:
###print "READING PDB ", (mol, numconects, chainId)
mol.name = pdbid.lower() + chainId
###idzialprint "SEQ = ", mol.protein.get_sequence_string()
###print "SEC = ", mol.protein.get_secondary_structure_string()
if mol.protein.count_c_alpha_atoms() == 0:
# If there is no C-alpha atoms, consider the chunk
# as a non-protein. But! Split it into individual
# hetero groups.
res_list = mol.protein.get_amino_acids()
assy.part.ensure_toplevel_group()
hetgroup = Group("Heteroatoms", assy, assy.part.topnode)
for res in res_list:
hetmol = Chunk(assy,
res.get_three_letter_code().replace(" ", "") + \
"[" + str(res.get_id()) + "]")
for atom in res.get_atom_list():
newatom = Atom(atom.element.symbol, atom.posn(), hetmol)
# New chunk - infer the bonds anyway (this is not
# correct, should first check connectivity read from
# the PDB file CONECT records).
inferBonds(hetmol)
hetgroup.addchild(hetmol)
mollist.append(hetgroup)
else:
#if numconects == 0:
# msg = orangemsg("PDB file has no bond info; inferring bonds")
# env.history.message(msg)
# # let user see message right away (bond inference can take significant
# # time) [bruce 060620]
# env.history.h_update()
# For protein - infer the bonds anyway.
inferBonds(mol)
mol.protein.set_chain_id(chainId)
mol.protein.set_pdb_id(pdbid)
if mol.atoms:
mollist.append(mol)
else:
env.history.message( redmsg( "Warning: Pdb file contained no atoms"))
env.history.h_update()
fi = open(filename,"rU")
lines = fi.readlines()
fi.close()
mollist = []
# Lists of secondary structure tuples (res_id, chain_id)
helix = []
sheet = []
turn = []
dir, nodename = os.path.split(filename)
if not isInsert:
assy.filename = filename
ndix = {}
mol = Chunk(assy, nodename)
mol.protein = Protein()
# Create a chunk for water molecules.
water = Chunk(assy, nodename)
numconects = 0
comment_text = ""
_read_rosetta_info = False
# Create a temporary PDB ID - it should be later extracted from the
# file header.
pdbid = nodename.replace(".pdb","").lower()
atomname_exceptions = {
"HB":"H", #k these are all guesses -- I can't find this documented
# anywhere [bruce 070410]
"CA":"C", #k these are all guesses -- I can't find this documented
## "HE":"H", ### REVIEW: I'm not sure about this one --
### leaving it out means it's read as Helium,
# but including it erroneously might prevent reading an actual Helium
# if that was intended.
# Guess for now: include it for ATOM but not HETATM. (So it's
# specialcased below, rather than being included in this table.)
# (Later: can't we use the case of the 'E' to distinguish it from He?)
"HN":"H",
}
# Create and display a Progress dialog while reading the MMP file.
# One issue with this implem is that QProgressDialog always displays
# a "Cancel" button, which is not hooked up. I think this is OK for now,
# but later we should either hook it up or create our own progress
# dialog that doesn't include a "Cancel" button. --mark 2007-12-06
if showProgressDialog:
_progressValue = 0
_progressFinishValue = len(lines)
win = env.mainwindow()
win.progressDialog.setLabelText("Reading file...")
win.progressDialog.setRange(0, _progressFinishValue)
_progressDialogDisplayed = False
_timerStart = time.time()
for card in lines:
key = card[:6].lower().replace(" ", "")
if key in ["atom", "hetatm"]:
## sym = capitalize(card[12:14].replace(" ", "").replace("_", ""))
# bruce 080508 revision (guess at a bugfix for reading NE1-saved
# pdb files):
# get a list of atomnames to try; use the first one we recognize.
# Note that full atom name is in columns 13-16 i.e. card[12:16];
# see http://www.wwpdb.org/documentation/format2.3-0108-us.pdf,
# page 156. The old code only looked at two characters,
# card[12:14] == columns 13-14, and discarded ' ' and '_',
# and capitalized (the first character only). The code as I revised
# it on 070410 also discarded digits, and handled HB, HE, HN
# (guesses) using the atomname_exceptions dict.
name4 = card[12:16].replace(" ", "").replace("_", "")
name3 = card[12:15].replace(" ", "").replace("_", "")
name2 = card[12:14].replace(" ", "").replace("_", "")
chainId = card[21]
resIdStr = card[22:26].replace(" ", "")
if resIdStr != "":
resId = int(resIdStr)
else:
resId = 0
resName = card[17:20]
sym = card[77:78]
alt = card[16] # Alternate location indicator
if alt != ' ' and \
alt != 'A':
# Skip non-standard alternate location
# This is not very safe test, it should preserve
# the remaining atoms. piotr 080715
continue
###ATOM 131 CB ARG A 18 104.359 32.924 58.573 1.00 36.93 C
def nodigits(name):
for bad in "0123456789":
name = name.replace(bad, "")
return name
atomnames_to_try = [
name4, # as seems best according to documentation
name3,
name2, # like old code
nodigits(name4),
nodigits(name3),
nodigits(name2) # like code as revised on 070410
]
# First, look at 77-78 field - it should include an element symbol.
foundit = False
try:
PeriodicTable.getElement(sym)
except:
pass
else:
foundit = True
if not foundit:
for atomname in atomnames_to_try:
atomname = atomname_exceptions.get(atomname, atomname)
if atomname[0] == 'H' and key == "atom":
atomname = "H" # see comment in atomname_exceptions
sym = capitalize(atomname) # turns either 'he' or 'HE' into 'He'
try:
PeriodicTable.getElement(sym)
except:
# note: this typically fails with AssertionError
# (not e.g. KeyError) [bruce 050322]
continue
else:
foundit = True
break
pass
if not foundit:
msg = "Warning: Pdb file: will use Carbon in place of unknown element %s in: %s" \
% (name4, card)
print msg #bruce 070410 added this print
env.history.message( redmsg( msg ))
##e It would probably be better to create a fake atom, so the
# CONECT records would still work.
#bruce 080508 let's do that:
sym = "C"
# Better still might be to create a fake element,
# so we could write out the pdb file again
# (albeit missing lots of info). [bruce 070410 comment]
# Note: an advisor tells us:
# PDB files sometimes encode atomtypes,
# using C_R instead of C, for example, to represent sp2
# carbons.
# That particular case won't trigger this exception, since we
# only look at 2 characters [eventually, after trying more, as of 080508],
# i.e. C_ in that case. It would be better to realize this means
# sp2 and set the atomtype here (and perhaps then use it when
# inferring bonds, which we do later if the file doesn't have
# any bonds). [bruce 060614/070410 comment]
_is_water = is_water(resName, name4)
if _is_water:
tmpmol = mol
mol = water
# Now the element name is in sym.
xyz = map(float, [card[30:38], card[38:46], card[46:54]] )
n = int(card[6:11])
a = Atom(sym, A(xyz), mol)
ndix[n] = a
if not _is_water:
mol.protein.add_pdb_atom(a,
name4,
resId,
resName)
# Assign secondary structure.
if (resId, chainId) in helix:
mol.protein.assign_helix(resId)
if (resId, chainId) in sheet:
mol.protein.assign_strand(resId)
if (resId, chainId) in turn:
mol.protein.assign_turn(resId)
if mol == water:
mol = tmpmol
elif key == "conect":
try:
a1 = ndix[int(card[6:11])]
except:
#bruce 050322 added this level of try/except and its message;
# see code below for at least two kinds of errors this might
# catch, but we don't try to distinguish these here. BTW this
# also happens as a consequence of not finding the element
# symbol, above, since atoms with unknown elements are not
# created.
env.history.message( redmsg( "Warning: Pdb file: can't find first atom in CONECT record: %s" % (card,) ))
else:
for i in range(11, 70, 5):
try:
a2 = ndix[int(card[i:i+5])]
except ValueError:
# bruce 050323 comment:
# we assume this is from int('') or int(' ') etc;
# this is the usual way of ending this loop.
break
except KeyError:
#bruce 050322-23 added history warning for this,
# assuming it comes from ndix[] lookup.
env.history.message( redmsg( "Warning: Pdb file: can't find atom %s in: %s" % (card[i:i+5], card) ))
continue
bond_atoms(a1, a2)
numconects += 1
elif key == "ter":
# Finish the current molecule.
_finish_molecule()
# Discard the original molecule and create a new one.
mol = Chunk(assy, nodename)
mol.protein = Protein()
numconects = 0
elif key == "header":
# Extract PDB ID from the header string.
pdbid = card[62:66].lower()
comment_text += card
elif key == "compnd":
comment_text += card
elif key == "remark":
comment_text += card
elif key == "model":
# Check out the MODEL record, ignore everything other than MODEL 1.
# This behavior has to be optional and set via User Preference.
# piotr 080714
model_id = int(card[6:20])
if model_id > 1:
# Skip remaining part of the file.
break
elif key in ["helix", "sheet", "turn"]:
# Read secondary structure information.
if key == "helix":
begin = int(card[22:25])
end = int(card[34:37])
chainId = card[19]
for s in range(begin, end+1):
helix.append((s, chainId))
elif key == "sheet":
begin = int(card[23:26])
end = int(card[34:37])
chainId = card[21]
for s in range(begin, end+1):
sheet.append((s, chainId))
elif key == "turn":
begin = int(card[23:26])
end = int(card[34:37])
chainId = card[19]
for s in range(begin, end+1):
turn.append((s, chainId))
else:
if card[7:15] == "ntrials:":
_read_rosetta_info = True
comment_text += "Rosetta Scoring Analysis\n"
if _read_rosetta_info:
comment_text += card
if showProgressDialog: # Update the progress dialog.
_progressValue += 1
if _progressValue >= _progressFinishValue:
win.progressDialog.setLabelText("Building model...")
elif _progressDialogDisplayed:
win.progressDialog.setValue(_progressValue)
else:
_timerDuration = time.time() - _timerStart
if _timerDuration > 0.25:
# Display progress dialog after 0.25 seconds
win.progressDialog.setValue(_progressValue)
_progressDialogDisplayed = True
if showProgressDialog: # Make the progress dialog go away.
win.progressDialog.setValue(_progressFinishValue)
_finish_molecule()
if water.atoms:
# Check if there are any water molecules
water.name = "Solvent"
# The water should be hidden by default.
water.hide()
mollist.append(water)
return (mollist, comment_text)
