def write(self, selection, frame=None):
"""Write selection at current trajectory frame to file.
write(selection,frame=FRAME)
selection MDAnalysis AtomGroup
frame optionally move to frame FRAME
"""
u = selection.universe
if frame is not None:
u.trajectory[frame] # advance to frame
else:
try:
frame = u.trajectory.ts.frame
except AttributeError:
frame = 1 # should catch cases when we are analyzing a single PDB (?)
atoms = selection.atoms # make sure to use atoms (Issue 46)
coor = atoms.coordinates() # can write from selection == Universe (Issue 49)
with util.openany(self.filename, 'w') as self.crd:
self._TITLE("FRAME " + str(frame) + " FROM " + str(u.trajectory.filename))
self._TITLE("")
self._NUMATOMS(len(atoms))
current_resid = 0
for i, atom in enumerate(atoms):
if atoms[i].resid != atoms[i - 1].resid:
# note that this compares first and LAST atom on first iteration... but it works
current_resid += 1
self._ATOM(serial=i + 1, resSeq=atom.resid, resName=atom.resname, name=atom.name,
x=coor[i, 0], y=coor[i, 1], z=coor[i, 2], chainID=atom.segid,
tempFactor=atom.bfactor, TotRes=current_resid, numatoms=len(atoms))
def parse(self):
"""Parse CHARMM/NAMD/XPLOR PSF_ file *filename*.
:Returns: MDAnalysis internal *structure* dict as defined here.
"""
# Open and check psf validity
with openany(self.filename, 'r') as psffile:
header = psffile.next()
if header[:3] != "PSF":
err = ("{} is not valid PSF file (header = {})"
"".format(self.filename, header))
logger.error(err)
raise ValueError(err)
header_flags = header[3:].split()
if "NAMD" in header_flags:
self._format = "NAMD" # NAMD/VMD
elif "EXT" in header_flags:
self._format = "EXTENDED" # CHARMM
else:
self._format = "STANDARD" # CHARMM
psffile.next()
title = psffile.next().split()
if not (title[1] == "!NTITLE"):
err = "{} is not a valid PSF file".format(psffile.name)
logger.error(err)
raise ValueError(err)
# psfremarks = [psffile.next() for i in range(int(title[0]))]
for _ in range(int(title[0])):
psffile.next()
logger.debug("PSF file {}: format {}"
"".format(psffile.name, self._format))
structure = {}
sections = (
("_atoms", ("NATOM", 1, 1, self._parseatoms)),
("_bonds", ("NBOND", 2, 4, self._parsesection)),
("_angles", ("NTHETA", 3, 3, self._parsesection)),
("_dihe", ("NPHI", 4, 2, self._parsesection)),
("_impr", ("NIMPHI", 4, 2, self._parsesection)),
("_donors", ("NDON", 2, 4, self._parsesection)),
("_acceptors", ("NACC", 2, 4, self._parsesection))
)
try:
for attr, info in sections:
psffile.next()
structure[attr] = self._parse_sec(psffile, info)
except StopIteration:
# Reached the end of the file before we expected
if "_atoms" not in structure:
err = ("The PSF file didn't contain the required"
" section of NATOM")
logger.error(err)
raise ValueError(err)
# Who cares about the rest
return structure
def __init__(self, crdfilename, convert_units=None, **kwargs):
# EXT:
# (i10,2x,a) natoms,'EXT'
# (2I10,2X,A8,2X,A8,3F20.10,2X,A8,2X,A8,F20.10)
# iatom,ires,resn,typr,x,y,z,segid,rid,wmain
# standard:
# (i5) natoms
# (2I5,1X,A4,1X,A4,3F10.5,1X,A4,1X,A4,F10.5)
# iatom,ires,resn,typr,x,y,z,segid,orig_resid,wmain
self.crdfilename = crdfilename
self.filename = self.crdfilename
if convert_units is None:
# Note: not used at the moment in CRDReader/Writer
convert_units = MDAnalysis.core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
coords_list = []
with util.openany(crdfilename, 'r') as crdfile:
extended = False
natoms = 0
for linenum, line in enumerate(crdfile):
if line.strip().startswith('*') or line.strip() == "":
continue # ignore TITLE and empty lines
fields = line.split()
if len(fields) <= 2:
# should be the natoms line
natoms = int(fields[0])
extended = (fields[-1] == 'EXT')
continue
# process coordinates
try:
if extended:
coords_list.append(
numpy.array(map(float, line[45:100].split()[0:3])))
else:
coords_list.append(
numpy.array(map(float, line[20:50].split()[0:3])))
except:
raise FormatError("Check CRD format at line %d: %s" %
(linenum, line.rstrip()))
self.numatoms = len(coords_list)
self.numframes = 1
self.fixed = 0 # parse wmain field for fixed atoms?
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
self.ts = self._Timestep(numpy.array(coords_list))
self.ts.frame = 1 # 1-based frame number
# if self.convert_units:
# self.convert_pos_from_native(self.ts._pos) # in-place !
# sanity check
if self.numatoms != natoms:
raise FormatError(
"Found %d coordinates in %r but the header claims that there "
"should be %d coordinates." %
(self.numatoms, self.filename, natoms))
def run(self,
store=True,
force=False,
start_frame=1,
end_frame=None,
step_value=1):
"""Analyze trajectory and produce timeseries.
Stores results in :attr:`ContactAnalysis1.timeseries` (if store=True)
and writes them to a data file. The average q is written to a second
data file.
*start_frame*
The value of the first frame number in the trajectory to be used (default: frame 1)
*end_frame*
The value of the last frame number in the trajectory to be used (default: None -- use all frames)
*step_value*
The number of frames to skip during trajectory iteration (default: use every frame)
"""
if self.output_exists(force=force):
import warnings
warnings.warn(
"File %r already exists, loading it INSTEAD of trajectory %r. "
"Use force=True to overwrite the output file. " %
(self.output, self.universe.trajectory.filename))
self.load(self.output)
return None
with openany(self.output, 'w') as out:
out.write("# q1 analysis\n# nref = %d\n" % (self.nref))
out.write("# frame q1 n1\n")
records = []
self.qavg *= 0 # average contact existence
A, B = self.selections
# determine the end_frame value to use:
total_frames = self.universe.trajectory.numframes
if not end_frame:
# use the total number of frames in trajectory if no final value specified
end_frame = total_frames
for ts in self.universe.trajectory[
start_frame:end_frame:step_value]:
frame = ts.frame
# use pre-allocated distance array to save a little bit of time
MDAnalysis.core.distances.distance_array(A.coordinates(),
B.coordinates(),
result=self.d)
self.qarray(self.d, out=self.q)
n1, q1 = self.qN(self.q, out=self._qtmp)
self.qavg += self.q
if store:
records.append((frame, q1, n1))
out.write("%(frame)4d %(q1)8.6f %(n1)5d\n" % vars())
if store:
self.timeseries = numpy.array(records).T
numframes = len(range(total_frames)[start_frame:end_frame:step_value])
self.qavg /= numframes
numpy.savetxt(self.outarray, self.qavg, fmt="%8.6f")
return self.output
def parse(self):
"""Parse CHARMM/NAMD/XPLOR PSF_ file *filename*.
:Returns: MDAnalysis internal *structure* dict as defined here.
"""
# Open and check psf validity
with openany(self.filename, 'r') as psffile:
header = psffile.next()
if header[:3] != "PSF":
err = ("{} is not valid PSF file (header = {})"
"".format(self.filename, header))
logger.error(err)
raise ValueError(err)
header_flags = header[3:].split()
if "NAMD" in header_flags:
self._format = "NAMD" # NAMD/VMD
elif "EXT" in header_flags:
self._format = "EXTENDED" # CHARMM
else:
self._format = "STANDARD" # CHARMM
psffile.next()
title = psffile.next().split()
if not (title[1] == "!NTITLE"):
err = "{} is not a valid PSF file".format(psffile.name)
logger.error(err)
raise ValueError(err)
# psfremarks = [psffile.next() for i in range(int(title[0]))]
for _ in range(int(title[0])):
psffile.next()
logger.debug("PSF file {}: format {}"
"".format(psffile.name, self._format))
structure = {}
sections = (("_atoms", ("NATOM", 1, 1, self._parseatoms)),
("_bonds", ("NBOND", 2, 4, self._parsesection)),
("_angles", ("NTHETA", 3, 3, self._parsesection)),
("_dihe", ("NPHI", 4, 2, self._parsesection)),
("_impr", ("NIMPHI", 4, 2, self._parsesection)),
("_donors", ("NDON", 2, 4, self._parsesection)),
("_acceptors", ("NACC", 2, 4, self._parsesection)))
try:
for attr, info in sections:
psffile.next()
structure[attr] = self._parse_sec(psffile, info)
except StopIteration:
# Reached the end of the file before we expected
if "_atoms" not in structure:
err = ("The PSF file didn't contain the required"
" section of NATOM")
logger.error(err)
raise ValueError(err)
# Who cares about the rest
return structure
def parse(self):
"""Parse GRO file *filename* and return the dict `structure`.
Only reads the list of atoms.
:Returns: MDAnalysis internal *structure* dict
.. SeeAlso:: The *structure* dict is defined in
:func:`MDAnalysis.topology.base`.
"""
atom_iter = 0
atoms = []
with openany(self.filename, "r") as grofile:
segid = "SYSTEM"
for line in grofile:
try:
resid, resname, name = int(
line[0:5]), line[5:10].strip(), line[10:15].strip()
# guess based on atom name
elem = guess_atom_element(name)
atype = elem
mass = get_atom_mass(elem)
charge = guess_atom_charge(name)
# segid = "SYSTEM"
# ignore coords and velocities, they can be read by coordinates.GRO
# Not currently doing anything with other lines
except (ValueError, IndexError):
pass
# if linenum == 0:
# Header comment
#hdr_cmt = line
#pass
#elif linenum == 1:
# Header: number of particles
#hdr_np = int(line)
# A bit dodgy; should find a better way
# of locating the box_vectors line
# pass
#else:
#ftr_box = line If the line can't
# otherwise be read properly, then this
# probably indicates a problem with the
# gro line, and an error will be raised
# pass
except:
raise IOError(
"Couldn't read the following line of the .gro file:\n"
"{}".format(line))
else:
# Just use the atom_iter (counting from 0) rather than
# the number in the .gro file (which wraps at 99999)
atoms.append(
Atom(atom_iter, name, atype, resname, resid, segid,
mass, charge))
atom_iter += 1
structure = {'_atoms': atoms}
return structure
def __init__(self, filename, convert_units=None, **kwargs):
"""Read coordinates from *filename*.
*filename* can be a gzipped or bzip2ed compressed PDBQT file.
"""
self.filename = filename
if convert_units is None:
convert_units = MDAnalysis.core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
# Ugly inner method: moved outside of for-loop below
def _c(start, stop, typeclass=float):
return self._col(line, start, stop, typeclass=typeclass)
coords = []
atoms = []
unitcell = numpy.zeros(6, dtype=numpy.float32)
with util.openany(filename, 'r') as pdbfile:
for line in pdbfile:
if line[:4] == 'END\n': # Should only break at the 'END' of a model definition not
# and prevent premature exit for a torsion termination, eg, ENDBRANCH
break
if line[:6] == 'CRYST1':
A, B, C = _c(7, 15), _c(16, 24), _c(25, 33)
alpha, beta, gamma = _c(34, 40), _c(41, 47), _c(48, 54)
unitcell[:] = A, B, C, alpha, beta, gamma
if line[:6] in ('ATOM ', 'HETATM'):
# directly use COLUMNS from PDB/PDBQT spec
serial = _c(7, 11, int)
name = _c(13, 16, str).strip()
resName = _c(18, 21, str).strip()
chainID = _c(22, 22, str) # empty chainID is a single space ' '!
resSeq = _c(23, 26, int)
x, y, z = _c(31, 38), _c(39, 46), _c(47, 54)
occupancy = _c(55, 60)
tempFactor = _c(61, 66)
partialCharge = _c(67, 76, str).strip() # PDBQT partial charge
atomtype = _c(77, 80, str).strip() # PDBQT atom type
coords.append((x, y, z))
atoms.append(
(serial, name, resName, chainID, resSeq, occupancy, tempFactor, partialCharge, atomtype))
self.numatoms = len(coords)
self.ts = self._Timestep(numpy.array(coords, dtype=numpy.float32))
self.ts._unitcell[:] = unitcell
self.ts.frame = 1 # 1-based frame number
if self.convert_units:
self.convert_pos_from_native(self.ts._pos) # in-place !
self.convert_pos_from_native(self.ts._unitcell[:3]) # in-place ! (only lengths)
self.numframes = 1
self.fixed = 0
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
# hack for PDBQTParser:
self._atoms = numpy.rec.fromrecords(atoms,
names="serial,name,resName,chainID,resSeq,occupancy,tempFactor,"
"partialCharge,type")
def writePDB(self, filename):
"""Export coordinates to a simple PDB file."""
atom_format = "%6s%.5s %4s %4s %.4s %8.3f%8.3f%8.3f%6.2f%6.2f %2s \n"
p = self.positions
with openany(filename, 'w') as file:
for i, atom in enumerate(self.sections["Atoms"]):
line = [
"ATOM ", str(i + 1), 'XXXX', 'TEMP', str(atom.type + 1), p[i, 0], p[i, 1], p[i, 2], 0.0, 0.0,
str(atom.type)]
file.write(atom_format % tuple(line))
def parse(self):
"""Parse GRO file *filename* and return the dict `structure`.
Only reads the list of atoms.
:Returns: MDAnalysis internal *structure* dict
.. SeeAlso:: The *structure* dict is defined in
:func:`MDAnalysis.topology.base`.
"""
atom_iter = 0
atoms = []
with openany(self.filename, "r") as grofile:
segid = "SYSTEM"
for line in grofile:
try:
resid, resname, name = int(line[0:5]), line[5:10].strip(), line[10:15].strip()
# guess based on atom name
elem = guess_atom_element(name)
atype = elem
mass = get_atom_mass(elem)
charge = guess_atom_charge(name)
# segid = "SYSTEM"
# ignore coords and velocities, they can be read by coordinates.GRO
# Not currently doing anything with other lines
except (ValueError, IndexError):
pass
# if linenum == 0:
# Header comment
#hdr_cmt = line
#pass
#elif linenum == 1:
# Header: number of particles
#hdr_np = int(line)
# A bit dodgy; should find a better way
# of locating the box_vectors line
# pass
#else:
#ftr_box = line If the line can't
# otherwise be read properly, then this
# probably indicates a problem with the
# gro line, and an error will be raised
# pass
except:
raise IOError("Couldn't read the following line of the .gro file:\n"
"{}".format(line))
else:
# Just use the atom_iter (counting from 0) rather than
# the number in the .gro file (which wraps at 99999)
atoms.append(Atom(atom_iter, name, atype, resname, resid,
segid, mass, charge))
atom_iter += 1
structure = {'_atoms':atoms}
return structure
def load(self, filename):
"""Load the data file."""
from MDAnalysis.core.util import openany
records = []
with openany(filename) as data:
for line in data:
if line.startswith('#'):
continue
records.append(map(float, line.split()))
self.timeseries = numpy.array(records).T
def load(self, filename):
"""Load the data file."""
from MDAnalysis.core.util import openany
records = []
with openany(filename) as data:
for line in data:
if line.startswith('#'):
continue
records.append(map(float, line.split()))
self.timeseries = numpy.array(records).T
def __init__(self, crdfilename, convert_units=None, **kwargs):
# EXT:
# (i10,2x,a) natoms,'EXT'
# (2I10,2X,A8,2X,A8,3F20.10,2X,A8,2X,A8,F20.10)
# iatom,ires,resn,typr,x,y,z,segid,rid,wmain
# standard:
# (i5) natoms
# (2I5,1X,A4,1X,A4,3F10.5,1X,A4,1X,A4,F10.5)
# iatom,ires,resn,typr,x,y,z,segid,orig_resid,wmain
self.crdfilename = crdfilename
self.filename = self.crdfilename
if convert_units is None:
# Note: not used at the moment in CRDReader/Writer
convert_units = MDAnalysis.core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
coords_list = []
with util.openany(crdfilename, 'r') as crdfile:
extended = False
natoms = 0
for linenum, line in enumerate(crdfile):
if line.strip().startswith('*') or line.strip() == "":
continue # ignore TITLE and empty lines
fields = line.split()
if len(fields) <= 2:
# should be the natoms line
natoms = int(fields[0])
extended = (fields[-1] == 'EXT')
continue
# process coordinates
try:
if extended:
coords_list.append(numpy.array(map(float, line[45:100].split()[0:3])))
else:
coords_list.append(numpy.array(map(float, line[20:50].split()[0:3])))
except:
raise FormatError("Check CRD format at line %d: %s" % (linenum, line.rstrip()))
self.numatoms = len(coords_list)
self.numframes = 1
self.fixed = 0 # parse wmain field for fixed atoms?
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
self.ts = self._Timestep(numpy.array(coords_list))
self.ts.frame = 1 # 1-based frame number
# if self.convert_units:
# self.convert_pos_from_native(self.ts._pos) # in-place !
# sanity check
if self.numatoms != natoms:
raise FormatError("Found %d coordinates in %r but the header claims that there "
"should be %d coordinates." % (self.numatoms, self.filename, natoms))
def __init__(self, filename, convert_units=None, **kwargs):
"""Read coordinates from *filename*.
*filename* can be a gzipped or bzip2ed compressed PDB file.
If the pdb file contains multiple MODEL records then it is
read as a trajectory where the MODEL numbers correspond to
frame numbers. Therefore, the MODEL numbers must be a sequence
of integers (typically starting at 1 or 0).
"""
self.filename = filename
if convert_units is None:
convert_units = core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
# = NOTE to clear up confusion over 0-based vs 1-based frame numbering =
# self.frame is 1-based for this Reader, which matches the behavior of
# the MODEL record in a typical multi-model PDB file. If the MODEL
# record is 0-based, this is accounted for by __init__.
# self._read_frame assumes that it is passed a 0-based frame number, so
# that it functions as expected when slicing is used.
blocks = []
with util.openany(filename) as f:
for i, line in enumerate(f):
# found new molecules
if "@<TRIPOS>MOLECULE" in line:
blocks.append({"start_line": i, "lines": []})
blocks[-1]["lines"].append(line)
block = blocks[0]
sections, coords = self.parse_block(block)
self.numatoms = len(coords)
self.ts = self._Timestep(np.array(coords, dtype=np.float32))
self.ts.frame = 1 # 1-based frame number as starting frame
if self.convert_units:
self.convert_pos_from_native(self.ts._pos) # in-place !
self.convert_pos_from_native(self.ts._unitcell[:3]) # in-place ! (only lengths)
self.molecule = {}
self.substructure = {}
self.frames = blocks
self.numframes = len(blocks)
self.fixed = 0
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
def run(self, store=True, force=False, start_frame=1, end_frame=None, step_value=1):
"""Analyze trajectory and produce timeseries.
Stores results in :attr:`ContactAnalysis1.timeseries` (if store=True)
and writes them to a data file. The average q is written to a second
data file.
*start_frame*
The value of the first frame number in the trajectory to be used (default: frame 1)
*end_frame*
The value of the last frame number in the trajectory to be used (default: None -- use all frames)
*step_value*
The number of frames to skip during trajectory iteration (default: use every frame)
"""
if self.output_exists(force=force):
import warnings
warnings.warn("File %r already exists, loading it INSTEAD of trajectory %r. "
"Use force=True to overwrite the output file. " %
(self.output, self.universe.trajectory.filename))
self.load(self.output)
return None
with openany(self.output, 'w') as out:
out.write("# q1 analysis\n# nref = %d\n" % (self.nref))
out.write("# frame q1 n1\n")
records = []
self.qavg *= 0 # average contact existence
A, B = self.selections
# determine the end_frame value to use:
total_frames = self.universe.trajectory.numframes
if not end_frame:
# use the total number of frames in trajectory if no final value specified
end_frame = total_frames
for ts in self.universe.trajectory[start_frame:end_frame:step_value]:
frame = ts.frame
# use pre-allocated distance array to save a little bit of time
MDAnalysis.core.distances.distance_array(A.coordinates(), B.coordinates(), result=self.d)
self.qarray(self.d, out=self.q)
n1, q1 = self.qN(self.q, out=self._qtmp)
self.qavg += self.q
if store:
records.append((frame, q1, n1))
out.write("%(frame)4d %(q1)8.6f %(n1)5d\n" % vars())
if store:
self.timeseries = numpy.array(records).T
numframes = len(range(total_frames)[start_frame:end_frame:step_value])
self.qavg /= numframes
numpy.savetxt(self.outarray, self.qavg, fmt="%8.6f")
return self.output
def read_DATA_timestep(self, ts):
"""Read a DATA file and try and extract:
- positions
- velocities (optional)
- box information
Fills this into the Timestep object and returns it
.. versionadded:: 0.9.0
"""
read_atoms = False
read_velocities = False
with openany(self.filename, 'r') as psffile:
nitems, ntypes, box = self._parse_header(psffile)
# lammps box: xlo, xhi, ylo, yhi, zlo, zhi
lx = box[1] - box[0]
ly = box[3] - box[2]
lz = box[5] - box[4]
# mda unitcell: A alpha B beta gamma C
ts._unitcell[[0, 1, 2]] = lx, ly, lz
ts._unitcell[[3, 4, 5]] = 90.0
while not (read_atoms & read_velocities):
try:
section = psffile.next().strip().split()[0]
except IndexError: # blank lines don't split
section = ''
except StopIteration:
break
if section == 'Atoms':
self._parse_pos(psffile, ts._pos)
read_atoms = True
elif section == 'Velocities':
ts._velocities = numpy.zeros((ts.numatoms, 3),
dtype=numpy.float32, order='F')
self._parse_vel(psffile, ts._velocities)
read_velocities = True
elif len(section) > 0:
self._skip_section(psffile)
else:
continue
if not read_atoms: # Reaches here if StopIteration hit
raise IOError("Position information not found")
return ts
def writePSF(self, filename, names=None):
"""Export topology information to a simple PSF file."""
# Naveen formatted -- works with MDAnalysis verison 52
# psf_atom_format = " %5d %-4s %-4d %-4s %-4s %-4s %10.6f %7.4f %1d\n"
# Liz formatted -- works with MDAnalysis verison 59
# psf_atom_format = "%8d %4.4s %-4.4s %-4.4s %-4.4s %-4.4s %16.8e %1s %-7.4f %7.7s %s\n"
# Oli formatted -- works with MDAnalysis verison 81
psf_atom_format = "%8d %4s %-4s %4s %-4s% 4s %-14.6f%-14.6f%8s\n"
with openany(filename, "w") as file:
file.write("PSF\n\n")
file.write(string.rjust("0", 8) + " !NTITLE\n\n")
file.write(string.rjust(str(len(self.sections["Atoms"])), 8) + " !NATOM\n")
# print self.sections["Masses"]
for i, atom in enumerate(self.sections["Atoms"]):
if names is not None:
resname, atomname = names[i]
else:
resname, atomname = "TEMP", "XXXX"
for j, liz in enumerate(self.sections["Masses"]):
liz = liz[0]
# print j+1, atom.type, liz
if j + 1 == atom.type:
line = [
i + 1,
"TEMP",
str(atom.chainid),
resname,
atomname,
str(atom.type + 1),
atom.charge,
float(liz),
0.0,
]
else:
continue
# print line
file.write(psf_atom_format % tuple(line))
file.write("\n")
num_bonds = len(self.sections["Bonds"])
bond_list = self.sections["Bonds"]
file.write(string.rjust(str(num_bonds), 8) + " !NBOND\n")
for index in range(0, num_bonds, 4):
try:
bonds = bond_list[index : index + 4]
except IndexError:
bonds = bond_list[index:-1]
bond_line = map(lambda bond: string.rjust(str(bond[1]), 8) + string.rjust(str(bond[2]), 8), bonds)
file.write("".join(bond_line) + "\n")
def parse(self):
"""Parse CRD file *filename* and return the dict `structure`.
Only reads the list of atoms.
:Returns: MDAnalysis internal *structure* dict
.. SeeAlso:: The *structure* dict is defined in
`MDAnalysis.topology`
"""
extformat = FORTRANReader(
'2I10,2X,A8,2X,A8,3F20.10,2X,A8,2X,A8,F20.10')
stdformat = FORTRANReader('2I5,1X,A4,1X,A4,3F10.5,1X,A4,1X,A4,F10.5')
atoms = []
atom_serial = 0
with openany(self.filename) as crd:
for linenum, line in enumerate(crd):
# reading header
if line.split()[0] == '*':
continue
elif line.split()[-1] == 'EXT' and bool(int(
line.split()[0])) is True:
r = extformat
continue
elif line.split()[0] == line.split(
)[-1] and line.split()[0] != '*':
r = stdformat
continue
# anything else should be an atom
try:
serial, TotRes, resName, name, x, y, z, chainID, resSeq, tempFactor = r.read(
line)
except:
raise ValueError("Check CRD format at line {}: {}".format(
linenum, line.rstrip()))
atomtype = guess_atom_type(name)
mass = guess_atom_mass(name)
charge = guess_atom_charge(name)
atoms.append(
Atom(atom_serial, name, atomtype, resName, TotRes, chainID,
mass, charge))
atom_serial += 1
structure = {}
structure["_atoms"] = atoms
return structure
def read_DATA_timestep(self, ts):
"""Read a DATA file and try and extract:
- positions
- velocities (optional)
- box information
Fills this into the Timestep object and returns it
.. versionadded:: 0.9.0
"""
read_atoms = False
read_velocities = False
with openany(self.filename, "r") as psffile:
nitems, ntypes, box = self._parse_header(psffile)
# lammps box: xlo, xhi, ylo, yhi, zlo, zhi
lx = box[1] - box[0]
ly = box[3] - box[2]
lz = box[5] - box[4]
# mda unitcell: A alpha B beta gamma C
ts._unitcell[[0, 1, 2]] = lx, ly, lz
ts._unitcell[[3, 4, 5]] = 90.0
while not (read_atoms & read_velocities):
try:
section = psffile.next().strip().split()[0]
except IndexError: # blank lines don't split
section = ""
except StopIteration:
break
if section == "Atoms":
self._parse_pos(psffile, ts._pos)
read_atoms = True
elif section == "Velocities":
ts._velocities = numpy.zeros((ts.numatoms, 3), dtype=numpy.float32, order="F")
self._parse_vel(psffile, ts._velocities)
read_velocities = True
elif len(section) > 0:
self._skip_section(psffile)
else:
continue
if not read_atoms: # Reaches here if StopIteration hit
raise IOError("Position information not found")
return ts
def load(self, filename):
"""Load the data file."""
from MDAnalysis.core.util import openany
records = []
with openany(filename) as data:
for line in data:
if line.startswith('#'):
continue
records.append(map(float, line.split()))
self.timeseries = numpy.array(records).T
try:
self.qavg = numpy.loadtxt(self.outarray)
except IOError as err:
if err.errno != errno.ENOENT:
raise
def load(self, filename):
"""Load the data file."""
from MDAnalysis.core.util import openany
records = []
with openany(filename) as data:
for line in data:
if line.startswith('#'):
continue
records.append(map(float, line.split()))
self.timeseries = numpy.array(records).T
try:
self.qavg = numpy.loadtxt(self.outarray)
except IOError as err:
if err.errno != errno.ENOENT:
raise
def __init__(self, filename, convert_units=None, **kwargs):
"""Read coordinates from *filename*.
*filename* can be a gzipped or bzip2ed compressed PQR_ file.
.. _PQR:
http://www.poissonboltzmann.org/file-formats/biomolecular-structurw/pqr
"""
self.filename = filename
if convert_units is None:
convert_units = MDAnalysis.core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
coords = []
atoms = []
unitcell = numpy.zeros(6, dtype=numpy.float32)
segID = '' # use empty string (not in PQR), PQRParsers sets it to SYSTEM
with util.openany(filename, 'r') as pqrfile:
for line in pqrfile:
if line[:6] in ('ATOM ', 'HETATM'):
fields = line.split()
try:
recordName, serial, name, resName, chainID, resSeq, x, y, z, charge, radius = fields
except ValueError:
# files without the chainID
recordName, serial, name, resName, resSeq, x, y, z, charge, radius = fields
chainID = ''
coords.append((float(x), float(y), float(z)))
atoms.append(
(int(serial), name, resName, chainID, int(resSeq), float(charge), float(radius), segID))
self.numatoms = len(coords)
self.ts = self._Timestep(numpy.array(coords, dtype=numpy.float32))
self.ts._unitcell[:] = unitcell
self.ts.frame = 1 # 1-based frame number
if self.convert_units:
self.convert_pos_from_native(self.ts._pos) # in-place !
self.convert_pos_from_native(self.ts._unitcell[:3]) # in-place ! (only lengths)
self.numframes = 1
self.fixed = 0
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
# hack for PQRParser:
self._atoms = numpy.rec.fromrecords(atoms, names="serial,name,resName,chainID,resSeq,charge,radius,segID")
def parse(self):
"""Parse CRD file *filename* and return the dict `structure`.
Only reads the list of atoms.
:Returns: MDAnalysis internal *structure* dict
.. SeeAlso:: The *structure* dict is defined in
`MDAnalysis.topology`
"""
extformat = FORTRANReader('2I10,2X,A8,2X,A8,3F20.10,2X,A8,2X,A8,F20.10')
stdformat = FORTRANReader('2I5,1X,A4,1X,A4,3F10.5,1X,A4,1X,A4,F10.5')
atoms = []
atom_serial = 0
with openany(self.filename) as crd:
for linenum, line in enumerate(crd):
# reading header
if line.split()[0] == '*':
continue
elif line.split()[-1] == 'EXT' and bool(int(line.split()[0])) is True:
r = extformat
continue
elif line.split()[0] == line.split()[-1] and line.split()[0] != '*':
r = stdformat
continue
# anything else should be an atom
try:
serial, TotRes, resName, name, x, y, z, chainID, resSeq, tempFactor = r.read(line)
except:
raise ValueError("Check CRD format at line {}: {}".format(
linenum, line.rstrip()))
atomtype = guess_atom_type(name)
mass = guess_atom_mass(name)
charge = guess_atom_charge(name)
atoms.append(Atom(atom_serial, name, atomtype, resName, TotRes, chainID, mass, charge))
atom_serial += 1
structure = {}
structure["_atoms"] = atoms
return structure
def writePSF(self, filename, names=None):
"""Export topology information to a simple PSF file."""
# Naveen formatted -- works with MDAnalysis verison 52
#psf_atom_format = " %5d %-4s %-4d %-4s %-4s %-4s %10.6f %7.4f %1d\n"
# Liz formatted -- works with MDAnalysis verison 59
#psf_atom_format = "%8d %4.4s %-4.4s %-4.4s %-4.4s %-4.4s %16.8e %1s %-7.4f %7.7s %s\n"
# Oli formatted -- works with MDAnalysis verison 81
psf_atom_format = "%8d %4s %-4s %4s %-4s% 4s %-14.6f%-14.6f%8s\n"
with openany(filename, 'w') as file:
file.write("PSF\n\n")
file.write(string.rjust('0', 8) + ' !NTITLE\n\n')
file.write(string.rjust(str(len(self.sections["Atoms"])), 8) + ' !NATOM\n')
#print self.sections["Masses"]
for i, atom in enumerate(self.sections["Atoms"]):
if names is not None:
resname, atomname = names[i]
else:
resname, atomname = 'TEMP', 'XXXX'
for j, liz in enumerate(self.sections["Masses"]):
liz = liz[0]
#print j+1, atom.type, liz
if j + 1 == atom.type:
line = [
i + 1, 'TEMP',
str(atom.chainid), resname, atomname, str(atom.type + 1), atom.charge,
float(liz), 0.]
else:
continue
#print line
file.write(psf_atom_format % tuple(line))
file.write("\n")
num_bonds = len(self.sections["Bonds"])
bond_list = self.sections["Bonds"]
file.write(string.rjust(str(num_bonds), 8) + ' !NBOND\n')
for index in range(0, num_bonds, 4):
try:
bonds = bond_list[index:index + 4]
except IndexError:
bonds = bond_list[index:-1]
bond_line = map(lambda bond: string.rjust(str(bond[1]), 8) + string.rjust(str(bond[2]), 8), bonds)
file.write(''.join(bond_line) + '\n')
def writePDB(self, filename):
"""Export coordinates to a simple PDB file."""
atom_format = "%6s%.5s %4s %4s %.4s %8.3f%8.3f%8.3f%6.2f%6.2f %2s \n"
p = self.positions
with openany(filename, "w") as file:
for i, atom in enumerate(self.sections["Atoms"]):
line = [
"ATOM ",
str(i + 1),
"XXXX",
"TEMP",
str(atom.type + 1),
p[i, 0],
p[i, 1],
p[i, 2],
0.0,
0.0,
str(atom.type),
]
file.write(atom_format % tuple(line))
def write(self, selection, frame=None):
"""Write selection at current trajectory frame to file.
write(selection,frame=FRAME)
selection MDAnalysis AtomGroup
frame optionally move to frame FRAME
"""
u = selection.universe
if frame is not None:
u.trajectory[frame] # advance to frame
else:
try:
frame = u.trajectory.ts.frame
except AttributeError:
frame = 1 # should catch cases when we are analyzing a single PDB (?)
atoms = selection.atoms # make sure to use atoms (Issue 46)
coor = atoms.coordinates(
) # can write from selection == Universe (Issue 49)
with util.openany(self.filename, 'w') as self.crd:
self._TITLE("FRAME " + str(frame) + " FROM " +
str(u.trajectory.filename))
self._TITLE("")
self._NUMATOMS(len(atoms))
current_resid = 0
for i, atom in enumerate(atoms):
if atoms[i].resid != atoms[i - 1].resid:
# note that this compares first and LAST atom on first iteration... but it works
current_resid += 1
self._ATOM(serial=i + 1,
resSeq=atom.resid,
resName=atom.resname,
name=atom.name,
x=coor[i, 0],
y=coor[i, 1],
z=coor[i, 2],
chainID=atom.segid,
tempFactor=atom.bfactor,
TotRes=current_resid,
numatoms=len(atoms))
def _parsebonds(self, primitive_pdb_reader):
if self.guess_bonds_mode:
guessed_bonds = guess_bonds(self.structure["_atoms"],
np.array(primitive_pdb_reader.ts))
self.structure["_guessed_bonds"] = guessed_bonds
# Mapping between the atom array indicies a.number and atom ids
# (serial) in the original PDB file
mapping = dict((a.serial, a.number) for a in self.structure["_atoms"])
bonds = set()
with openany(self.filename, "r") as fname:
lines = ((num, line[6:].split()) for num, line in enumerate(fname)
if line[:6] == "CONECT")
for num, bond in lines:
atom, atoms = int(bond[0]), map(int, bond[1:])
for a in atoms:
bond = tuple([mapping[atom], mapping[a]])
bonds.add(bond)
self.structure["_bonds"] = tuple(bonds)
def _parsebonds(self, primitive_pdb_reader):
if self.guess_bonds_mode:
guessed_bonds = guess_bonds(self.structure["_atoms"],
np.array(primitive_pdb_reader.ts))
self.structure["_guessed_bonds"] = guessed_bonds
# Mapping between the atom array indicies a.number and atom ids
# (serial) in the original PDB file
mapping = dict((a.serial, a.number) for a in self.structure["_atoms"])
bonds = set()
with openany(self.filename, "r") as fname:
lines = ((num, line[6:].split()) for num, line in enumerate(fname)
if line[:6] == "CONECT")
for num, bond in lines:
atom, atoms = int(bond[0]), map(int, bond[1:])
for a in atoms:
bond = tuple([mapping[atom], mapping[a]])
bonds.add(bond)
self.structure["_bonds"] = tuple(bonds)
def write(self, selection, frame=None):
"""Write selection at current trajectory frame to file.
:Arguments:
*selection*
MDAnalysis AtomGroup (selection or Universe.atoms)
or also Universe
:Keywords:
*frame*
optionally move to frame number *frame*
"""
# write() method that complies with the Trajectory API
u = selection.universe
if frame is not None:
u.trajectory[frame] # advance to frame
else:
try:
frame = u.trajectory.ts.frame
except AttributeError:
frame = 1 # should catch cases when we are analyzing a single frame(?)
atoms = selection.atoms # make sure to use atoms (Issue 46)
coordinates = atoms.coordinates() # can write from selection == Universe (Issue 49)
if self.convert_units:
self.convert_pos_to_native(coordinates) # inplace because coordinates is already a copy
with util.openany(self.filename, 'w') as pqrfile:
# Header
self._write_REMARK(pqrfile, self.remarks)
self._write_REMARK(pqrfile, "Input: frame {0} of {1}".format(frame, u.trajectory.filename), 5)
self._write_REMARK(pqrfile, "total charge: {0:+8.4f} e".format(atoms.totalCharge()), 6)
# Atom descriptions and coords
for atom_index, atom in enumerate(atoms):
XYZ = coordinates[atom_index]
self._write_ATOM(pqrfile, atom_index + 1, atom.name, atom.resname, atom.segid, atom.resid, XYZ,
atom.charge, atom.radius)
def parse(self):
"""Parse Amber PRMTOP topology file *filename*.
:Returns: MDAnalysis internal *structure* dict.
"""
formatversion = 10
with openany(self.filename) as topfile:
for line in topfile:
if line.startswith("%FLAG ATOMIC_NUMBER"):
formatversion = 12
break
if formatversion == 12:
sections = [
("ATOM_NAME", 1, 20, self._parseatoms, "_name", 0),
("CHARGE", 1, 5, self._parsesection, "_charge", 0),
("ATOMIC_NUMBER", 1, 10, self._parsesectionint, "_skip", 0),
("MASS", 1, 5, self._parsesection, "_mass", 0),
("ATOM_TYPE_INDEX", 1, 10, self._parsesectionint, "_atom_type",
0),
("NUMBER_EXCLUDED_ATOMS", 1, 10, self._parseskip, "_skip", 8),
("NONBONDED_PARM_INDEX", 1, 10, self._parseskip, "_skip", 8),
("RESIDUE_LABEL", 1, 20, self._parseatoms, "_resname", 11),
("RESIDUE_POINTER", 2, 10, self._parsesectionint, "_respoint",
11),
]
#("BOND_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("BOND_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PERIODICITY", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PHASE", 1, 5, self._parseskip,"_skip",8),
#("SOLTY", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_ACOEF", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_BCOEF", 1, 5, self._parseskip,"_skip",8),
#("BONDS_INC_HYDROGEN", 2, 4, self._parsebond, "_bonds",2),
#("ANGLES_INC_HYDROGEN", 3, 3, self._parsesection, "_angles"),
#("DIHEDRALS_INC_HYDROGEN", 4, 2, self._parsesection, "_dihe"),
#("NIMPHI", 4, 2, self._parsesection, "_impr"),
#("NDON", 2, 4, self._parsesection,"_donors"),
#("NACC", 2, 4, self._parsesection,"_acceptors"),
elif formatversion == 10:
sections = [
("ATOM_NAME", 1, 20, self._parseatoms, "_name", 0),
("CHARGE", 1, 5, self._parsesection, "_charge", 0),
("MASS", 1, 5, self._parsesection, "_mass", 0),
("ATOM_TYPE_INDEX", 1, 10, self._parsesectionint, "_atom_type",
0),
("NUMBER_EXCLUDED_ATOMS", 1, 10, self._parseskip, "_skip", 8),
("NONBONDED_PARM_INDEX", 1, 10, self._parseskip, "_skip", 8),
("RESIDUE_LABEL", 1, 20, self._parseatoms, "_resname", 11),
("RESIDUE_POINTER", 2, 10, self._parsesectionint, "_respoint",
11),
]
#("BOND_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("BOND_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PERIODICITY", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PHASE", 1, 5, self._parseskip,"_skip",8),
#("SOLTY", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_ACOEF", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_BCOEF", 1, 5, self._parseskip,"_skip",8),
#("BONDS_INC_HYDROGEN", 2, 4, self._parsebond, "_bonds",2),
#("ANGLES_INC_HYDROGEN", 3, 3, self._parsesection, "_angles"),
#("DIHEDRALS_INC_HYDROGEN", 4, 2, self._parsesection, "_dihe")]
#("NIMPHI", 4, 2, self._parsesection, "_impr"),
#("NDON", 2, 4, self._parsesection,"_donors"),
#("NACC", 2, 4, self._parsesection,"_acceptors")]
# Open and check top validity
# Reading header info POINTERS
with openany(self.filename) as topfile:
next_line = topfile.next
header = next_line()
if header[:3] != "%VE":
raise ValueError(
"{} is not a valid TOP file. %VE Missing in header".format(
topfile))
title = next_line().split()
if not (title[1] == "TITLE"):
raise ValueError(
"{} is not a valid TOP file. 'TITLE' missing in header".
format(topfile))
while header[:14] != '%FLAG POINTERS':
header = next_line()
header = next_line()
topremarks = [next_line().strip() for i in xrange(4)]
sys_info = [int(k) for i in topremarks for k in i.split()]
structure = {}
final_structure = {}
try:
for info in sections:
self._parse_sec(sys_info, info, next_line, structure,
final_structure)
except StopIteration:
raise ValueError("The TOP file didn't contain the minimum"
" required section of ATOM_NAME")
# Completing info respoint to include all atoms in last resid
structure["_respoint"].append(sys_info[0])
structure["_respoint"][-1] = structure["_respoint"][-1] + 1
atoms = [
None,
] * sys_info[0]
j = 0
segid = "SYSTEM"
for i in range(sys_info[0]):
charge = convert(structure["_charge"][i], 'Amber',
flags['charge_unit'])
if structure["_respoint"][j] <= i + 1 < structure["_respoint"][j +
1]:
resid = j + 1
resname = structure["_resname"][j]
else:
j += 1
resid = j + 1
resname = structure["_resname"][j]
mass = structure["_mass"][i]
atomtype = structure["_atom_type"][i]
atomname = structure["_name"][i]
#segid = 'SYSTEM' # does not exist in Amber
atoms[i] = Atom(i, atomname, atomtype, resname, resid, segid, mass,
charge)
final_structure["_atoms"] = atoms
final_structure["_numatoms"] = sys_info[0]
return final_structure
def write(self, selection, frame=None):
"""Write selection at current trajectory frame to file.
:Arguments:
selection
MDAnalysis AtomGroup (selection or Universe.atoms)
or also Universe
:Keywords:
frame
optionally move to frame number *frame*
The GRO format only allows 5 digits for resid and atom
number. If these number become larger than 99,999 then this
routine will chop off the leading digits.
.. versionchanged:: 0.7.6
resName and atomName are truncated to a maximum of 5 characters
"""
# write() method that complies with the Trajectory API
u = selection.universe
if frame is not None:
u.trajectory[frame] # advance to frame
else:
try:
frame = u.trajectory.ts.frame
except AttributeError:
frame = 1 # should catch cases when we are analyzing a single GRO (?)
atoms = selection.atoms # make sure to use atoms (Issue 46)
coordinates = atoms.coordinates() # can write from selection == Universe (Issue 49)
if self.convert_units:
# Convert back to nm from Angstroms, inplace because coordinates is already a copy
self.convert_pos_to_native(coordinates)
# check if any coordinates are illegal (checks the coordinates in native nm!)
if not self.has_valid_coordinates(self.gro_coor_limits, coordinates):
raise ValueError(
"GRO files must have coordinate values between %.3f and %.3f nm:"
"No file was written." % (self.gro_coor_limits["min"], self.gro_coor_limits["max"])
)
with util.openany(self.filename, "w") as output_gro:
# Header
output_gro.write("Written by MDAnalysis\n")
output_gro.write(self.fmt["numatoms"] % len(atoms))
# Atom descriptions and coords
for atom_index, atom in enumerate(atoms):
c = coordinates[atom_index]
output_line = self.fmt["xyz"] % (
str(atom.resid)[-5:], # truncate highest digits on overflow
atom.resname.strip()[:5],
atom.name.strip()[:5],
str(atom.number + 1)[-5:], # number (1-based), truncate highest digits on overflow
c[0],
c[1],
c[2], # coords - outputted with 3 d.p.
)
output_gro.write(output_line)
# Footer: box dimensions
box = self.convert_dimensions_to_unitcell(u.trajectory.ts)
if numpy.all(u.trajectory.ts.dimensions[3:] == [90.0, 90.0, 90.0]):
# orthorhombic cell, only lengths along axes needed in gro
output_gro.write(self.fmt["box_orthorhombic"] % (box[0, 0], box[1, 1], box[2, 2]))
else:
# full output
output_gro.write(
self.fmt["box_triclinic"]
% (
box[0, 0],
box[1, 1],
box[2, 2],
box[0, 1],
box[0, 2],
box[1, 0],
box[1, 2],
box[2, 0],
box[2, 1],
)
)
def __init__(self, grofilename, convert_units=None, **kwargs):
self.grofilename = grofilename
self.filename = self.grofilename
if convert_units is None:
convert_units = MDAnalysis.core.flags["convert_lengths"]
self.convert_units = convert_units # convert length and time to base units
coords_list = []
velocities_list = []
with util.openany(grofilename, "r") as grofile:
# Read first two lines to get number of atoms
grofile.readline()
total_atnums = int(grofile.readline())
# and the third line to get the spacing between coords (cs) (dependent upon the GRO file precision)
cs = grofile.readline()[25:].find(".") + 1
grofile.seek(0)
for linenum, line in enumerate(grofile):
# Should work with any precision
if linenum not in (0, 1, total_atnums + 2):
coords_list.append(
numpy.array(
(
float(line[20 : 20 + cs]),
float(line[20 + cs : 20 + (cs * 2)]),
float(line[20 + (cs * 2) : 20 + (cs * 3)]),
)
)
)
if line[20:].count(".") > 3: # if there are enough decimals to indicate the presence of velocities
velocities_list.append(
numpy.array(
(
float(line[20 + (cs * 3) : 20 + (cs * 4)]),
float(line[20 + (cs * 4) : 20 + (cs * 5)]),
float(line[20 + (cs * 5) : 20 + (cs * 6)]),
)
)
)
# Unit cell footer
elif linenum == total_atnums + 2:
unitcell = numpy.array(map(float, line.split()))
self.numatoms = len(coords_list)
coords_list = numpy.array(coords_list)
self.ts = self._Timestep(coords_list)
self.ts.frame = 1 # 1-based frame number
if velocities_list: # perform this operation only if velocities are present in coord file
# TODO: use a Timestep that knows about velocities such as TRR.Timestep or better, TRJ.Timestep
self.ts._velocities = numpy.array(velocities_list, dtype=numpy.float32)
self.convert_velocities_from_native(self.ts._velocities) # converts nm/ps to A/ps units
# ts._unitcell layout is format dependent; Timestep.dimensions does the conversion
# behind the scene
self.ts._unitcell = numpy.zeros(9, dtype=numpy.float32) # GRO has 9 entries
if len(unitcell) == 3:
# special case: a b c --> (a 0 0) (b 0 0) (c 0 0)
# see Timestep.dimensions() above for format (!)
self.ts._unitcell[:3] = unitcell
elif len(unitcell) == 9:
self.ts._unitcell[:] = unitcell # fill all
else: # or maybe raise an error for wrong format??
import warnings
warnings.warn("GRO unitcell has neither 3 nor 9 entries --- might be wrong.")
self.ts._unitcell[: len(unitcell)] = unitcell # fill linearly ... not sure about this
if self.convert_units:
self.convert_pos_from_native(self.ts._pos) # in-place !
self.convert_pos_from_native(self.ts._unitcell) # in-place ! (all are lengths)
self.numframes = 1
self.fixed = 0
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
def parse(self):
"""Parse Amber PRMTOP topology file *filename*.
:Returns: MDAnalysis internal *structure* dict.
"""
formatversion = 10
with openany(self.filename) as topfile:
for line in topfile:
if line.startswith("%FLAG ATOMIC_NUMBER"):
formatversion = 12
break
if formatversion == 12:
sections = [
("ATOM_NAME", 1, 20, self._parseatoms, "_name", 0),
("CHARGE", 1, 5, self._parsesection, "_charge", 0),
("ATOMIC_NUMBER", 1, 10, self._parsesectionint, "_skip", 0),
("MASS", 1, 5, self._parsesection, "_mass", 0),
("ATOM_TYPE_INDEX", 1, 10, self._parsesectionint, "_atom_type", 0),
("NUMBER_EXCLUDED_ATOMS", 1, 10, self._parseskip, "_skip", 8),
("NONBONDED_PARM_INDEX", 1, 10, self._parseskip, "_skip", 8),
("RESIDUE_LABEL", 1, 20, self._parseatoms, "_resname", 11),
("RESIDUE_POINTER", 2, 10, self._parsesectionint, "_respoint", 11),
]
#("BOND_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("BOND_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PERIODICITY", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PHASE", 1, 5, self._parseskip,"_skip",8),
#("SOLTY", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_ACOEF", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_BCOEF", 1, 5, self._parseskip,"_skip",8),
#("BONDS_INC_HYDROGEN", 2, 4, self._parsebond, "_bonds",2),
#("ANGLES_INC_HYDROGEN", 3, 3, self._parsesection, "_angles"),
#("DIHEDRALS_INC_HYDROGEN", 4, 2, self._parsesection, "_dihe"),
#("NIMPHI", 4, 2, self._parsesection, "_impr"),
#("NDON", 2, 4, self._parsesection,"_donors"),
#("NACC", 2, 4, self._parsesection,"_acceptors"),
elif formatversion == 10:
sections = [
("ATOM_NAME", 1, 20, self._parseatoms, "_name", 0),
("CHARGE", 1, 5, self._parsesection, "_charge", 0),
("MASS", 1, 5, self._parsesection, "_mass", 0),
("ATOM_TYPE_INDEX", 1, 10, self._parsesectionint, "_atom_type", 0),
("NUMBER_EXCLUDED_ATOMS", 1, 10, self._parseskip, "_skip", 8),
("NONBONDED_PARM_INDEX", 1, 10, self._parseskip, "_skip", 8),
("RESIDUE_LABEL", 1, 20, self._parseatoms, "_resname", 11),
("RESIDUE_POINTER", 2, 10, self._parsesectionint, "_respoint", 11),
]
#("BOND_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("BOND_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("ANGLE_EQUIL_VALUE", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_FORCE_CONSTANT", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PERIODICITY", 1, 5, self._parseskip,"_skip",8),
#("DIHEDRAL_PHASE", 1, 5, self._parseskip,"_skip",8),
#("SOLTY", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_ACOEF", 1, 5, self._parseskip,"_skip",8),
#("LENNARD_JONES_BCOEF", 1, 5, self._parseskip,"_skip",8),
#("BONDS_INC_HYDROGEN", 2, 4, self._parsebond, "_bonds",2),
#("ANGLES_INC_HYDROGEN", 3, 3, self._parsesection, "_angles"),
#("DIHEDRALS_INC_HYDROGEN", 4, 2, self._parsesection, "_dihe")]
#("NIMPHI", 4, 2, self._parsesection, "_impr"),
#("NDON", 2, 4, self._parsesection,"_donors"),
#("NACC", 2, 4, self._parsesection,"_acceptors")]
# Open and check top validity
# Reading header info POINTERS
with openany(self.filename) as topfile:
next_line = topfile.next
header = next_line()
if header[:3] != "%VE":
raise ValueError("{} is not a valid TOP file. %VE Missing in header".format(topfile))
title = next_line().split()
if not (title[1] == "TITLE"):
raise ValueError("{} is not a valid TOP file. 'TITLE' missing in header".format(topfile))
while header[:14] != '%FLAG POINTERS':
header = next_line()
header = next_line()
topremarks = [next_line().strip() for i in xrange(4)]
sys_info = [int(k) for i in topremarks for k in i.split()]
structure = {}
final_structure = {}
try:
for info in sections:
self._parse_sec(sys_info, info, next_line,
structure, final_structure)
except StopIteration:
raise ValueError("The TOP file didn't contain the minimum"
" required section of ATOM_NAME")
# Completing info respoint to include all atoms in last resid
structure["_respoint"].append(sys_info[0])
structure["_respoint"][-1] = structure["_respoint"][-1] + 1
atoms = [None, ]*sys_info[0]
j = 0
segid = "SYSTEM"
for i in range(sys_info[0]):
charge = convert(structure["_charge"][i],
'Amber',
flags['charge_unit'])
if structure["_respoint"][j] <= i+1 < structure["_respoint"][j+1]:
resid = j + 1
resname = structure["_resname"][j]
else:
j += 1
resid = j + 1
resname = structure["_resname"][j]
mass = structure["_mass"][i]
atomtype = structure["_atom_type"][i]
atomname = structure["_name"][i]
#segid = 'SYSTEM' # does not exist in Amber
atoms[i] = Atom(i, atomname, atomtype, resname, resid, segid, mass, charge)
final_structure["_atoms"] = atoms
final_structure["_numatoms"] = sys_info[0]
return final_structure
def parse(self):
"""Parses a LAMMPS_ DATA file.
The parser implements the `LAMMPS DATA file format`_ but only for
the LAMMPS `atom_style`_ *full* (numeric ids 7, 10) and
*molecular* (6, 9).
:Returns: MDAnalysis internal *structure* dict.
.. versionadded:: 0.9.0
.. _LAMMPS DATA file format: :http://lammps.sandia.gov/doc/2001/data_format.html
.. _`atom_style`: http://lammps.sandia.gov/doc/atom_style.html
"""
# Can pass atom_style to help parsing
atom_style = self.kwargs.get('atom_style', None)
# Used this to do data format:
# http://lammps.sandia.gov/doc/2001/data_format.html
with openany(self.filename, 'r') as psffile:
# Check format of file somehow
structure = {}
try:
nitems, ntypes, box = self._parse_header(psffile)
except:
raise IOError("Failed to read DATA header")
strkey = {
'Bonds': '_bonds',
'Angles': '_angles',
'Dihedrals': '_dihe',
'Impropers': '_impr'}
nentries = {
'_bonds': 2,
'_angles': 3,
'_dihe': 4,
'_impr': 4}
# Masses can appear after Atoms section.
# If this happens, this blank dict will be used and all atoms
# will have zero mass, can fix this later
masses = {}
read_masses = False
read_coords = False
# Now go through section by section
while True:
try:
section = psffile.next().strip().split()[0]
except IndexError:
section = '' # blank lines don't split
except StopIteration:
break
logger.info("Parsing section '{}'".format(section))
if section == 'Atoms':
fix_masses = False if read_masses else True
structure['_atoms'] = self._parse_atoms(psffile,
nitems['_atoms'],
masses,
atom_style)
read_coords = True
elif section == 'Masses':
read_masses = True
try:
masses = self._parse_masses(psffile, ntypes['_atoms'])
except:
raise IOError("Failed to read masses section")
elif section in strkey: # for sections we use in MDAnalysis
logger.debug("Doing strkey section for {}".format(section))
f = strkey[section]
try:
structure[f] = self._parse_section(psffile,
nitems[f],
nentries[f])
except:
raise IOError("Failed to read section {}".format(section))
elif len(section) > 0: # for sections we don't use in MDAnalysis
logger.debug("Skipping section, found: {}".format(section))
self._skip_section(psffile)
else: # for blank lines
continue
if not read_coords:
raise IOError("Failed to find coordinate data")
if fix_masses:
for a in structure['_atoms']:
try:
a.mass = masses[a.type]
except KeyError:
a.mass = 0.0
# a.mass = guess_atom_mass(a.name)
return structure
def parse(self, filename=None):
"""Parse MOL2 file *filename* and return the dict `structure`.
Only reads the list of atoms.
:Returns: MDAnalysis internal *structure* dict
.. SeeAlso:: The *structure* dict is defined in
:func:`MDAnalysis.topology.PSFParser.PSFParser`.
"""
if not filename:
filename = self.filename
blocks = []
with openany(filename) as f:
for i, line in enumerate(f):
# found new molecules
if "@<TRIPOS>MOLECULE" in line:
if len(blocks):
break
blocks.append({"start_line": i, "lines": []})
blocks[-1]["lines"].append(line)
if not len(blocks):
raise ValueError("The mol2 file '{}' needs to have at least one"
" @<TRIPOS>MOLECULE block".format(filename))
block = blocks[0]
sections = {}
cursor = None
for line in block["lines"]:
if "@<TRIPOS>" in line:
cursor = line.split("@<TRIPOS>")[1].strip().lower()
sections[cursor] = []
continue
elif line.startswith("#") or line == "\n":
continue
sections[cursor].append(line)
atom_lines, bond_lines = sections["atom"], sections["bond"]
if not len(atom_lines):
raise ValueError("The mol2 block ({}:{}) has no atoms".format(
os.path.basename(filename), block["start_line"]))
if not len(bond_lines):
raise ValueError("The mol2 block ({}:{}) has no bonds".format(
os.path.basename(filename), block["start_line"]))
atoms = []
for a in atom_lines:
aid, name, x, y, z, atom_type, resid, resname, charge = a.split()
aid = int(aid) - 1
#x, y, z = float(x), float(y), float(z)
resid = int(resid)
charge = float(charge)
element = guess_atom_type(name)
mass = guess_atom_mass(element)
# atom type is sybl atom type
atoms.append(
Atom(aid, name, atom_type, resname, resid, "X", mass, charge))
#guess_atom_type(a.split()[1]
bonds = []
bondorder = {}
for b in bond_lines:
# bond_type can be: 1, 2, am, ar
bid, a0, a1, bond_type = b.split()
a0, a1 = int(a0) - 1, int(a1) - 1
bond = tuple(sorted([a0, a1]))
bondorder[bond] = bond_type
bonds.append(bond)
structure = {"_atoms": atoms, "_bonds": bonds, "_bondorder": bondorder}
return structure
def __init__(self, filename=None):
self.names = {}
self.headers = {}
self.sections = {}
if filename is None:
self.title = "LAMMPS data file"
else:
# Open and check validity
with openany(filename, "r") as file:
file_iter = file.xreadlines()
self.title = file_iter.next()
# Parse headers
headers = self.headers
for l in file_iter:
line = l.strip()
if len(line) == 0:
continue
found = False
for keyword in self.header_keywords:
if line.find(keyword) >= 0:
found = True
values = line.split()
if keyword in ("xlo xhi", "ylo yhi", "zlo zhi"):
headers[keyword] = (float(values[0]), float(values[1]))
else:
headers[keyword] = int(values[0])
if found is False:
break
# Parse sections
# XXX This is a crappy way to do it
with openany(filename, "r") as file:
file_iter = file.xreadlines()
# Create coordinate array
positions = numpy.zeros((headers["atoms"], 3), numpy.float64)
sections = self.sections
for l in file_iter:
line = l.strip()
if len(line) == 0:
continue
if line in self.coeff:
h, numcoeff = self.coeff[line]
# skip line
file_iter.next()
data = []
for i in xrange(headers[h]):
fields = file_iter.next().strip().split()
data.append(tuple(map(conv_float, fields[1:])))
sections[line] = data
elif line in self.connections:
h, numfields = self.connections[line]
# skip line
file_iter.next()
data = []
for i in range(headers[h]):
fields = file_iter.next().strip().split()
data.append(tuple(map(int, fields[1:])))
sections[line] = data
elif line == "Atoms":
file_iter.next()
data = []
for i in xrange(headers["atoms"]):
fields = file_iter.next().strip().split()
index = int(fields[0]) - 1
a = LAMMPSAtom(
index=index,
name=fields[2],
type=int(fields[2]),
chain_id=int(fields[1]),
charge=float(fields[3]),
)
a._positions = positions
data.append(a)
positions[index] = numpy.array([float(fields[4]), float(fields[5]), float(fields[6])])
sections[line] = data
elif line == "Masses":
file_iter.next()
data = []
for i in xrange(headers["atom type"]):
fields = file_iter.next().strip().split()
print "help"
self.positions = positions
def __init__(self, filename, convert_units=None, **kwargs):
"""Read coordinates from *filename*.
*filename* can be a gzipped or bzip2ed compressed PDBQT file.
"""
self.filename = filename
if convert_units is None:
convert_units = MDAnalysis.core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
# Ugly inner method: moved outside of for-loop below
def _c(start, stop, typeclass=float):
return self._col(line, start, stop, typeclass=typeclass)
coords = []
atoms = []
unitcell = numpy.zeros(6, dtype=numpy.float32)
with util.openany(filename, 'r') as pdbfile:
for line in pdbfile:
if line[:
4] == 'END\n': # Should only break at the 'END' of a model definition not
# and prevent premature exit for a torsion termination, eg, ENDBRANCH
break
if line[:6] == 'CRYST1':
A, B, C = _c(7, 15), _c(16, 24), _c(25, 33)
alpha, beta, gamma = _c(34, 40), _c(41, 47), _c(48, 54)
unitcell[:] = A, B, C, alpha, beta, gamma
if line[:6] in ('ATOM ', 'HETATM'):
# directly use COLUMNS from PDB/PDBQT spec
serial = _c(7, 11, int)
name = _c(13, 16, str).strip()
resName = _c(18, 21, str).strip()
chainID = _c(22, 22,
str) # empty chainID is a single space ' '!
resSeq = _c(23, 26, int)
x, y, z = _c(31, 38), _c(39, 46), _c(47, 54)
occupancy = _c(55, 60)
tempFactor = _c(61, 66)
partialCharge = _c(67, 76,
str).strip() # PDBQT partial charge
atomtype = _c(77, 80, str).strip() # PDBQT atom type
coords.append((x, y, z))
atoms.append(
(serial, name, resName, chainID, resSeq, occupancy,
tempFactor, partialCharge, atomtype))
self.numatoms = len(coords)
self.ts = self._Timestep(numpy.array(coords, dtype=numpy.float32))
self.ts._unitcell[:] = unitcell
self.ts.frame = 1 # 1-based frame number
if self.convert_units:
self.convert_pos_from_native(self.ts._pos) # in-place !
self.convert_pos_from_native(
self.ts._unitcell[:3]) # in-place ! (only lengths)
self.numframes = 1
self.fixed = 0
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
# hack for PDBQTParser:
self._atoms = numpy.rec.fromrecords(
atoms,
names="serial,name,resName,chainID,resSeq,occupancy,tempFactor,"
"partialCharge,type")
def __init__(self, grofilename, convert_units=None, **kwargs):
self.grofilename = grofilename
self.filename = self.grofilename
if convert_units is None:
convert_units = MDAnalysis.core.flags['convert_lengths']
self.convert_units = convert_units # convert length and time to base units
coords_list = []
velocities_list = []
with util.openany(grofilename, 'r') as grofile:
# Read first two lines to get number of atoms
grofile.readline()
total_atnums = int(grofile.readline())
# and the third line to get the spacing between coords (cs) (dependent upon the GRO file precision)
cs = grofile.readline()[25:].find('.') + 1
grofile.seek(0)
for linenum, line in enumerate(grofile):
# Should work with any precision
if linenum not in (0, 1, total_atnums + 2):
coords_list.append(
numpy.array((
float(line[20:20 + cs]),
float(line[20 + cs:20 + (cs * 2)]),
float(line[20 + (cs * 2):20 + (cs * 3)]))))
if line[20:].count('.') > 3: # if there are enough decimals to indicate the presence of velocities
velocities_list.append(
numpy.array((
float(line[20 + (cs * 3):20 + (cs * 4)]),
float(line[20 + (cs * 4):20 + (cs * 5)]),
float(line[20 + (cs * 5):20 + (cs * 6)]))))
# Unit cell footer
elif linenum == total_atnums + 2:
unitcell = numpy.array(map(float, line.split()))
self.numatoms = len(coords_list)
coords_list = numpy.array(coords_list)
self.ts = self._Timestep(coords_list)
self.ts.frame = 1 # 1-based frame number
if velocities_list: # perform this operation only if velocities are present in coord file
# TODO: use a Timestep that knows about velocities such as TRR.Timestep or better, TRJ.Timestep
self.ts._velocities = numpy.array(velocities_list, dtype=numpy.float32)
self.convert_velocities_from_native(self.ts._velocities) # converts nm/ps to A/ps units
# ts._unitcell layout is format dependent; Timestep.dimensions does the conversion
# behind the scene
self.ts._unitcell = numpy.zeros(9, dtype=numpy.float32) # GRO has 9 entries
if len(unitcell) == 3:
# special case: a b c --> (a 0 0) (b 0 0) (c 0 0)
# see Timestep.dimensions() above for format (!)
self.ts._unitcell[:3] = unitcell
elif len(unitcell) == 9:
self.ts._unitcell[:] = unitcell # fill all
else: # or maybe raise an error for wrong format??
import warnings
warnings.warn("GRO unitcell has neither 3 nor 9 entries --- might be wrong.")
self.ts._unitcell[:len(unitcell)] = unitcell # fill linearly ... not sure about this
if self.convert_units:
self.convert_pos_from_native(self.ts._pos) # in-place !
self.convert_pos_from_native(self.ts._unitcell) # in-place ! (all are lengths)
self.numframes = 1
self.fixed = 0
self.skip = 1
self.periodic = False
self.delta = 0
self.skip_timestep = 1
def write(self, selection, frame=None):
"""Write selection at current trajectory frame to file.
:Arguments:
selection
MDAnalysis AtomGroup (selection or Universe.atoms)
or also Universe
:Keywords:
frame
optionally move to frame number *frame*
The GRO format only allows 5 digits for resid and atom
number. If these number become larger than 99,999 then this
routine will chop off the leading digits.
.. versionchanged:: 0.7.6
resName and atomName are truncated to a maximum of 5 characters
"""
# write() method that complies with the Trajectory API
u = selection.universe
if frame is not None:
u.trajectory[frame] # advance to frame
else:
try:
frame = u.trajectory.ts.frame
except AttributeError:
frame = 1 # should catch cases when we are analyzing a single GRO (?)
atoms = selection.atoms # make sure to use atoms (Issue 46)
coordinates = atoms.coordinates() # can write from selection == Universe (Issue 49)
if self.convert_units:
# Convert back to nm from Angstroms, inplace because coordinates is already a copy
self.convert_pos_to_native(coordinates)
# check if any coordinates are illegal (checks the coordinates in native nm!)
if not self.has_valid_coordinates(self.gro_coor_limits, coordinates):
raise ValueError("GRO files must have coordinate values between %.3f and %.3f nm:"
"No file was written." %
(self.gro_coor_limits["min"], self.gro_coor_limits["max"]))
with util.openany(self.filename, 'w') as output_gro:
# Header
output_gro.write('Written by MDAnalysis\n')
output_gro.write(self.fmt['numatoms'] % len(atoms))
# Atom descriptions and coords
for atom_index, atom in enumerate(atoms):
c = coordinates[atom_index]
output_line = self.fmt['xyz'] % (
str(atom.resid)[-5:], # truncate highest digits on overflow
atom.resname.strip()[:5],
atom.name.strip()[:5],
str(atom.number + 1)[-5:], # number (1-based), truncate highest digits on overflow
c[0], c[1], c[2], # coords - outputted with 3 d.p.
)
output_gro.write(output_line)
# Footer: box dimensions
box = self.convert_dimensions_to_unitcell(u.trajectory.ts)
if numpy.all(u.trajectory.ts.dimensions[3:] == [90., 90., 90.]):
# orthorhombic cell, only lengths along axes needed in gro
output_gro.write(self.fmt['box_orthorhombic'] % (box[0, 0], box[1, 1], box[2, 2]))
else:
# full output
output_gro.write(self.fmt['box_triclinic'] %
(box[0, 0], box[1, 1], box[2, 2],
box[0, 1], box[0, 2],
box[1, 0], box[1, 2],
box[2, 0], box[2, 1]))
def parse(self):
"""Parses a LAMMPS_ DATA file.
The parser implements the `LAMMPS DATA file format`_ but only for
the LAMMPS `atom_style`_ *full* (numeric ids 7, 10) and
*molecular* (6, 9).
:Returns: MDAnalysis internal *structure* dict.
.. versionadded:: 0.9.0
.. _LAMMPS DATA file format: :http://lammps.sandia.gov/doc/2001/data_format.html
.. _`atom_style`: http://lammps.sandia.gov/doc/atom_style.html
"""
# Can pass atom_style to help parsing
atom_style = self.kwargs.get("atom_style", None)
# Used this to do data format:
# http://lammps.sandia.gov/doc/2001/data_format.html
with openany(self.filename, "r") as psffile:
# Check format of file somehow
structure = {}
try:
nitems, ntypes, box = self._parse_header(psffile)
except:
raise IOError("Failed to read DATA header")
strkey = {"Bonds": "_bonds", "Angles": "_angles", "Dihedrals": "_dihe", "Impropers": "_impr"}
nentries = {"_bonds": 2, "_angles": 3, "_dihe": 4, "_impr": 4}
# Masses can appear after Atoms section.
# If this happens, this blank dict will be used and all atoms
# will have zero mass, can fix this later
masses = {}
read_masses = False
read_coords = False
# Now go through section by section
while True:
try:
section = psffile.next().strip().split()[0]
except IndexError:
section = "" # blank lines don't split
except StopIteration:
break
logger.info("Parsing section '{}'".format(section))
if section == "Atoms":
fix_masses = False if read_masses else True
structure["_atoms"] = self._parse_atoms(psffile, nitems["_atoms"], masses, atom_style)
read_coords = True
elif section == "Masses":
read_masses = True
try:
masses = self._parse_masses(psffile, ntypes["_atoms"])
except:
raise IOError("Failed to read masses section")
elif section in strkey: # for sections we use in MDAnalysis
logger.debug("Doing strkey section for {}".format(section))
f = strkey[section]
try:
structure[f] = self._parse_section(psffile, nitems[f], nentries[f])
except:
raise IOError("Failed to read section {}".format(section))
elif len(section) > 0: # for sections we don't use in MDAnalysis
logger.debug("Skipping section, found: {}".format(section))
self._skip_section(psffile)
else: # for blank lines
continue
if not read_coords:
raise IOError("Failed to find coordinate data")
if fix_masses:
for a in structure["_atoms"]:
try:
a.mass = masses[a.type]
except KeyError:
a.mass = 0.0
# a.mass = guess_atom_mass(a.name)
return structure
def __init__(self, filename=None):
self.names = {}
self.headers = {}
self.sections = {}
if filename is None:
self.title = "LAMMPS data file"
else:
# Open and check validity
with openany(filename, 'r') as file:
file_iter = file.xreadlines()
self.title = file_iter.next()
# Parse headers
headers = self.headers
for l in file_iter:
line = l.strip()
if len(line) == 0:
continue
found = False
for keyword in self.header_keywords:
if line.find(keyword) >= 0:
found = True
values = line.split()
if keyword in ("xlo xhi", "ylo yhi", "zlo zhi"):
headers[keyword] = (float(values[0]), float(values[1]))
else:
headers[keyword] = int(values[0])
if found is False:
break
# Parse sections
# XXX This is a crappy way to do it
with openany(filename, 'r') as file:
file_iter = file.xreadlines()
# Create coordinate array
positions = numpy.zeros((headers['atoms'], 3), numpy.float64)
sections = self.sections
for l in file_iter:
line = l.strip()
if len(line) == 0:
continue
if line in self.coeff:
h, numcoeff = self.coeff[line]
# skip line
file_iter.next()
data = []
for i in xrange(headers[h]):
fields = file_iter.next().strip().split()
data.append(tuple(map(conv_float, fields[1:])))
sections[line] = data
elif line in self.connections:
h, numfields = self.connections[line]
# skip line
file_iter.next()
data = []
for i in range(headers[h]):
fields = file_iter.next().strip().split()
data.append(tuple(map(int, fields[1:])))
sections[line] = data
elif line == "Atoms":
file_iter.next()
data = []
for i in xrange(headers["atoms"]):
fields = file_iter.next().strip().split()
index = int(fields[0]) - 1
a = LAMMPSAtom(index=index, name=fields[2], type=int(fields[2]), chain_id=int(fields[1]),
charge=float(fields[3]))
a._positions = positions
data.append(a)
positions[index] = numpy.array([float(fields[4]), float(fields[5]), float(fields[6])])
sections[line] = data
elif line == "Masses":
file_iter.next()
data = []
for i in xrange(headers["atom type"]):
fields = file_iter.next().strip().split()
print "help"
self.positions = positions
def parse(self, filename=None):
"""Parse MOL2 file *filename* and return the dict `structure`.
Only reads the list of atoms.
:Returns: MDAnalysis internal *structure* dict
.. SeeAlso:: The *structure* dict is defined in
:func:`MDAnalysis.topology.PSFParser.PSFParser`.
"""
if not filename:
filename = self.filename
blocks = []
with openany(filename) as f:
for i, line in enumerate(f):
# found new molecules
if "@<TRIPOS>MOLECULE" in line:
if len(blocks):
break
blocks.append({"start_line": i, "lines": []})
blocks[-1]["lines"].append(line)
if not len(blocks):
raise ValueError("The mol2 file '{}' needs to have at least one"
" @<TRIPOS>MOLECULE block".format(filename))
block = blocks[0]
sections = {}
cursor = None
for line in block["lines"]:
if "@<TRIPOS>" in line:
cursor = line.split("@<TRIPOS>")[1].strip().lower()
sections[cursor] = []
continue
elif line.startswith("#") or line == "\n":
continue
sections[cursor].append(line)
atom_lines, bond_lines = sections["atom"], sections["bond"]
if not len(atom_lines):
raise ValueError("The mol2 block ({}:{}) has no atoms".format(
os.path.basename(filename), block["start_line"]))
if not len(bond_lines):
raise ValueError("The mol2 block ({}:{}) has no bonds".format(
os.path.basename(filename), block["start_line"]))
atoms = []
for a in atom_lines:
aid, name, x, y, z, atom_type, resid, resname, charge = a.split()
aid = int(aid) - 1
#x, y, z = float(x), float(y), float(z)
resid = int(resid)
charge = float(charge)
element = guess_atom_type(name)
mass = guess_atom_mass(element)
# atom type is sybl atom type
atoms.append(Atom(aid, name, atom_type, resname,
resid, "X", mass, charge))
#guess_atom_type(a.split()[1]
bonds = []
bondorder = {}
for b in bond_lines:
# bond_type can be: 1, 2, am, ar
bid, a0, a1, bond_type = b.split()
a0, a1 = int(a0) - 1, int(a1) - 1
bond = tuple(sorted([a0, a1]))
bondorder[bond] = bond_type
bonds.append(bond)
structure = {"_atoms": atoms,
"_bonds": bonds,
"_bondorder": bondorder}
return structure
