def H(self, universe, tmpdir):
with tmpdir.as_cwd():
H = HOLEtraj(universe,
start=self.start,
stop=self.stop,
raseed=31415)
H.run()
return H
def results(self):
H = HOLEtraj(self.u, step=self.step, executable=self.executable,
cvect=[0,0,1], cpoint=True)
H.run()
# For all frames, make a Series with average rxncoord
# and mean across all time points.
temp_series=[pd.Series(H.profiles[x]["radius"],
index=np.round(H.profiles[x]["rxncoord"],1)) for x in H.profiles]
return pd.DataFrame(temp_series).T
def setUpClass(cls):
cls.universe = MDAnalysis.Universe(cls.filename)
if not executable_not_found("hole"):
with tempdir.in_tempdir():
H = HOLEtraj(cls.universe, start=cls.start,
stop=cls.stop, raseed=31415)
H.run()
cls.H = H
else:
cls.H = None
cls.frames = [ts.frame
for ts in cls.universe.trajectory[cls.start:cls.stop]]
def test_hole_module_fd_closure(self):
"""test open file descriptors are closed (MDAnalysisTests.analysis.test_hole.TestHoleModule): Issue 129"""
# If Issue 129 isn't resolved, this function will produce an OSError on
# the system, and cause many other tests to fail as well.
#
# Successful test takes ~10 s, failure ~2 s.
# Hasten failure by setting "ulimit -n 64" (can't go too low because of open modules etc...)
import resource
# ----- temporary hack -----
# on Mac OS X (on Travis) we run out of open file descriptors
# before even starting this test (see
# https://github.com/MDAnalysis/mdanalysis/pull/901#issuecomment-231938093);
# if this issue is solved by #363 then revert the following
# hack:
#
import platform
if platform.platform() == "Darwin":
max_open_files = 512
else:
max_open_files = 64
#
# --------------------------
resource.setrlimit(resource.RLIMIT_NOFILE,
(max_open_files, self.hard_max_open_files))
with tempdir.in_tempdir():
try:
H = HOLEtraj(self.universe, cvect=[0, 1, 0], sample=20.0)
finally:
self._restore_rlimits()
# pretty unlikely that the code will get through 2 rounds if the MDA
# issue 129 isn't fixed, although this depends on the file descriptor
# open limit for the machine in question
try:
for i in range(2):
# will typically get an OSError for too many files being open after
# about 2 seconds if issue 129 isn't resolved
H.run()
except OSError as err:
if err.errno == errno.EMFILE:
raise AssertionError(
"HOLEtraj does not close file descriptors (Issue 129)")
raise
finally:
# make sure to restore open file limit !!
self._restore_rlimits()
def test_hole_module_fd_closure(self):
"""test open file descriptors are closed (MDAnalysisTests.analysis.test_hole.TestHoleModule): Issue 129"""
# If Issue 129 isn't resolved, this function will produce an OSError on
# the system, and cause many other tests to fail as well.
#
# Successful test takes ~10 s, failure ~2 s.
# Hasten failure by setting "ulimit -n 64" (can't go too low because of open modules etc...)
import resource
# ----- temporary hack -----
# on Mac OS X (on Travis) we run out of open file descriptors
# before even starting this test (see
# https://github.com/MDAnalysis/mdanalysis/pull/901#issuecomment-231938093);
# if this issue is solved by #363 then revert the following
# hack:
#
import platform
if platform.platform() == "Darwin":
max_open_files = 512
else:
max_open_files = 64
#
# --------------------------
resource.setrlimit(resource.RLIMIT_NOFILE,
(max_open_files, self.hard_max_open_files))
with tempdir.in_tempdir():
try:
H = HOLEtraj(self.universe, cvect=[0, 1, 0], sample=20.0)
finally:
self._restore_rlimits()
# pretty unlikely that the code will get through 2 rounds if the MDA
# issue 129 isn't fixed, although this depends on the file descriptor
# open limit for the machine in question
try:
for i in range(2):
# will typically get an OSError for too many files being open after
# about 2 seconds if issue 129 isn't resolved
H.run()
except OSError as err:
if err.errno == errno.EMFILE:
raise AssertionError("HOLEtraj does not close file descriptors (Issue 129)")
raise
finally:
# make sure to restore open file limit !!
self._restore_rlimits()
def setUpClass(cls):
cls.universe = MDAnalysis.Universe(cls.filename)
if not executable_not_found("hole"):
with tempdir.in_tempdir():
H = HOLEtraj(cls.universe,
start=cls.start,
stop=cls.stop,
raseed=31415)
H.run()
cls.H = H
else:
cls.H = None
cls.frames = [
ts.frame for ts in cls.universe.trajectory[cls.start:cls.stop]
]
def test_hole_module_fd_closure(self):
"""Issue 129: ensure low level file descriptors to PDB files used by Hole program are properly closed"""
# If Issue 129 isn't resolved, this function will produce an OSError on
# the system, and cause many other tests to fail as well.
#
# Successful test takes ~10 s, failure ~2 s.
try:
# Hasten failure by setting "ulimit -n 64" (can't go too low because of open modules etc...)
import resource
resource.setrlimit(resource.RLIMIT_NOFILE, (64, self.hard_max_open_files))
except ImportError:
raise NotImplementedError("Test cannot be run without the resource module.")
import errno
from MDAnalysis.analysis.hole import HOLEtraj
os.chdir(self.dir_name)
try:
# will need to have the 'hole' command available in the path
H = HOLEtraj(self.universe, cvect=[0, 1, 0], sample=20.0)
except OSError as err:
if err.errno == errno.ENOENT:
raise OSError(errno.ENOENT, "HOLE binary not found")
raise
finally:
self._restore_rlimits()
# pretty unlikely that the code will get through 2 rounds if the MDA
# issue 129 isn't fixed, although this depends on the file descriptor
# open limit for the machine in question
try:
for i in xrange(2):
# will typically get an OSError for too many files being open after
# about 2 seconds if issue 129 isn't resolved
H.run()
except OSError as err:
if err.errno == errno.EMFILE:
raise AssertionError("HOLEtraj does not close file descriptors (Issue 129)")
elif err.errno == errno.ENOENT:
raise OSError(errno.ENOENT, "HOLE binary not found")
raise
finally:
# make sure to restore open file limit !!
self._restore_rlimits()
def test_hole_module_fd_closure(self):
"""MDAnalysis.analysis.hole: Issue 129: ensure low level file descriptors to PDB files used by Hole program are properly closed"""
# If Issue 129 isn't resolved, this function will produce an OSError on
# the system, and cause many other tests to fail as well.
#
# Successful test takes ~10 s, failure ~2 s.
try:
# Hasten failure by setting "ulimit -n 64" (can't go too low because of open modules etc...)
import resource
resource.setrlimit(resource.RLIMIT_NOFILE,
(64, self.hard_max_open_files))
except ImportError:
raise NotImplementedError(
"Test cannot be run without the resource module.")
with tempdir.in_tempdir():
try:
# will need to have the 'hole' command available in the path
H = HOLEtraj(self.universe, cvect=[0, 1, 0], sample=20.0)
except OSError as err:
if err.errno == errno.ENOENT:
raise OSError(errno.ENOENT, "HOLE binary not found")
raise
finally:
self._restore_rlimits()
# pretty unlikely that the code will get through 2 rounds if the MDA
# issue 129 isn't fixed, although this depends on the file descriptor
# open limit for the machine in question
try:
for i in xrange(2):
# will typically get an OSError for too many files being open after
# about 2 seconds if issue 129 isn't resolved
H.run()
except OSError as err:
if err.errno == errno.EMFILE:
raise AssertionError(
"HOLEtraj does not close file descriptors (Issue 129)")
elif err.errno == errno.ENOENT:
raise OSError(errno.ENOENT, "HOLE binary not found")
raise
finally:
# make sure to restore open file limit !!
self._restore_rlimits()
def run_hole_traj(file, outname, name):
if 'pfht1' in name:
H = HOLEtraj(file,
executable='/home/semccomas/hole2/exe/hole',
cvect=[0, 0, 1],
cpoint=[51.435, 51.255, 38.52],
sample=0.01) #52.935 #diff cvect for pfht1 and glut3
elif 'glut' in name:
H = HOLEtraj(file,
executable='/home/semccomas/hole2/exe/hole',
cvect=[0, 0, 1],
cpoint=[50.035, 51.655, 52.52],
sample=0.01)
##old H = HOLEtraj(file, executable = '/home/semccomas/hole2/exe/hole', cvect = [0,0,1], cpoint = [50.035, 51.655, 52.52])
H.run()
H.save(outname)
import matplotlib.pyplot as plt
import matplotlib.cm
import sys
from MDAnalysis.analysis.hole import HOLE, HOLEtraj
from MDAnalysis import Universe
import numpy as np
import pandas as pd
script_name = sys.argv[0]
top = sys.argv[1]
traj = sys.argv[2]
run = sys.argv[3]
u = Universe(top, traj)
H = HOLEtraj(u, cpoint=True, step=25, cvect=[0,0,1], endrad=9, executable="~/hole2/exe/hole")
if run == 'True':
H.run()
H.save(filename='hole.pickle')
else:
import cPickle
H.profiles = cPickle.load(open('hole.pickle'))
minrad = H.min_radius()
I9 = []
for q, profile in H:
d = {'radius':profile.radius, 'coord':profile.rxncoord}
data = pd.DataFrame(d)
I9.append(data['radius'][data['coord'].between(56,65,inclusive=True)].min())
## new_ts = mda.transformations.center_in_box(pore_sel,point=[0,0,0])(ts)
# u.ts = mda.transformations.center_in_box(pore_sel,point=[0,0,0])(ts)
#rotating
#u2=mda.Universe('.pdb')
#annoying wt sel
#pore_entry_sel=u.select_atoms("resid 186 190 363 241 and name CA")
pore_entry_sel = u.select_atoms("resid 993 352")
#pore_entry_sel=u.select_atoms("resid 334 336 352 and name CA")
pore_start = pore_entry_sel.center_of_mass()
#pore_start= [160.598007, 158.057007, 163.794006]
print(pore_start)
sphpdb = str(sys.argv[-1])[:-4] + '.sph'
print(sphpdb)
H = HOLEtraj(u,
cpoint=pore_start,
cvect=[0, 0, 1],
executable="~/md/hole2/exe/hole") # set path to your hole binary
#H = HOLE('./6msm_prot.pdb', executable="~/md/hole2/exe/hole") # set path to your hole binary
H.run()
os.rename('hole.sph', sphpdb)
#H.collect()
H.plot(linewidth=3, color="black", label=False)
def H(self, universe, tmpdir):
with tmpdir.as_cwd():
H = HOLEtraj(universe, start=self.start, stop=self.stop, raseed=31415)
H.run()
return H