def interpreteInputParameters(self):
"""Parse the input parameters for the analysis.
"""
# Parses the parameters that are common to different analysis.
Analysis.interpreteInputParameters(self)
# The 'temperature' input parameter. It must be a float or a value convertible to a float > 0.
# Must be a float or convertible to a float.
try:
self.temperature = float(self.parameters['temperature'])
# The value can not be converted to a float.
except ValueError:
raise Error('Error when parsing "temperature" parameter: must be a float or a value convertible to a float.')
else:
# Must > 0.
if self.temperature <= 0.0:
raise Error('Error when parsing "temperature" parameter: must be > 0.')
self.buildTimeInfo()
self.subset = self.selectAtoms(self.subsetDefinition)
self.nSelectedAtoms = len(self.subset)
self.mask = N.zeros(self.universe.numberOfAtoms(), typecode = N.Int0)
for aIndex in self.subset:
self.mask[aIndex] = 1
def testAnalysis(option, opt_str, value, parser):
"""
"""
if len(parser.rargs) == 0:
raise Error('No arguments for %s option.' % option)
if 'ALL' in parser.rargs:
selectedTests = availableTests
else:
selectedTests = parser.rargs
for n in selectedTests:
try:
t = eval(n.strip().upper() + 'Tests()')
except NameError:
LogMessage('error',
'%s test is not a valid analysis benchmark name.' % n,
['console'])
else:
try:
t.run()
except:
raise Error('An error occured when running %s test.' % n)
else:
LogMessage('info', t.summary, ['console'])
sys.exit(0)
def Generate_QShells(qShells):
genQShells = []
if isinstance(qShells, (list, tuple)):
genQShells = qShells
elif isinstance(qShells, str):
for qInter in [v.strip() for v in qShells.split(";")]:
qMin, qMax, dQ = [float(v) for v in qInter.split(":")]
temp = N.arange(qMin, qMax + 0.001 * dQ, dQ).tolist()
if temp[-1] > qMax:
del temp[-1]
genQShells.extend(temp)
else:
raise Error("%s: invalid format for qshells." % genQShells)
genQShells = [v for v in sorted(set(genQShells)) if v > 0.0]
if len(genQShells) == 0:
raise Error("%s triggered emptry qshells generation." % genQShells)
return genQShells
def interpreteInputParameters(self):
"""Parse the input parameters for the analysis.
"""
# Parses the parameters that are common to different analysis.
Analysis.interpreteInputParameters(self)
self.buildTimeInfo()
if (self.referenceFrame < 0) or (self.referenceFrame > len(
self.trajectory)):
self.referenceFrame = 0
LogMessage(
'warning',
'The reference frame must be an integer in [1,%s].\n\
It will be set to 1 for the running analysis.' %
len(self.trajectory), ['console'])
# The 'wignerindexes' input parameter. It must be string of the form j,m,n where j, m and n are the Wigner
# indexes.
if isinstance(self.parameters['wignerindexes'], str):
# Must be a string of three comma-separated integers.
try:
j, m, n = [
int(v) for v in self.parameters['wignerindexes'].split(',')
]
except:
raise Error(
'Error when parsing "wignerindexes" parameter: must be a string of the form "j,m,n".'
)
else:
if j < 0:
raise Error(
'Error when parsing "wignerindexes" parameter: j must be >= 0.'
)
if m > j:
raise Error(
'Error when parsing "wignerindexes" parameter: m must be <= j.'
)
if abs(n) > m:
raise Error(
'Error when parsing "wignerindexes" parameter: n must be <= n.'
)
self.wignerIndexes = (j, m, n)
self.group = self.selectGroups(self.groupDefinition)
self.nGroups = len(self.group)
if self.architecture != 'monoprocessor':
# The attribute trajectory is removed because it can not be pickled by Pyro.
delattr(self, 'trajectory')
def validate(self):
# An intput file must have been set.
self.inputFile = self.inputFileBrowser.getValue()
if not self.inputFile:
raise Error('Please enter an ASCII input file.')
self.outputFile = self.outputFileBrowser.getValue()
# An output file must have been set.
if not self.outputFile:
raise Error('Please enter a NetCDF output file.')
return True
def validate(self):
if not self.trajectory:
raise Error('No MMTK trajectory file loaded for animation.')
if self.trajectory != self.fileBrowser.getValue():
raise Error(
'Mismatch between the loaded trajectory and the displayed MMTK trajectory file name.\
You should validate that file by pressing Return on its corresponding entry.')
self.viewableAtoms = self.trajectory.universe.atomsWithDefinedPositions(
)
if not self.firstStepEntry.getValue():
self.first = 0
LogMessage(
'warning',
'First frame undefined. Frame 1 will be taken by default.',
['gui'])
else:
self.first = self.firstStepEntry.getValue() - 1
if self.first < 0:
raise Error('First frame not within [1,%d].' %
len(self.trajectory))
if not self.lastStepEntry.getValue():
self.last = 1
LogMessage(
'warning',
'Last frame undefined. Frame 1 will be taken by default.',
['gui'])
else:
self.last = self.lastStepEntry.getValue()
if self.last > len(self.trajectory):
raise Error('Last frame not within [1,%d].' % len(self.trajectory))
if not self.skipStepEntry.getValue():
self.skip = 1
LogMessage('warning',
'Frame skip undefined. 1 will be taken by default.',
['gui'])
else:
self.skip = self.skipStepEntry.getValue()
if (self.skip < 1) or (self.skip >= len(self.trajectory)):
raise Error('Last frame not within [1,%d[.' % len(self.trajectory))
return True
def initialize(self):
"""Initializes the analysis (e.g. parses and checks input parameters, set some variables ...).
"""
# The input parameters are parsed.
self.interpreteInputParameters()
if self.universe.basisVectors() is None:
raise Error(
'The universe must be periodic for this kind of calculation.')
self.S2 = {}
self.sequence = {}
self.hnLookup = {}
self.nChemicalObjects = len(self.universe.objectList())
chemicalObjects = self.universe.objectList()
for comp in range(self.nChemicalObjects):
obj = chemicalObjects[comp]
objName = self.chemicalObjectNames[comp]
if self.chemicalObjectInfo[objName]['objectclass'] in [
'PeptideChain', 'Protein'
]:
self.sequence[objName] = []
self.hnLookup[objName] = []
comp = 1
for r in obj.residues()[1:]:
if r.symbol.lower() != 'pro':
self.sequence[objName].append(r.sequence_number)
self.hnLookup[objName].append(comp)
comp += 1
self.S2[objName] = N.zeros(
(len(self.sequence[objName]), self.nFrames),
typecode=N.Float)
# Case where no protein or peptide chain was found in the universe.
if not self.sequence:
raise Error(
'The universe must contains at least one peptide chain to perform the analysis.'
)
self.scaleHydrogenPos = N.zeros((3, ), typecode=N.Float)
self.scaleOxygenPos = N.zeros((3, ), typecode=N.Float)
def __init__(self, master, frameLabel='', tagName='', contents=[]):
"""The constructor.
@param master: the parent widget of the combo widget.
@param frameLabel: the label for the Tkinter LabelFrame widget.
@type frameLabel: string or Tkinter.StringVar object.
@param tagLabel: the tag used for to document the widget. If set to '', the widget will not be documented.
@type tagLabel: string.
@param contents: a 3 elements list (integer) specifying respectively the first, the last and the resolution values
for the Tkinter Scale widget.
@type contents: list
"""
# The comboframe is set up.
ComboFrame.__init__(self, master, frameLabel, tagName)
# At least one option must be provided.
if len(contents) == 0:
raise Error('No values given to set up this combowidget.')
self.from_, self.to, self.resolution = contents
self.scale = Scale(self,
from_=self.from_,
to=self.to,
resolution=self.resolution,
length=200,
orient=HORIZONTAL)
self.scale.grid(row=0, column=0, sticky=E, padx=3)
def randomVector(directions=None):
"""Returns a normalized random vector on an axis, a plane or in space.
@param directions: if not None, a list of 2 Scientific.Vector that will define the plane on which
the vector should be generated.
@type directions: list of 2 Scientific.Vector or None
@return: a normalized random vector on a plane defined by |directions| or in space (|directions| = None).
@rtype: Scientific.Geometry.Vector object
"""
# 3D case.
if directions is None:
return randomDirection()
# 1D case.
if len(directions) == 1:
return directions[0]
# 2D case.
elif len(directions) == 2:
# The first vector of the plane.
v1, v2 = directions
# v1 /\ v2.
axis = (v1.cross(v2))
if axis.length() == 0.0:
raise Error(
'Your basis vectors are colinear. Can not build a plane out of them.'
)
return randomDirection2D(axis)
def convolution(inputSeries1, inputSeries2):
"""Returns the numerical convolution between two signals.
@param inputSeries1: the first signal
@type inputSeries1: NumPy array
@param inputSeries2: the second signal.
@type inputSeries2: NumPy array
@return: the result of the convolution.
@rtype: NumPy array
@note: if |inputSeries1| is a multidimensional array the convolution calculation is performed on
the first dimension.
@note: the convolution is computed using the convolve function of NumPy package.
"""
# The signals must not be empty.
if (len(inputSeries1) == 0) | (len(inputSeries2) == 0):
raise Error('One or both inputSeries are empty.')
# The convolution between inputSeries1 and inputSeries2.
# A 1D Numeric array of dimension len(inputSeries1)*len(inputSeries2)-1
return N.convolve(inputSeries1, inputSeries2)
def openTrajectory(self, event=None):
"""
Ths method is called when the user clicks on the 'Browse' button of the trajectory visualization dialog.
It opens a file browser. After the file selection some of the dialog widgets are updated with the informations
coming from the loaded trajectory.
"""
# Case where the user enters a file name directly in the entry widget without using the browser.
if event is not None:
if event.widget == self.fileBrowser.entry:
filename = self.fileBrowser.getValue()
else:
return
else:
# The name of the NetCDF file to load.
filename = askopenfilename(parent = self,\
filetypes = [('NetCDF file','*.nc')],\
initialdir = PREFERENCES['trajfile_path'])
# The file must exist.
if filename:
try:
# The trajectory is loaded.
self.trajectory = Trajectory(None, filename, 'r')
except IOError:
raise Error('Can not read the trajectory.')
else:
# The control variables are updated with the informations about the loaded trajectory.
self.fileBrowser.setValue(filename)
self.selectedStepEntry.setValue('1')
return 'break'
def correlation(inputSeries1, inputSeries2=None):
"""Returns the numerical correlation between two signals.
@param inputSeries1: the first signal.
@type inputSeries1: NumPy array
@param inputSeries2: if not None, the second signal otherwise the correlation will be an autocorrelation.
@type inputSeries2: NumPy array or None
@return: the result of the numerical correlation.
@rtype: NumPy array
@note: if |inputSeries1| is a multidimensional array the correlation calculation is performed on
the first dimension.
@note: The correlation is computed using the FCA algorithm.
"""
# The signal must not be empty.
if len(inputSeries1) <= 0:
raise Error('One or both time series are empty.')
# The length of inputSeries1 is stored in inputSeries1Length
inputSeries1Length = len(inputSeries1)
# extendedLength = 2*len(inputSeries1)
extendedLength = 2 * inputSeries1Length
# The FCA algorithm:
# 1) computation of the FFT of inputSeries1 zero-padded until extendedLength
# The computation is done along the 0-axis
FFTSeries1 = fft(inputSeries1, extendedLength, 0)
if inputSeries2 is None:
# Autocorrelation case
FFTSeries2 = FFTSeries1
else:
# 2) computation of the FFT of inputSeries2 zero-padded until extendedLength
# The computation is done along the 0-axis
FFTSeries2 = fft(inputSeries2, extendedLength, 0)
# 3) Product between FFT(inputSeries1)* and FFT(inputSeries2)
FFTSeries1 = N.conjugate(FFTSeries1) * FFTSeries2
# 4) inverse FFT of the product
# The computation is done along the 0-axis
FFTSeries1 = inverse_fft(FFTSeries1, len(FFTSeries1), 0)
# This refers to (1/(N-m))*Sab in the published algorithm.
# This is the correlation function defined for positive indexes only.
if len(FFTSeries1.shape) == 1:
corr = FFTSeries1.real[:inputSeries1Length] / (
inputSeries1Length - N.arange(inputSeries1Length))
else:
corr = N.add.reduce(FFTSeries1.real[:inputSeries1Length], 1) / (
inputSeries1Length - N.arange(inputSeries1Length))
return corr
def apply(self):
try:
if os.path.exists(PREFERENCES['vmd_path']):
definePDBViewer('vmd', PREFERENCES['vmd_path'])
else:
raise
except:
raise Error(
'Error when defining VMD molecular viewer from %s path.' %
PREFERENCES['vmd_path'])
try:
# This MMTK function calls VMD to visualize the trajectory.
viewTrajectory(trajectory = self.trajectory, first = self.first, last = self.last, skip = self.skip,\
subset = self.viewableAtoms)
except:
raise Error('Error when animating the trajectory.')
def getValue(self):
"""Returns the value of the control variable linked to the Tkinter Entry widget if it is an integer otherwise
throws an error.
"""
try:
return int(self.variable.get())
except ValueError:
raise Error('%s is not an integer' % self.variable.get())
def getValue(self):
"""Returns the value of the control variable linked to the Tkinter Entry widget if it is a string otherwise
throws an error.
"""
try:
if self.variable.get():
return str(self.variable.get())
else:
return None
except:
raise Error('%s is not a string' % self.variable.get())
def validate(self):
# This is the list of the test sets selected by the |checkSimulationsDialog| dialog.
self.selectedTestSets = [
self.testListLb.lb.get(int(testSet))
for testSet in self.testListLb.lb.curselection()
]
if not self.selectedTestSets:
raise Error('No Test selected.')
return True
def interpreteInputParameters(self):
"""Parse the input parameters for the analysis.
"""
# Parses the parameters that are common to different analysis.
Analysis.interpreteInputParameters(self)
# Parses the analysis specific parameters.
# The 'filter' input parameter. Must be a string of the form 'fmin:fmax' where fmin and fmax are respectively
# the min and max frequencies of the filter.
if isinstance(self.parameters['filter'],str):
try:
# Sets the |self.freqMin| and |self.freqMax| attributes to respectively the min and max frequencies.
self.freqMin, self.freqMax = [float(v) for v in self.parameters['filter'].split(':')]
except:
raise Error('Error when parsing "filter" parameter: must be a string of the form fmin:fmax.')
# The min frequency must be >= 0.
if self.freqMin < 0.0:
raise Error('Error when parsing "filter" parameter: the min frequency must be >= 0.')
# The max frequency must be > min frequency.
if self.freqMin >= self.freqMax:
raise Error('Error when parsing "filter" parameter: the max frequency must be > min frequency.')
# Otherwise raises an error.
else:
raise Error('Error when parsing "filter" parameter: must be a string.')
self.buildTimeInfo()
self.subset = self.selectAtoms(self.subsetDefinition)
self.nSelectedAtoms = len(self.subset)
if self.architecture != 'monoprocessor':
# The attribute trajectory is removed because it can not be pickled by Pyro.
delattr(self, 'trajectory')
def validate(self):
if not self.trajectory:
raise Error('No MMTK trajectory file loaded for extraction.')
if self.trajectory.filename != self.fileBrowser.getValue():
raise Error(
'Mismatch between the loaded trajectory and the displayed MMTK trajectory file name.\
You should validate that file by pressing Return on its corresponding entry.')
# A frame selection must have been set.
if not self.selectedStepEntry.getValue():
self.selectedFrames = '1'
LogMessage(
'warning',
'No frame selected. Frame 1 will be extracted by default.',
['gui'])
else:
self.selectedFrames = self.selectedStepEntry.getValue().strip()
try:
self.selectedFrames = eval(self.selectedFrames)
# The entry can be an integer.
if isinstance(self.selectedFrames, int):
self.selectedFrames = [self.selectedFrames]
# The entry can be a list or a tuple.
elif isinstance(self.selectedFrames, (list, tuple)):
pass
except:
try:
temp = []
self.selectedFrames = [
temp.extend(range(int(v[0]),
int(v[1]) + 1, int(v[2]))) for v in
re.findall('(\d+):(\d+):(\d+)', self.selectedFrames)
]
self.selectedFrames = temp
except:
raise Error('Wrong format for frame selection.')
# Check that every selected step is valid.
for s in self.selectedFrames:
if not isinstance(s, int):
raise Error('Wrong entry for frame selection.')
if (s <= 0) or (s > len(self.trajectory)):
raise Error(
'Some selected frame number are not within [1,%d].' %
len(self.trajectory))
# A PDB output file name must have been set.
self.pdbFile = self.pdbFileBrowser.getValue()
if not self.pdbFile:
raise Error('Please enter a PDB output file.')
return True
def runAnalysis(self):
"""Runs the analysis directly from the GUI.
"""
self.parameters['estimate'] = 'no'
if not self.parameters.has_key('pyroserver'):
self.actualAnalysis = eval(
'%s_serial(parameters = self.parameters, statusBar = self.statusBar)'
% self.db_internalname)
else:
if self.parameters['pyroserver'].lower() == 'monoprocessor':
self.actualAnalysis = eval(
'%s_serial(parameters = self.parameters, statusBar = self.statusBar)'
% self.db_internalname)
elif self.parameters['pyroserver'][:14].lower(
) == 'multiprocessor':
self.actualAnalysis = eval(
'%s_parallel(parameters = self.parameters, statusBar = self.statusBar)'
% self.db_internalname)
elif self.parameters['pyroserver'][:7].lower() == 'cluster':
self.actualAnalysis = eval(
'%s_parallel(parameters = self.parameters, statusBar = self.statusBar)'
% self.db_internalname)
else:
raise Error('The pyro server was not set properly')
t = self.actualAnalysis.runAnalysis()
self.parent.info.insert(contents='\n\n\nPERFORMED ANALYSIS:\n\n')
self.parent.info.insert(contents=self.actualAnalysis.information)
message = 'Analysis run successfully in \n %(days)s days %(hours)s hours %(minutes)s minutes %(seconds)s seconds.\n\n' % t
if self.actualAnalysis.toPlot is None:
# The information dialog with the predicted analysis time.
LogMessage('info', message, ['gui'])
else:
# Try to import the matplotlib module.
try:
from nMOLDYN.GUI.PlotNetCDFVariableDialog import PlotNetCDFVariableDialog
except:
return
else:
message += 'Do you want to plot the results right now ?'
q = askyesno(title='Question', message=message)
if q:
PlotNetCDFVariableDialog(self,
**self.actualAnalysis.toPlot)
def __init__(self,
master,
frameLabel='',
tagName='',
contents=[],
default=0):
"""The constructor.
@param master: the parent widget of the combo widget.
@param frameLabel: the label for the Tkinter LabelFrame widget.
@type frameLabel: string or Tkinter.StringVar object.
@param tagLabel: the tag used for to document the widget. If set to '', the widget will not be documented.
@type tagLabel: string.
@param contents: a tuple (string) specifying the names of for the entries to insert in the Tkinter Spinbox widget.
@type contents: tuple
@param default: an integer specifying which entry of the Tkinter Spinbox widget will be displayed by default.
@type default: integer
"""
# The comboframe is set up.
ComboFrame.__init__(self, master, frameLabel, tagName)
# At least one option must be provided.
if len(contents) == 0:
raise Error('No option given to set up this combowidget.')
self.type = type(contents[0])
for v in contents:
if type(v) != self.type:
self.type = str
# The frame that will host the option menu widget is set up.
spinboxFrame = Frame(self)
spinboxFrame.grid(row=0, column=1, sticky=E, padx=3)
self.contents = contents
self.default = default
self.spinbox = Spinbox(spinboxFrame,
values=self.contents,
wrap=True,
width=4,
bg='white')
self.spinbox.grid(sticky=E)
self.setValue(self.contents[self.default])
def parseInterval(interval):
"""This function convert a string of the form xmin:xmax:dx to an array
@param interval: a string of the form 'mini:maxi:delta' to convert.
@type interval: string
@return: a list of the form [xmin, xmin + dx, xmin + 2*dx ...]
@rtype: list
"""
if not isinstance(interval, str):
raise Error(
'Error when parsing %s parameter: wrong format for the string.' %
pName)
# The string must be three semi colon-separated floats.
try:
xMin, xMax, dX = [float(v) for v in interval.split(':')]
except:
raise Error(
'Error when parsing % string: must be of the form "xmin:xmax:dx".'
% interval)
else:
# The number of bins corresponding to the given interval.
nBins = int((xMax - xMin) / dX)
# The actual value of xMax is recomputed.
xMax = xMin + nBins * dX
values = linspace(xMin, xMax, nBins + 1, True)
values.sort()
return values
def internalRun(self):
"""Performs the analysis in parallel mode.
"""
from Scientific.DistributedComputing.MasterSlave import initializeMasterProcess, TaskRaisedException, GlobalStateValue
pyroServer = setUpPyroServer()
if self.taskName is None:
# This should be enough to create a unique task name.
self.taskName = '%s_%s_%s' % (self.db_shortname, getpass.getuser(), '_'.join(asctime().split()))
if self.architecture == 'multiprocessor':
tasks = initializeMasterProcess(self.taskName)
elif self.architecture == 'cluster':
tasks = initializeMasterProcess(self.taskName, slave_module='nMOLDYN.Analysis.Slave')
else:
raise Error('Illegal parallel mode %s' % self.architecture)
# The instance of the running analysis is made global for all the process.
tasks.setGlobalState(analysis=self)
# The master registers the tasks to be done by the slave.
for fIndex in self.frameIndexes:
task_id = tasks.requestTask("analysisPerElement",
GlobalStateValue(1, 'analysis'),
fIndex,
self.trajectoryFilename)
# The slaves are started but the calculation is not started actually.
# In case of a cluster run, wait for calls to the task_manager.
startSlaves(self.taskName, self.architecture, self.numberOfProcs)
# The analysis actual starting time.
self.chrono = default_timer()
for fIndex in self.frameIndexes:
try:
task_id, tag, (frameIndex, x) = tasks.retrieveResult("analysisPerElement")
self.combine(frameIndex,x)
self.updateJobProgress(self.nFrames)
except TaskRaisedException, e:
LogMessage('error', e.traceback, ['console'])
raise
except:
def apply(self):
try:
if os.path.exists(PREFERENCES['vmd_path']):
definePDBViewer('vmd', PREFERENCES['vmd_path'])
else:
raise
except:
raise Error('Error when defining the PDB viewer from %s path.' % PREFERENCES['vmd_path'])
try:
local = {}
skeleton = eval(self.description, vars(Skeleton), local)
universe = skeleton.make({}, self.avgStruct)
universe.setCellParameters(self.cell)
avg = Configuration(universe, self.avgStruct)
pseudoTraj = [avg]
for comp in range(self.nFrames):
vibr = copy.copy(avg)
for selMode in self.selectedMode:
dx = copy.copy(self.dx[selMode])
dx.shape = (universe.numberOfAtoms(), 3)
d = ParticleVector(universe, dx)
vibr += self.amplitude*Num.sin(2.0*Num.pi*float(comp)/self.nFrames)*d
pseudoTraj.append(vibr)
viewSequenceVMD(universe, pseudoTraj, periodic = 1)
except:
raise Error('Error when animating the selected mode(s).')
def validate(self):
# An input file must have been set.
self.inputFile = self.inputFileBrowser.getValue()
if not self.inputFile:
raise Error('Please enter a NetCDF input file.')
# The float precision entry is checked and stored.
self.floatPrecision = self.floatPrecisionEntry.getValue()
if self.floatPrecision <= 0:
raise Error('The float precision must > 0.')
# The double precision entry is checked and stored.
self.doublePrecision = self.doublePrecisionEntry.getValue()
if self.doublePrecision <= 0:
raise Error('The Double precision must > 0.')
# An output file must have been set.
self.outputFile = self.outputFileBrowser.getValue()
if not self.outputFile:
raise Error('Please enter an ASCII output file.')
# The extension '.cdl' is appended to the output file name if necessary.
if self.outputFile[-4:] != '.cdl':
self.outputFile += '.cdl'
# The selected variables are stored.
self.selectedVariables = []
for k, v in self.variables.items():
if v.get():
self.selectedVariables.append(k)
if not self.selectedVariables:
raise Error('No NetCDF variables selected for conversion.')
return True
def internalRun(self):
"""Performs the analysis in parallel mode.
"""
from Scientific.DistributedComputing.MasterSlave import initializeMasterProcess, TaskRaisedException, GlobalStateValue
# The Pyro server is setup.
pyroServer = setUpPyroServer()
# If no task name was assigned to the job, build one.
if self.taskName is None:
self.taskName = '%s_%s_%s' % (self.db_shortname, getpass.getuser(), '_'.join(asctime().split()))
if self.architecture == 'multiprocessor':
tasks = initializeMasterProcess(self.taskName)
elif self.architecture == 'cluster':
tasks = initializeMasterProcess(self.taskName, slave_module='nMOLDYN.Analysis.Slave')
else:
raise Error('Illegal parallel mode %s' % self.architecture)
tasks.setGlobalState(analysis=self)
for aIndex in self.subset:
task_id = tasks.requestTask("analysisPerElement",
GlobalStateValue(1, 'analysis'),
aIndex,
self.trajectoryFilename)
startSlaves(self.taskName, self.architecture, self.numberOfProcs)
# The analysis actual starting time.
self.chrono = default_timer()
for aIndex in self.subset:
try:
task_id, tag, (atomIndex, x) = tasks.retrieveResult("analysisPerElement")
self.combine(atomIndex, x)
self.updateJobProgress(self.nSelectedAtoms)
except TaskRaisedException, e:
LogMessage('error', e.traceback, ['console'])
raise
except:
def _planar_qvectors(self):
hkl_dir = self._generate_hkls()
self.hkl_dir = []
factor = pgcd(hkl_dir[0])
self.hkl_dir.append(Vector(hkl_dir[0]) / factor)
factor = pgcd(hkl_dir[1])
self.hkl_dir.append(Vector(hkl_dir[1]) / factor)
self.qDirections = []
self.qDirections.append(self.transRecBasis * self.hkl_dir[0])
self.qDirections.append(self.transRecBasis * self.hkl_dir[1])
if self.qDirections[0].cross(self.qDirections[1]).length() <= 0:
raise Error(
"The q plan must be defined by two non-colinear q-directions.")
for q in self.qShells:
qMin = max(q - 0.5 * self.qShellWidth, 0.0)
qMax = q + 0.5 * self.qShellWidth
indMax = [int(qMax / v.length()) + 2 for v in self.qDirections]
grid = N.transpose(numpy.mgrid[-indMax[0]:indMax[0],
-indMax[1]:indMax[1]])
indRange = (-grid).reshape(grid.size / 2,
2).tolist() + grid.reshape(
grid.size / 2, 2).tolist()
shuffle(indRange)
qVects, hkls = self._explicit_qvectors(qMin, qMax, indRange)
if qVects:
self.qRadii.append(q)
self.qVectors.append(qVects)
self.hkls.append(hkls)
def invFFT(inputSeries):
"""Returns the inverse FFT of a signal.
@param inputSeries: the signal.
@type inputSeries: NumPy array
@return: the inverse FFT transformed signal.
@rtype: NumPy array
@note: the inverse FFT is computed using the inverse_fft function of Scientific.FFT package.
"""
# The signal must not be empty.
if len(inputSeries) == 0:
raise Error('The inputSeries is empty.')
# The inverse FFT of inputSeries
return inverse_fft(inputSeries, len(inputSeries), 0)
def insert(self, contents=[]):
"""Inserts a list of items (string) in the Tkinter Listbox widget.
@param contents: a list (string) specifying the items to insert in the Tkinter Listbox widget.
@type contents: list
"""
# Some checkings.
if not isinstance(contents, (list, tuple, dict)):
raise Error(
'The object of type %s cannot be inserted into a listbox.' %
contents.__class__.__name__)
self.cleanup()
# Loop over list to insert in the listbox.
for c in contents:
self.lb.insert(END, c)
def _axial_qvectors(self):
hkl_dir = self._generate_hkls()
factor = pgcd(hkl_dir[0])
self.hkl_dir = [Vector(hkl_dir[0]) / factor]
self.qDirections = [self.transRecBasis * self.hkl_dir[0]]
qLength = self.qDirections[0].length()
if qLength <= 0.0:
raise Error(
"The %s node gave a null direction in the reciprocal space." %
self.qDirection)
for q in self.qShells:
qMin = max(q - 0.5 * self.qShellWidth, 0.0)
if qLength > qMin:
continue
qMax = q + 0.5 * self.qShellWidth
indMin = int(qMin / qLength)
indMax = int(qMax / qLength) + 1
indRange = range(-indMax, -indMin + 1) + range(indMin, indMax + 1)
shuffle(indRange)
indRange = [[v] for v in indRange]
qVects, hkls = self._explicit_qvectors(qMin, qMax, indRange)
if qVects:
self.qRadii.append(q)
self.qVectors.append(qVects)
self.hkls.append(hkls)
def __init__(self,
master,
frameLabel='',
tagName='',
contents=[],
default=0):
"""The constructor.
@param master: the parent widget of the combo widget.
@param frameLabel: the label for the Tkinter LabelFrame widget.
@type frameLabel: string or Tkinter.StringVar object.
@param tagLabel: the tag used for to document the widget. If set to '', the widget will not be documented.
@type tagLabel: string.
@param contents: a list (string) specifying the names of for the entries each Tkinter OptionMenu widget.
@type contents: list
@param default: an integer specifying which entry of the Tkinter optionMenu widget will be displayed by default.
@type default: integer
"""
# The comboframe is set up.
ComboFrame.__init__(self, master, frameLabel, tagName)
# At least one option must be provided.
if len(contents) == 0:
raise Error('No option given to set up this combowidget.')
# The frame that will host the option menu widget is set up.
optionFrame = Frame(self)
optionFrame.grid(row=0, column=1, sticky=E, padx=3)
self.contents = contents
self.optionVar = StringVar()
self.optionVar.set(self.contents[default])
self.option = OptionMenu(optionFrame, self.optionVar, *contents)
self.option.grid(sticky=E)