#
# This file is part of Hooke.
#
-# Hooke is free software: you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public
-# License as published by the Free Software Foundation, either
-# version 3 of the License, or (at your option) any later version.
+# Hooke is free software: you can redistribute it and/or modify it
+# under the terms of the GNU Lesser General Public License as
+# published by the Free Software Foundation, either version 3 of the
+# License, or (at your option) any later version.
#
-# Hooke is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU Lesser General Public License for more details.
+# Hooke is distributed in the hope that it will be useful, but WITHOUT
+# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
+# or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General
+# Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with Hooke. If not, see
"""
import copy
+import logging
import numpy
import scipy
from ..command import Command, Argument, Failure, NullQueue
from ..config import Setting
from ..curve import Data
-from ..plugin import Builtin
+from ..plugin import Plugin
from ..util.fit import PoorFit, ModelFitter
+from ..util.si import join_data_label, split_data_label
from .curve import CurveArgument
-def scale(hooke, curve):
+def scale(hooke, curve, block=None):
+ """Run 'add block force array' on `block`.
+
+ Runs 'zero block surface contact point' first, if necessary. Does
+ not run either command if the columns they add to the block are
+ already present.
+
+ If `block` is `None`, scale all blocks in `curve`.
+ """
commands = hooke.commands
contact = [c for c in hooke.commands
if c.name == 'zero block surface contact point'][0]
force = [c for c in hooke.commands if c.name == 'add block force array'][0]
+ cant_adjust = [c for c in hooke.commands
+ if c.name == 'add block cantilever adjusted extension array'][0]
inqueue = None
outqueue = NullQueue()
- for i,block in enumerate(curve.data):
- numpy.savetxt(open('curve.dat', 'w'), block, delimiter='\t')
- params = {'curve':curve, 'block':i}
- try:
- contact._run(hooke, inqueue, outqueue, params)
- except PoorFit, e:
- raise PoorFit('Could not fit %s %s: %s'
- % (curve.path, i, str(e)))
- force._run(hooke, inqueue, outqueue, params)
+ if block == None:
+ for i in range(len(curve.data)):
+ scale(hooke, curve, block=i)
+ else:
+ params = {'curve':curve, 'block':block}
+ b = curve.data[block]
+ if ('surface distance (m)' not in b.info['columns']
+ or 'surface deflection (m)' not in b.info['columns']):
+ try:
+ contact.run(hooke, inqueue, outqueue, **params)
+ except PoorFit, e:
+ raise PoorFit('Could not fit %s %s: %s'
+ % (curve.path, block, str(e)))
+ if ('deflection (N)' not in b.info['columns']):
+ force.run(hooke, inqueue, outqueue, **params)
+ if ('cantilever adjusted extension (m)' not in b.info['columns']):
+ cant_adjust.run(hooke, inqueue, outqueue, **params)
return curve
+
class SurfacePositionModel (ModelFitter):
- """
+ """Bilinear surface position model.
The bilinear model is symmetric, but the parameter guessing and
sanity checks assume the contact region occurs for lower indicies
In order for this model to produce a satisfactory fit, there
should be enough data in the off-surface region that interactions
due to proteins, etc. will not seriously skew the fit in the
- off-surface region.
-
-
- We guess
+ off-surface region. If you don't have much of a tail, you can set
+ the `info` dict's `ignore non-contact before index` parameter to
+ the index of the last surface- or protein-related feature.
"""
def model(self, params):
"""A continuous, bilinear model.
:math:`p_3` is the slope of the second region.
"""
p = params # convenient alias
- if self.info.get('force zero non-contact slope', None) == True:
+ rNC_ignore = self.info['ignore non-contact before index']
+ if self.info['force zero non-contact slope'] == True:
p = list(p)
p.append(0.) # restore the non-contact slope parameter
r2 = numpy.round(abs(p[2]))
if r2 < len(self._data)-1:
self._model_data[r2:] = \
p[0] + p[1]*p[2] + p[3] * numpy.arange(len(self._data)-r2)
+ if r2 < rNC_ignore:
+ self._model_data[r2:rNC_ignore] = self._data[r2:rNC_ignore]
return self._model_data
- def set_data(self, data, info=None):
- super(SurfacePositionModel, self).set_data(data, info)
- if info == None:
- info = {}
- self.info = info
- self.info['min position'] = 0
- self.info['max position'] = len(data)
- self.info['max deflection'] = data.max()
- self.info['min deflection'] = data.min()
- self.info['position range'] = self.info['max position'] - self.info['min position']
- self.info['deflection range'] = self.info['max deflection'] - self.info['min deflection']
+ def set_data(self, data, info=None, *args, **kwargs):
+ super(SurfacePositionModel, self).set_data(data, info, *args, **kwargs)
+ if self.info == None:
+ self.info = {}
+ for key,value in [
+ ('force zero non-contact slope', False),
+ ('ignore non-contact before index', 6158),
+ ('min position', 0), # Store postions etc. to avoid recalculating.
+ ('max position', len(data)),
+ ('max deflection', data.max()),
+ ('min deflection', data.min()),
+ ]:
+ if key not in self.info:
+ self.info[key] = value
+ for key,value in [
+ ('position range',
+ self.info['max position'] - self.info['min position']),
+ ('deflection range',
+ self.info['max deflection'] - self.info['min deflection']),
+ ]:
+ if key not in self.info:
+ self.info[key] = value
def guess_initial_params(self, outqueue=None):
"""Guess the initial parameters.
right_slope = 0
self.info['guessed contact slope'] = left_slope
params = [left_offset, left_slope, kink_position, right_slope]
- if self.info.get('force zero non-contact slope', None) == True:
+ if self.info['force zero non-contact slope'] == True:
params = params[:-1]
return params
Notes
-----
-
- We guess offset scale (:math:`p_0`) as one tenth of the total
- deflection range, the kink scale (:math:`p_2`) as one tenth of
- the total index range, the initial (contact) slope scale
- (:math:`p_1`) as one tenth of the contact slope estimation,
- and the final (non-contact) slope scale (:math:`p_3`) is as
- one tenth of the initial slope scale.
+ We the scale as one tenth for each parameter.
"""
- offset_scale = self.info['deflection range']/10.
- left_slope_scale = abs(params[1])/10.
- kink_scale = self.info['position range']/10.
- right_slope_scale = left_slope_scale/10.
+ offset_scale = 0.1
+ left_slope_scale = 0.1
+ kink_scale = 0.1
+ right_slope_scale = 0.1
scale = [offset_scale, left_slope_scale, kink_scale, right_slope_scale]
- if self.info.get('force zero non-contact slope', None) == True:
+ if self.info['force zero non-contact slope'] == True:
scale = scale[:-1]
return scale
def fit(self, *args, **kwargs):
+ """Fit the model to the data.
+
+ Notes
+ -----
+ We change the `epsfcn` default from :func:`scipy.optimize.leastsq`'s
+ `0` to `1e-3`, so the initial Jacobian estimate takes larger steps,
+ which helps avoid being trapped in noise-generated local minima.
+ """
self.info['guessed contact slope'] = None
+ if 'epsfcn' not in kwargs:
+ kwargs['epsfcn'] = 1e-3 # take big steps to estimate the Jacobian
params = super(SurfacePositionModel, self).fit(*args, **kwargs)
params[2] = abs(params[2])
- if self.info.get('force zero non-contact slope', None) == True:
+ if self.info['force zero non-contact slope'] == True:
params = list(params)
params.append(0.) # restore the non-contact slope parameter
% (params[3], self.info['guessed contact slope']))
return params
-class VelocityClampPlugin (Builtin):
+
+class VelocityClampPlugin (Plugin):
def __init__(self):
super(VelocityClampPlugin, self).__init__(name='vclamp')
self._commands = [
SurfaceContactCommand(self), ForceCommand(self),
+ CantileverAdjustedExtensionCommand(self), FlattenCommand(self),
]
def default_settings(self):
class SurfaceContactCommand (Command):
"""Automatically determine a block's surface contact point.
- Uses the block's `z piezo (m)` and `deflection (m)` arrays.
- Stores the contact parameters in `block.info`'s `surface distance
- offset (m)` and `surface deflection offset (m)`. Model-specific
- fitting information is stored in `surface detection parameters`.
-
- The adjusted data columns `surface distance (m)` and `surface
- adjusted deflection (m)` are also added to the block.
-
You can select the contact point algorithm with the creatively
named `surface contact point algorithm` configuration setting.
Currently available options are:
Data block for which the force should be calculated. For an
approach/retract force curve, `0` selects the approaching curve and `1`
selects the retracting curve.
+""".strip()),
+ Argument(name='input distance column', type='string',
+ default='z piezo (m)',
+ help="""
+Name of the column to use as the surface position input.
+""".strip()),
+ Argument(name='input deflection column', type='string',
+ default='deflection (m)',
+ help="""
+Name of the column to use as the deflection input.
+""".strip()),
+ Argument(name='output distance column', type='string',
+ default='surface distance',
+ help="""
+Name of the column (without units) to use as the surface position output.
+""".strip()),
+ Argument(name='output deflection column', type='string',
+ default='surface deflection',
+ help="""
+Name of the column (without units) to use as the deflection output.
+""".strip()),
+ Argument(name='distance info name', type='string',
+ default='surface distance offset',
+ help="""
+Name (without units) for storing the distance offset in the `.info` dictionary.
+""".strip()),
+ Argument(name='deflection info name', type='string',
+ default='surface deflection offset',
+ help="""
+Name (without units) for storing the deflection offset in the `.info` dictionary.
+""".strip()),
+ Argument(name='fit parameters info name', type='string',
+ default='surface deflection offset',
+ help="""
+Name (without units) for storing fit parameters in the `.info` dictionary.
""".strip()),
],
help=self.__doc__, plugin=plugin)
def _run(self, hooke, inqueue, outqueue, params):
- data = params['curve'].data[int(params['block'])] # HACK, int() should be handled by ui
+ data = params['curve'].data[params['block']]
# HACK? rely on params['curve'] being bound to the local hooke
# playlist (i.e. not a copy, as you would get by passing a
# curve through the queue). Ugh. Stupid queues. As an
new = Data((data.shape[0], data.shape[1]+2), dtype=data.dtype)
new.info = copy.deepcopy(data.info)
new[:,:-2] = data
- new.info['columns'].extend(
- ['surface distance (m)', 'surface adjusted deflection (m)'])
- z_data = data[:,data.info['columns'].index('z piezo (m)')]
- d_data = data[:,data.info['columns'].index('deflection (m)')]
- i,deflection_offset,ps = self.find_contact_point(
- params['curve'], z_data, d_data, outqueue)
- surface_offset = z_data[i]
- new.info['surface distance offset (m)'] = surface_offset
- new.info['surface deflection offset (m)'] = deflection_offset
- new.info['surface detection parameters'] = ps
- new[:,-2] = z_data - surface_offset
- new[:,-1] = d_data - deflection_offset
- data = params['curve'].data[int(params['block'])] # HACK, int() should be handled by ui
- params['curve'].data[int(params['block'])] = new # HACK, int() should be handled by ui
+ name,dist_units = split_data_label(params['input distance column'])
+ name,def_units = split_data_label(params['input deflection column'])
+ new.info['columns'].extend([
+ join_data_label(params['output distance column'], dist_units),
+ join_data_label(params['output deflection column'], def_units),
+ ])
+ dist_data = data[:,data.info['columns'].index(
+ params['input distance column'])]
+ def_data = data[:,data.info['columns'].index(
+ params['input deflection column'])]
+ i,def_offset,ps = self.find_contact_point(
+ params['curve'], dist_data, def_data, outqueue)
+ dist_offset = dist_data[i]
+ new.info[join_data_label(params['distance info name'], dist_units
+ )] = dist_offset
+ new.info[join_data_label(params['deflection info name'], def_units
+ )] = def_offset
+ new.info[params['fit parameters info name']] = ps
+ new[:,-2] = dist_data - dist_offset
+ new[:,-1] = def_data - def_offset
+ params['curve'].data[params['block']] = new
def find_contact_point(self, curve, z_data, d_data, outqueue=None):
"""Railyard for the `find_contact_point_*` family.
Notes
-----
- Uses :func:`analyze_surf_pos_data_wtk` internally.
+ Uses :class:`SurfacePositionModel` internally.
"""
reverse = z_data[0] > z_data[-1]
if reverse == True: # approaching, contact region on the right
d_data = d_data[::-1]
- s = SurfacePositionModel(d_data)
- s.info['force zero non-contact slope'] = True
+ s = SurfacePositionModel(d_data, info={
+ 'force zero non-contact slope':True},
+ rescale=True)
offset,contact_slope,surface_index,non_contact_slope = s.fit(
outqueue=outqueue)
info = {
surface_index = len(d_data)-1-surface_index
return (numpy.round(surface_index), deflection_offset, info)
-class ForceCommand (Command):
- """Calculate a block's `deflection (N)` array.
- Uses the block's `deflection (m)` array and `spring constant
- (N/m)`.
+class ForceCommand (Command):
+ """Convert a deflection column from meters to newtons.
"""
def __init__(self, plugin):
super(ForceCommand, self).__init__(
Data block for which the force should be calculated. For an
approach/retract force curve, `0` selects the approaching curve and `1`
selects the retracting curve.
+""".strip()),
+ Argument(name='input deflection column', type='string',
+ default='surface deflection (m)',
+ help="""
+Name of the column to use as the deflection input.
+""".strip()),
+ Argument(name='output deflection column', type='string',
+ default='deflection',
+ help="""
+Name of the column (without units) to use as the deflection output.
+""".strip()),
+ Argument(name='spring constant info name', type='string',
+ default='spring constant (N/m)',
+ help="""
+Name of the spring constant in the `.info` dictionary.
""".strip()),
],
help=self.__doc__, plugin=plugin)
def _run(self, hooke, inqueue, outqueue, params):
- data = params['curve'].data[int(params['block'])] # HACK, int() should be handled by ui
+ data = params['curve'].data[params['block']]
# HACK? rely on params['curve'] being bound to the local hooke
# playlist (i.e. not a copy, as you would get by passing a
# curve through the queue). Ugh. Stupid queues. As an
new = Data((data.shape[0], data.shape[1]+1), dtype=data.dtype)
new.info = copy.deepcopy(data.info)
new[:,:-1] = data
- new.info['columns'].append('deflection (N)')
- d_data = data[:,data.info['columns'].index('surface adjusted deflection (m)')]
- new[:,-1] = d_data * data.info['spring constant (N/m)']
- params['curve'].data[int(params['block'])] = new # HACK, int() should be handled by ui
-
-
-class generalvclampCommands(object):
-
- def do_subtplot(self, args):
- '''
- SUBTPLOT
- (procplots.py plugin)
- Plots the difference between ret and ext current curve
- -------
- Syntax: subtplot
- '''
- #FIXME: sub_filter and sub_order must be args
-
- if len(self.plots[0].vectors) != 2:
- print 'This command only works on a curve with two different plots.'
- pass
-
- outplot=self.subtract_curves(sub_order=1)
-
- plot_graph=self.list_of_events['plot_graph']
- wx.PostEvent(self.frame,plot_graph(plots=[outplot]))
-
- def _plug_init(self):
- self.basecurrent=None
- self.basepoints=None
- self.autofile=''
-
- def do_distance(self,args):
- '''
- DISTANCE
- (generalvclamp.py)
- Measure the distance (in nm) between two points.
- For a standard experiment this is the delta X distance.
- For a force clamp experiment this is the delta Y distance (actually becomes
- an alias of zpiezo)
- -----------------
- Syntax: distance
- '''
- if self.current.curve.experiment == 'clamp':
- print 'You wanted to use zpiezo perhaps?'
- return
- else:
- dx,unitx,dy,unity=self._delta(set=1)
- print str(dx*(10**9))+' nm'
- to_dump='distance '+self.current.path+' '+str(dx*(10**9))+' nm'
- self.outlet.push(to_dump)
-
-
- def do_force(self,args):
- '''
- FORCE
- (generalvclamp.py)
- Measure the force difference (in pN) between two points
- ---------------
- Syntax: force
- '''
- if self.current.curve.experiment == 'clamp':
- print 'This command makes no sense for a force clamp experiment.'
- return
- dx,unitx,dy,unity=self._delta(set=1)
- print str(dy*(10**12))+' pN'
- to_dump='force '+self.current.path+' '+str(dy*(10**12))+' pN'
- self.outlet.push(to_dump)
-
-
- def do_forcebase(self,args):
- '''
- FORCEBASE
- (generalvclamp.py)
- Measures the difference in force (in pN) between a point and a baseline
- took as the average between two points.
-
- The baseline is fixed once for a given curve and different force measurements,
- unless the user wants it to be recalculated
- ------------
- Syntax: forcebase [rebase]
- rebase: Forces forcebase to ask again the baseline
- max: Instead of asking for a point to measure, asks for two points and use
- the maximum peak in between
- '''
- rebase=False #if true=we select rebase
- maxpoint=False #if true=we measure the maximum peak
-
- plot=self._get_displayed_plot()
- whatset=1 #fixme: for all sets
- if 'rebase' in args or (self.basecurrent != self.current.path):
- rebase=True
- if 'max' in args:
- maxpoint=True
-
- if rebase:
- print 'Select baseline'
- self.basepoints=self._measure_N_points(N=2, whatset=whatset)
- self.basecurrent=self.current.path
-
- if maxpoint:
- print 'Select two points'
- points=self._measure_N_points(N=2, whatset=whatset)
- boundpoints=[points[0].index, points[1].index]
- boundpoints.sort()
- try:
- y=min(plot.vectors[whatset][1][boundpoints[0]:boundpoints[1]])
- except ValueError:
- print 'Chosen interval not valid. Try picking it again. Did you pick the same point as begin and end of interval?'
- else:
- print 'Select point to measure'
- points=self._measure_N_points(N=1, whatset=whatset)
- #whatplot=points[0].dest
- y=points[0].graph_coords[1]
-
- #fixme: code duplication
- boundaries=[self.basepoints[0].index, self.basepoints[1].index]
- boundaries.sort()
- to_average=plot.vectors[whatset][1][boundaries[0]:boundaries[1]] #y points to average
-
- avg=np.mean(to_average)
- forcebase=abs(y-avg)
- print str(forcebase*(10**12))+' pN'
- to_dump='forcebase '+self.current.path+' '+str(forcebase*(10**12))+' pN'
- self.outlet.push(to_dump)
-
- def plotmanip_multiplier(self, plot, current):
- '''
- Multiplies all the Y values of an SMFS curve by a value stored in the 'force_multiplier'
- configuration variable. Useful for calibrations and other stuff.
- '''
-
- #not a smfs curve...
- if current.curve.experiment != 'smfs':
- return plot
-
- #only one set is present...
- if len(self.plots[0].vectors) != 2:
- return plot
-
- #multiplier is 1...
- if (self.config['force_multiplier']==1):
- return plot
-
- for i in range(len(plot.vectors[0][1])):
- plot.vectors[0][1][i]=plot.vectors[0][1][i]*self.config['force_multiplier']
-
- for i in range(len(plot.vectors[1][1])):
- plot.vectors[1][1][i]=plot.vectors[1][1][i]*self.config['force_multiplier']
-
- return plot
-
-
- def plotmanip_flatten(self, plot, current, customvalue=False):
- '''
- Subtracts a polynomial fit to the non-contact part of the curve, as to flatten it.
- the best polynomial fit is chosen among polynomials of degree 1 to n, where n is
- given by the configuration file or by the customvalue.
-
- customvalue= int (>0) --> starts the function even if config says no (default=False)
- '''
+ new.info['columns'].append(
+ join_data_label(params['output deflection column'], 'N'))
+ d_data = data[:,data.info['columns'].index(
+ params['input deflection column'])]
+ new[:,-1] = d_data * data.info[params['spring constant info name']]
+ params['curve'].data[params['block']] = new
- #not a smfs curve...
- if current.curve.experiment != 'smfs':
- return plot
- #only one set is present...
- if len(self.plots[0].vectors) != 2:
- return plot
-
- #config is not flatten, and customvalue flag is false too
- if (not self.config['flatten']) and (not customvalue):
- return plot
+class CantileverAdjustedExtensionCommand (Command):
+ """Remove cantilever extension from a total extension column.
+ """
+ def __init__(self, plugin):
+ super(CantileverAdjustedExtensionCommand, self).__init__(
+ name='add block cantilever adjusted extension array',
+ arguments=[
+ CurveArgument,
+ Argument(name='block', aliases=['set'], type='int', default=0,
+ help="""
+Data block for which the adjusted extension should be calculated. For
+an approach/retract force curve, `0` selects the approaching curve and
+`1` selects the retracting curve.
+""".strip()),
+ Argument(name='input distance column', type='string',
+ default='surface distance (m)',
+ help="""
+Name of the column to use as the distance input.
+""".strip()),
+ Argument(name='input deflection column', type='string',
+ default='deflection (N)',
+ help="""
+Name of the column to use as the deflection input.
+""".strip()),
+ Argument(name='output distance column', type='string',
+ default='cantilever adjusted extension',
+ help="""
+Name of the column (without units) to use as the deflection output.
+""".strip()),
+ Argument(name='spring constant info name', type='string',
+ default='spring constant (N/m)',
+ help="""
+Name of the spring constant in the `.info` dictionary.
+""".strip()),
+ ],
+ help=self.__doc__, plugin=plugin)
- max_exponent=12
- delta_contact=0
+ def _run(self, hooke, inqueue, outqueue, params):
+ data = params['curve'].data[params['block']]
+ # HACK? rely on params['curve'] being bound to the local hooke
+ # playlist (i.e. not a copy, as you would get by passing a
+ # curve through the queue). Ugh. Stupid queues. As an
+ # alternative, we could pass lookup information through the
+ # queue.
+ new = Data((data.shape[0], data.shape[1]+1), dtype=data.dtype)
+ new.info = copy.deepcopy(data.info)
+ new[:,:-1] = data
+ new.info['columns'].append(
+ join_data_label(params['output distance column'], 'm'))
+ z_data = data[:,data.info['columns'].index(
+ params['input distance column'])]
+ d_data = data[:,data.info['columns'].index(
+ params['input deflection column'])]
+ k = data.info[params['spring constant info name']]
+
+ z_name,z_unit = split_data_label(params['input distance column'])
+ assert z_unit == 'm', params['input distance column']
+ d_name,d_unit = split_data_label(params['input deflection column'])
+ assert d_unit == 'N', params['input deflection column']
+ k_name,k_unit = split_data_label(params['spring constant info name'])
+ assert k_unit == 'N/m', params['spring constant info name']
+
+ new[:,-1] = z_data - d_data / k
+ params['curve'].data[params['block']] = new
+
+
+class FlattenCommand (Command):
+ """Flatten a deflection column.
+
+ Subtracts a polynomial fit from the non-contact part of the curve
+ to flatten it. The best polynomial fit is chosen among
+ polynomials of degree 1 to `max degree`.
+
+ .. todo: Why does flattening use a polynomial fit and not a sinusoid?
+ Isn't most of the oscillation due to laser interference?
+ See Jaschke 1995 ( 10.1063/1.1146018 )
+ and the figure 4 caption of Weisenhorn 1992 ( 10.1103/PhysRevB.45.11226 )
+ """
+ def __init__(self, plugin):
+ super(FlattenCommand, self).__init__(
+ name='add flattened extension array',
+ arguments=[
+ CurveArgument,
+ Argument(name='block', aliases=['set'], type='int', default=0,
+ help="""
+Data block for which the adjusted extension should be calculated. For
+an approach/retract force curve, `0` selects the approaching curve and
+`1` selects the retracting curve.
+""".strip()),
+ Argument(name='max degree', type='int',
+ default=1,
+ help="""
+Highest order polynomial to consider for flattening. Using values
+greater than one usually doesn't help and can give artifacts.
+However, it could be useful too. (TODO: Back this up with some
+theory...)
+""".strip()),
+ Argument(name='input distance column', type='string',
+ default='surface distance (m)',
+ help="""
+Name of the column to use as the distance input.
+""".strip()),
+ Argument(name='input deflection column', type='string',
+ default='deflection (N)',
+ help="""
+Name of the column to use as the deflection input.
+""".strip()),
+ Argument(name='output deflection column', type='string',
+ default='flattened deflection',
+ help="""
+Name of the column (without units) to use as the deflection output.
+""".strip()),
+ Argument(name='fit info name', type='string',
+ default='flatten fit',
+ help="""
+Name of the flattening information in the `.info` dictionary.
+""".strip()),
+ ],
+ help=self.__doc__, plugin=plugin)
- if customvalue:
- max_cycles=customvalue
- else:
- max_cycles=self.config['flatten'] #Using > 1 usually doesn't help and can give artefacts. However, it could be useful too.
-
- contact_index=self.find_contact_point()
-
- valn=[[] for item in range(max_exponent)]
- yrn=[0.0 for item in range(max_exponent)]
- errn=[0.0 for item in range(max_exponent)]
-
- #Check if we have a proper numerical value
- try:
- zzz=int(max_cycles)
- except:
- #Loudly and annoyingly complain if it's not a number, then fallback to zero
- print '''Warning: flatten value is not a number!
- Use "set flatten" or edit hooke.conf to set it properly
- Using zero.'''
- max_cycles=0
-
- for i in range(int(max_cycles)):
-
- x_ext=plot.vectors[0][0][contact_index+delta_contact:]
- y_ext=plot.vectors[0][1][contact_index+delta_contact:]
- x_ret=plot.vectors[1][0][contact_index+delta_contact:]
- y_ret=plot.vectors[1][1][contact_index+delta_contact:]
- for exponent in range(max_exponent):
- try:
- valn[exponent]=sp.polyfit(x_ext,y_ext,exponent)
- yrn[exponent]=sp.polyval(valn[exponent],x_ret)
- errn[exponent]=sp.sqrt(sum((yrn[exponent]-y_ext)**2)/float(len(y_ext)))
- except Exception,e:
- print 'Cannot flatten!'
- print e
- return plot
-
- best_exponent=errn.index(min(errn))
-
- #extension
- ycorr_ext=y_ext-yrn[best_exponent]+y_ext[0] #noncontact part
- yjoin_ext=np.array(plot.vectors[0][1][0:contact_index+delta_contact]) #contact part
- #retraction
- ycorr_ret=y_ret-yrn[best_exponent]+y_ext[0] #noncontact part
- yjoin_ret=np.array(plot.vectors[1][1][0:contact_index+delta_contact]) #contact part
-
- ycorr_ext=np.concatenate((yjoin_ext, ycorr_ext))
- ycorr_ret=np.concatenate((yjoin_ret, ycorr_ret))
-
- plot.vectors[0][1]=list(ycorr_ext)
- plot.vectors[1][1]=list(ycorr_ret)
-
- return plot
-
- #---SLOPE---
- def do_slope(self,args):
- '''
- SLOPE
- (generalvclamp.py)
- Measures the slope of a delimited chunk on the return trace.
- The chunk can be delimited either by two manual clicks, or have
- a fixed width, given as an argument.
- ---------------
- Syntax: slope [width]
- The facultative [width] parameter specifies how many
- points will be considered for the fit. If [width] is
- specified, only one click will be required.
- (c) Marco Brucale, Massimo Sandal 2008
- '''
-
- # Reads the facultative width argument
- try:
- fitspan=int(args)
- except:
- fitspan=0
-
- # Decides between the two forms of user input, as per (args)
- if fitspan == 0:
- # Gets the Xs of two clicked points as indexes on the current curve vector
- print 'Click twice to delimit chunk'
- points=self._measure_N_points(N=2,whatset=1)
- else:
- print 'Click once on the leftmost point of the chunk (i.e.usually the peak)'
- points=self._measure_N_points(N=1,whatset=1)
-
- slope=self._slope(points,fitspan)
-
- # Outputs the relevant slope parameter
- print 'Slope:'
- print str(slope)
- to_dump='slope '+self.current.path+' '+str(slope)
- self.outlet.push(to_dump)
-
- def _slope(self,points,fitspan):
- # Calls the function linefit_between
- parameters=[0,0,[],[]]
- try:
- clickedpoints=[points[0].index,points[1].index]
- clickedpoints.sort()
- except:
- clickedpoints=[points[0].index-fitspan,points[0].index]
-
- try:
- parameters=self.linefit_between(clickedpoints[0],clickedpoints[1])
- except:
- print 'Cannot fit. Did you click twice the same point?'
- return
-
- # Outputs the relevant slope parameter
- print 'Slope:'
- print str(parameters[0])
- to_dump='slope '+self.curve.path+' '+str(parameters[0])
- self.outlet.push(to_dump)
-
- # Makes a vector with the fitted parameters and sends it to the GUI
- xtoplot=parameters[2]
- ytoplot=[]
- x=0
- for x in xtoplot:
- ytoplot.append((x*parameters[0])+parameters[1])
-
- clickvector_x, clickvector_y=[], []
- for item in points:
- clickvector_x.append(item.graph_coords[0])
- clickvector_y.append(item.graph_coords[1])
-
- lineplot=self._get_displayed_plot(0) #get topmost displayed plot
-
- lineplot.add_set(xtoplot,ytoplot)
- lineplot.add_set(clickvector_x, clickvector_y)
-
-
- if lineplot.styles==[]:
- lineplot.styles=[None,None,None,'scatter']
- else:
- lineplot.styles+=[None,'scatter']
- if lineplot.colors==[]:
- lineplot.colors=[None,None,'black',None]
- else:
- lineplot.colors+=['black',None]
-
-
- self._send_plot([lineplot])
-
- return parameters[0]
-
-
- def linefit_between(self,index1,index2,whatset=1):
- '''
- Creates two vectors (xtofit,ytofit) slicing out from the
- current return trace a portion delimited by the two indexes
- given as arguments.
- Then does a least squares linear fit on that slice.
- Finally returns [0]=the slope, [1]=the intercept of the
- fitted 1st grade polynomial, and [2,3]=the actual (x,y) vectors
- used for the fit.
- (c) Marco Brucale, Massimo Sandal 2008
- '''
- # Translates the indexes into two vectors containing the x,y data to fit
- xtofit=self.plots[0].vectors[whatset][0][index1:index2]
- ytofit=self.plots[0].vectors[whatset][1][index1:index2]
-
- # Does the actual linear fitting (simple least squares with numpy.polyfit)
- linefit=[]
- linefit=np.polyfit(xtofit,ytofit,1)
-
- return (linefit[0],linefit[1],xtofit,ytofit)
-
-
- def fit_interval_nm(self,start_index,plot,nm,backwards):
- '''
- Calculates the number of points to fit, given a fit interval in nm
- start_index: index of point
- plot: plot to use
- backwards: if true, finds a point backwards.
- '''
- whatset=1 #FIXME: should be decidable
- x_vect=plot.vectors[1][0]
-
- c=0
- i=start_index
- start=x_vect[start_index]
- maxlen=len(x_vect)
- while abs(x_vect[i]-x_vect[start_index])*(10**9) < nm:
- if i==0 or i==maxlen-1: #we reached boundaries of vector!
- return c
-
- if backwards:
- i-=1
- else:
- i+=1
- c+=1
- return c
-
-
-
- def find_current_peaks(self,noflatten, a=True, maxpeak=True):
- #Find peaks.
- if a==True:
- a=self.convfilt_config['mindeviation']
+ def _run(self, hooke, inqueue, outqueue, params):
+ data = params['curve'].data[params['block']]
+ # HACK? rely on params['curve'] being bound to the local hooke
+ # playlist (i.e. not a copy, as you would get by passing a
+ # curve through the queue). Ugh. Stupid queues. As an
+ # alternative, we could pass lookup information through the
+ # queue.
+ new = Data((data.shape[0], data.shape[1]+1), dtype=data.dtype)
+ new.info = copy.deepcopy(data.info)
+ new[:,:-1] = data
+ z_data = data[:,data.info['columns'].index(
+ params['input distance column'])]
+ d_data = data[:,data.info['columns'].index(
+ params['input deflection column'])]
+
+ d_name,d_unit = split_data_label(params['input deflection column'])
+ new.info['columns'].append(
+ join_data_label(params['output deflection column'], d_unit))
+
+ contact_index = numpy.absolute(z_data).argmin()
+ mask = z_data > 0
+ indices = numpy.argwhere(mask)
+ z_nc = z_data[indices].flatten()
+ d_nc = d_data[indices].flatten()
+
+ min_err = numpy.inf
+ degree = poly_values = None
+ log = logging.getLogger('hooke')
+ for deg in range(params['max degree']):
try:
- abs_devs=float(a)
- except:
- print "Bad input, using default."
- abs_devs=self.convfilt_config['mindeviation']
-
- defplot=self.current.curve.default_plots()[0]
- if not noflatten:
- flatten=self._find_plotmanip('flatten') #Extract flatten plotmanip
- defplot=flatten(defplot, self.current, customvalue=1) #Flatten curve before feeding it to has_peaks
- pk_location,peak_size=self.has_peaks(defplot, abs_devs, maxpeak)
- return pk_location, peak_size
-
-
- def pickup_contact_point(self,N=1,whatset=1):
- '''macro to pick up the contact point by clicking'''
- contact_point=self._measure_N_points(N=1, whatset=1)[0]
- contact_point_index=contact_point.index
- self.wlccontact_point=contact_point
- self.wlccontact_index=contact_point.index
- self.wlccurrent=self.current.path
- return contact_point, contact_point_index
-
-
- def baseline_points(self,peak_location, displayed_plot):
- clicks=self.config['baseline_clicks']
- if clicks==0:
- self.basepoints=[]
- base_index_0=peak_location[-1]+self.fit_interval_nm(peak_location[-1], displayed_plot, self.config['auto_right_baseline'],False)
- self.basepoints.append(self._clickize(displayed_plot.vectors[1][0],displayed_plot.vectors[1][1],base_index_0))
- base_index_1=self.basepoints[0].index+self.fit_interval_nm(self.basepoints[0].index, displayed_plot, self.config['auto_left_baseline'],False)
- self.basepoints.append(self._clickize(displayed_plot.vectors[1][0],displayed_plot.vectors[1][1],base_index_1))
- elif clicks>0:
- print 'Select baseline'
- if clicks==1:
- self.basepoints=self._measure_N_points(N=1, whatset=1)
- base_index_1=self.basepoints[0].index+self.fit_interval_nm(self.basepoints[0].index, displayed_plot, self.config['auto_left_baseline'], False)
- self.basepoints.append(self._clickize(displayed_plot.vectors[1][0],displayed_plot.vectors[1][1],base_index_1))
- else:
- self.basepoints=self._measure_N_points(N=2, whatset=1)
-
- self.basecurrent=self.current.path
- return self.basepoints
+ pv = scipy.polyfit(z_nc, d_nc, deg)
+ df = scipy.polyval(pv, z_nc)
+ err = numpy.sqrt((df-d_nc)**2).sum()
+ except Exception,e:
+ log.warn('failed to flatten with a degree %d polynomial: %s'
+ % (deg, e))
+ continue
+ if err < min_err: # new best fit
+ min_err = err
+ degree = deg
+ poly_values = pv
+
+ if degree == None:
+ raise Failure('failed to flatten with all degrees')
+ new.info[params['fit info name']] = {
+ 'error':min_err/len(z_nc),
+ 'degree':degree,
+ 'max degree':params['max degree'],
+ 'polynomial values':poly_values,
+ }
+ new[:,-1] = d_data - mask*scipy.polyval(poly_values, z_data)
+ params['curve'].data[params['block']] = new