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Preliminary gracedriver works, coloring of the peaks fixed, result output: peaks ordered by tau value

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This commit is contained in:
Markus Rosenstihl 2014-09-24 16:25:58 +02:00
parent 30ded06b95
commit fcee731d35
6 changed files with 157 additions and 66 deletions
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10
BDSMathlib.py
View File

@ -12,16 +12,18 @@ import libyaff
def id_to_color( id ): def id_to_color( id ):
colors = [ colors = [
QColor(54, 22, 115), QColor(255, 255, 255),
QColor(160, 16, 36),
QColor(45, 142, 15),
QColor(168, 149, 17), QColor(168, 149, 17),
QColor(45, 142, 15),
QColor(160, 16, 36),
QColor(54, 22, 115),
QColor(36, 10, 85), QColor(36, 10, 85),
QColor(118, 8, 23), QColor(118, 8, 23),
QColor(31, 105, 7), QColor(31, 105, 7),
QColor(124, 109, 8), QColor(124, 109, 8),
] ]
return colors[id%len(colors)] chosen_color = colors[id%len(colors)]
return chosen_color
class FitFunctionCreator(QObject): class FitFunctionCreator(QObject):

31
ConductivityGroupBox.py
View File

@ -2,7 +2,7 @@
# Form implementation generated from reading ui file 'ConductivityGroupBox.ui' # Form implementation generated from reading ui file 'ConductivityGroupBox.ui'
# #
# Created: Tue Jul 29 08:56:48 2014 # Created: Tue Sep 23 21:38:12 2014
# by: PyQt4 UI code generator 4.11.1 # by: PyQt4 UI code generator 4.11.1
# #
# WARNING! All changes made in this file will be lost! # WARNING! All changes made in this file will be lost!
@ -12,21 +12,19 @@ from PyQt4 import QtCore, QtGui
try: try:
_fromUtf8 = QtCore.QString.fromUtf8 _fromUtf8 = QtCore.QString.fromUtf8
except AttributeError: except AttributeError:
def _fromUtf8( s ): def _fromUtf8(s):
return s return s
try: try:
_encoding = QtGui.QApplication.UnicodeUTF8 _encoding = QtGui.QApplication.UnicodeUTF8
def _translate(context, text, disambig):
def _translate( context, text, disambig ):
return QtGui.QApplication.translate(context, text, disambig, _encoding) return QtGui.QApplication.translate(context, text, disambig, _encoding)
except AttributeError: except AttributeError:
def _translate( context, text, disambig ): def _translate(context, text, disambig):
return QtGui.QApplication.translate(context, text, disambig) return QtGui.QApplication.translate(context, text, disambig)
class Ui_ConductivityGroupBox(object): class Ui_ConductivityGroupBox(object):
def setupUi( self, ConductivityGroupBox ): def setupUi(self, ConductivityGroupBox):
ConductivityGroupBox.setObjectName(_fromUtf8("ConductivityGroupBox")) ConductivityGroupBox.setObjectName(_fromUtf8("ConductivityGroupBox"))
ConductivityGroupBox.resize(253, 156) ConductivityGroupBox.resize(253, 156)
sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Preferred, QtGui.QSizePolicy.Preferred) sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Preferred, QtGui.QSizePolicy.Preferred)
@ -63,7 +61,7 @@ class Ui_ConductivityGroupBox(object):
self.checkBox_3.setText(_fromUtf8("")) self.checkBox_3.setText(_fromUtf8(""))
self.checkBox_3.setChecked(True) self.checkBox_3.setChecked(True)
self.checkBox_3.setObjectName(_fromUtf8("checkBox_3")) self.checkBox_3.setObjectName(_fromUtf8("checkBox_3"))
self.gridLayout.addWidget(self.checkBox_3, 3, 3, 1, 1, QtCore.Qt.AlignHCenter | QtCore.Qt.AlignVCenter) self.gridLayout.addWidget(self.checkBox_3, 3, 3, 1, 1, QtCore.Qt.AlignHCenter|QtCore.Qt.AlignVCenter)
self.label_2 = QtGui.QLabel(ConductivityGroupBox) self.label_2 = QtGui.QLabel(ConductivityGroupBox)
sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Minimum, QtGui.QSizePolicy.Preferred) sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Minimum, QtGui.QSizePolicy.Preferred)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
@ -137,25 +135,18 @@ class Ui_ConductivityGroupBox(object):
QtCore.QObject.connect(self.removeButton, QtCore.SIGNAL(_fromUtf8("clicked()")), ConductivityGroupBox.hide) QtCore.QObject.connect(self.removeButton, QtCore.SIGNAL(_fromUtf8("clicked()")), ConductivityGroupBox.hide)
QtCore.QMetaObject.connectSlotsByName(ConductivityGroupBox) QtCore.QMetaObject.connectSlotsByName(ConductivityGroupBox)
def retranslateUi( self, ConductivityGroupBox ): def retranslateUi(self, ConductivityGroupBox):
ConductivityGroupBox.setWindowTitle(_translate("ConductivityGroupBox", "GroupBox", None)) ConductivityGroupBox.setWindowTitle(_translate("ConductivityGroupBox", "GroupBox", None))
ConductivityGroupBox.setTitle(_translate("ConductivityGroupBox", "Conductivity", None)) ConductivityGroupBox.setTitle(_translate("ConductivityGroupBox", "Conductivity", None))
self.pwrSigma_sd.setText(_translate("ConductivityGroupBox", "TextLabel", None)) self.pwrSigma_sd.setText(_translate("ConductivityGroupBox", "TextLabel", None))
self.label_2.setText(_translate("ConductivityGroupBox", self.label_2.setText(_translate("ConductivityGroupBox", "<html><head/><body><p>σ\'<span style=\" vertical-align:sub;\">(DC)</span></p></body></html>", None))
"<html><head/><body><p>σ\'<span style=\" vertical-align:sub;\">(DC)</span></p></body></html>",
None))
self.label.setText(_translate("ConductivityGroupBox", "Fix", None)) self.label.setText(_translate("ConductivityGroupBox", "Fix", None))
self.removeButton.setText(_translate("ConductivityGroupBox", "Remove", None)) self.removeButton.setText(_translate("ConductivityGroupBox", "Remove", None))
self.label_4.setText(_translate("ConductivityGroupBox", "α", None)) self.label_4.setText(_translate("ConductivityGroupBox", "α", None))
self.rSigma_sd.setText(_translate("ConductivityGroupBox", "TextLabel", None)) self.rSigma_sd.setText(_translate("ConductivityGroupBox", "TextLabel", None))
self.rSigma.setToolTip(_translate("ConductivityGroupBox", self.rSigma.setToolTip(_translate("ConductivityGroupBox", "<html><head/><body><p>DC conductivity, should only be seen in the imaginary permitivity. If there is a Jonscher type of U<span style=\" font-style:italic;\">niversal Dielectric Response, </span>the ratio of σ&quot;/σ\'<span style=\" vertical-align:sub;\">(DC)</span> is a constant</p></body></html>", None))
"<html><head/><body><p>DC conductivity, should only be seen in the imaginary permitivity. If there is a Jonscher type of U<span style=\" font-style:italic;\">niversal Dielectric Response, </span>the ratio of σ&quot;/σ\'<span style=\" vertical-align:sub;\">(DC)</span> is a constant</p></body></html>",
None))
self.subtractConductivityButton.setText(_translate("ConductivityGroupBox", "Hide", None)) self.subtractConductivityButton.setText(_translate("ConductivityGroupBox", "Hide", None))
self.label_3.setText( self.label_3.setText(_translate("ConductivityGroupBox", "<html><head/><body><p>σ&quot;</p></body></html>", None))
_translate("ConductivityGroupBox", "<html><head/><body><p>σ&quot;</p></body></html>", None)) self.iSigma.setToolTip(_translate("ConductivityGroupBox", "<html><head/><body><p>If there is a Jonscher type of U<span style=\" font-style:italic;\">niversal Dielectric Response, </span>the ratio of σ&quot;/σ\'<span style=\" vertical-align:sub;\">(DC)</span> is a constant</p></body></html>", None))
self.iSigma.setToolTip(_translate("ConductivityGroupBox",
"<html><head/><body><p>If there is a Jonscher type of U<span style=\" font-style:italic;\">niversal Dielectric Response, </span>the ratio of σ&quot;/σ\'<span style=\" vertical-align:sub;\">(DC)</span> is a constant</p></body></html>",
None))
self.iSigma_sd.setText(_translate("ConductivityGroupBox", "TextLabel", None)) self.iSigma_sd.setText(_translate("ConductivityGroupBox", "TextLabel", None))

12
Container.py
View File

@ -32,7 +32,6 @@ class BaseObject(QObject):
self.limits = limits self.limits = limits
# private varaibles # private varaibles
#self.functions = Functions()
self._color = QColor("white") self._color = QColor("white")
self._id_label = None self._id_label = None
@ -47,6 +46,10 @@ class BaseObject(QObject):
self._param_number = 0 self._param_number = 0
self._abort = False self._abort = False
def set_limits(self, limits):
self.limits = limits
self.updateData()
@pyqtSlot(bool) @pyqtSlot(bool)
def abort(self, abort=False): def abort(self, abort=False):
self._abort = abort self._abort = abort
@ -86,8 +89,9 @@ class BaseObject(QObject):
@color.setter @color.setter
def color(self, c): def color(self, c):
self._color = c self._color = c
self.data_curve_real.setPen(c) print c
self.data_curve_imag.setPen(c) self.data_curve_real.setPen(color=c, style=Qt.DotLine, width=2.5)
self.data_curve_imag.setPen(color=c, style=Qt.DotLine, width=2.5)
@property @property
def widget(self): def widget(self):
@ -124,6 +128,7 @@ class BaseObject(QObject):
self.changedData.emit() self.changedData.emit()
def updateData(self): def updateData(self):
self._frequency = np.logspace(np.log10(self.limits[0]), np.log10(self.limits[1]), 256)
self._data = self._func(self.getParameter(), self._frequency) self._data = self._func(self.getParameter(), self._frequency)
self.data_curve_real.setData(x=self._frequency, y=self._data[0]) self.data_curve_real.setData(x=self._frequency, y=self._data[0])
self.data_curve_imag.setData(x=self._frequency, y=self._data[1]) self.data_curve_imag.setData(x=self._frequency, y=self._data[1])
@ -190,7 +195,6 @@ class Static(BaseObject):
def function( self, p, x ): def function( self, p, x ):
BaseObject.function(self,p,x) BaseObject.function(self,p,x)
eps_inf = p[0] eps_inf = p[0]
static = np.ones( (2,x.size) )*eps_inf static = np.ones( (2,x.size) )*eps_inf
static[1,:] *= 0 # set imag part zero static[1,:] *= 0 # set imag part zero

41
ContainerWidgets.py
View File

@ -63,6 +63,7 @@ class BaseWidget(QGroupBox):
self.errors = [] self.errors = []
self.names = [] self.names = []
self.selector_mask = None # TODO: clean up self.selector_mask = None # TODO: clean up
self.func_type="None"
def remove(self): def remove(self):
self.removeMe.emit() self.removeMe.emit()
@ -149,6 +150,8 @@ class PeakWidget(BaseWidget,QGroupBox):
"beta" "beta"
] ]
self.func_type="HN"
self.inputs = [ self.inputs = [
self.ui.doubleSpinBox_1, self.ui.doubleSpinBox_1,
self.ui.doubleSpinBox_2, self.ui.doubleSpinBox_2,
@ -163,9 +166,6 @@ class PeakWidget(BaseWidget,QGroupBox):
self.ui.label_8, self.ui.label_8,
] ]
for dsb in self.inputs: for dsb in self.inputs:
dsb.valueChanged.connect(self.changeValues) dsb.valueChanged.connect(self.changeValues)
@ -183,7 +183,7 @@ class PeakWidget(BaseWidget,QGroupBox):
self.ui.checkBox_3.setChecked(False) self.ui.checkBox_3.setChecked(False)
self.ui.checkBox_3.setDisabled(False) self.ui.checkBox_3.setDisabled(False)
self.ui.checkBox_4.setChecked(False) self.ui.checkBox_4.setChecked(False)
self.ui.checkBox_3.setDisabled(False) self.ui.checkBox_4.setDisabled(False)
self.ui.doubleSpinBox_3.setDisabled(False) self.ui.doubleSpinBox_3.setDisabled(False)
self.ui.doubleSpinBox_4.setDisabled(False) self.ui.doubleSpinBox_4.setDisabled(False)
@ -202,8 +202,10 @@ class PeakWidget(BaseWidget,QGroupBox):
self.ui.checkBox_3.setChecked(True) self.ui.checkBox_3.setChecked(True)
self.ui.checkBox_3.setDisabled(True) self.ui.checkBox_3.setDisabled(True)
self.ui.checkBox_4.setChecked(False) self.ui.checkBox_4.setChecked(False)
self.func_type = "CD"
else: else:
self.ui.doubleSpinBox_3.setDisabled(False) self.ui.doubleSpinBox_3.setDisabled(False)
self.func_type = "HN"
def _distrib_debye(self, state): def _distrib_debye(self, state):
if state: if state:
@ -215,10 +217,12 @@ class PeakWidget(BaseWidget,QGroupBox):
self.ui.checkBox_3.setDisabled(True) self.ui.checkBox_3.setDisabled(True)
self.ui.checkBox_4.setChecked(True) self.ui.checkBox_4.setChecked(True)
self.ui.checkBox_4.setDisabled(True) self.ui.checkBox_4.setDisabled(True)
self.func_type = "Debye"
else: else:
self.ui.doubleSpinBox_3.setDisabled(False) self.ui.doubleSpinBox_3.setDisabled(False)
self.ui.doubleSpinBox_4.setDisabled(False) self.ui.doubleSpinBox_4.setDisabled(False)
self.func_type = "HN"
def _distrib_cc(self, state): def _distrib_cc(self, state):
@ -229,8 +233,12 @@ class PeakWidget(BaseWidget,QGroupBox):
self.ui.checkBox_3.setChecked(False) self.ui.checkBox_3.setChecked(False)
self.ui.checkBox_4.setChecked(True) self.ui.checkBox_4.setChecked(True)
self.ui.checkBox_4.setDisabled(True) self.ui.checkBox_4.setDisabled(True)
self.func_type = "CC"
else: else:
self.ui.doubleSpinBox_4.setDisabled(False) self.ui.doubleSpinBox_4.setDisabled(False)
self.func_type = "HN"
def setId(self, id): def setId(self, id):
@ -291,6 +299,7 @@ class StaticWidget(BaseWidget, QGroupBox):
dsb.valueChanged.connect(self.changeValues) dsb.valueChanged.connect(self.changeValues)
self.ui.removeButton.clicked.connect(self.remove) self.ui.removeButton.clicked.connect(self.remove)
self.func_type=r"$\epsilon_\infty$"
@ -314,11 +323,12 @@ class ConductivityWidget(BaseWidget, QGroupBox):
self.ui.removeButton.clicked.connect(self.remove) self.ui.removeButton.clicked.connect(self.remove)
#self.ui.subtractConductivityButton.connect(self.subtract) #self.ui.subtractConductivityButton.connect(self.subtract)
self.func_type="Cond."
self.names = [ self.names = [
"iSigma", "iSig",
"rSigma", "rSig",
"pwrSigma", "pwrSig",
] ]
self.errors = [self.ui.iSigma_sd, self.errors = [self.ui.iSigma_sd,
self.ui.rSigma_sd, self.ui.rSigma_sd,
@ -350,6 +360,7 @@ class PowerLawWidget(BaseWidget):
self.ui.doubleSpinBox_2 = LogFSpinBox(self) self.ui.doubleSpinBox_2 = LogFSpinBox(self)
self.ui.gridLayout.addWidget(self.ui.doubleSpinBox_2,1,1) self.ui.gridLayout.addWidget(self.ui.doubleSpinBox_2,1,1)
self.ui.removeButton.clicked.connect(self.remove) self.ui.removeButton.clicked.connect(self.remove)
self.func_type="Power Law"
self.names = ["Amp", "pwrAmp"] self.names = ["Amp", "pwrAmp"]
self.errors = [self.ui.label_5, self.errors = [self.ui.label_5,
@ -371,8 +382,10 @@ class YaffWidget(BaseWidget):
def __init__(self, parent=None): def __init__(self, parent=None):
#QGroupBox.__init__(self) #QGroupBox.__init__(self)
BaseWidget.__init__(self) BaseWidget.__init__(self)
super(YaffWidget, self).__init__(parent) super(YaffWidget, self).__init__(parent)
self.func_type="YAFF" # Todo wie bei peak für gg gb gge etc.
self.ui = YAFFparameters.Ui_Form() self.ui = YAFFparameters.Ui_Form()
self.ui.setupUi(self) self.ui.setupUi(self)
self.ui.doubleSpinBox_1.setParent(None) self.ui.doubleSpinBox_1.setParent(None)
@ -473,11 +486,13 @@ class YaffWidget(BaseWidget):
@pyqtSlot(int) @pyqtSlot(int)
def change_model(self,ndx): def change_model(self,ndx):
#ndx = self.ui.comboBox.currentIndex() #ndx = self.ui.comboBox.currentIndex()
mask = [ mask = [ # 0 show, 1 hide
(0,0,0,0,1,1,1,1,1,1), (0,0,0,0,1,1,1,1,1,1), # GG
(0,0,0,0,1,1,1,1,0,0), (0,0,0,0,1,1,1,1,0,0), # GGe
(0,0,0,0,0,0,0,0,1,1), (0,1,1,1,1,0,0,0,1,1), # Gb
(0,0,0,0,0,0,0,0,0,0),
(0,0,0,0,0,0,0,0,1,1), # GG + Gb
(0,0,0,0,0,0,0,0,0,0), # GGe + Gb
] ]
self.names = [] self.names = []

110
QDS.py
View File

@ -2,10 +2,13 @@
# -*- encoding: utf-8 -*- # -*- encoding: utf-8 -*-
_author_ = "Markus Rosenstihl" _author_ = "Markus Rosenstihl"
import hashlib,uuid
import time
import os,sys,re,signal import os,sys,re,signal
import matplotlib import matplotlib
matplotlib.use('agg') matplotlib.use('agg')
from matplotlib import pyplot from matplotlib import pyplot
from matplotlib.colors import hex2color from matplotlib.colors import hex2color
#matplotlib.rc_file("default.mplrc") #matplotlib.rc_file("default.mplrc")
@ -15,7 +18,6 @@ from PyQt4.QtCore import *
from PyQt4.QtGui import * from PyQt4.QtGui import *
import numpy as np import numpy as np
import time
import pyqtgraph as pg import pyqtgraph as pg
from Container import Conductivity, PowerComplex, Static, Peak, YAFF from Container import Conductivity, PowerComplex, Static, Peak, YAFF
@ -48,7 +50,7 @@ class AppWindow(QMainWindow):
self._init_menu() self._init_menu()
self.function_registry = FunctionRegister() self.function_registry = FunctionRegister()
self.session_id = uuid.uuid4()
self.peakId = 0 self.peakId = 0
self.parameterWidget = ParameterWidget() self.parameterWidget = ParameterWidget()
@ -68,8 +70,11 @@ class AppWindow(QMainWindow):
self.ui.pgPlotWidget_imag.addItem(self.fit_boundary_imag) self.ui.pgPlotWidget_imag.addItem(self.fit_boundary_imag)
self.ui.pgPlotWidget_real.addItem(self.fit_boundary_real) self.ui.pgPlotWidget_real.addItem(self.fit_boundary_real)
self.fit_boundary_imag.sigRegionChanged.connect(self._update_fit_boundary) # fit boundary signals
self.fit_boundary_real.sigRegionChanged.connect(self._update_fit_boundary) self.fit_boundary_imag.sigRegionChanged.connect(self._update_fit_boundary_imag)
self.fit_boundary_imag.sigRegionChangeFinished.connect(self.updatePlot)
self.fit_boundary_real.sigRegionChanged.connect(self._update_fit_boundary_real)
self.fit_boundary_real.sigRegionChangeFinished.connect(self.updatePlot)
for pltwidgt in (self.ui.pgPlotWidget_real, self.ui.pgPlotWidget_imag): for pltwidgt in (self.ui.pgPlotWidget_real, self.ui.pgPlotWidget_imag):
pltwidgt.setLogMode(x=True, y=True) pltwidgt.setLogMode(x=True, y=True)
@ -240,40 +245,86 @@ class AppWindow(QMainWindow):
else: else:
f = open("fitresults.log", "a") f = open("fitresults.log", "a")
# prepare header # prepare header
header = "# Date: {date}\n".format(date=time.ctime()) file_id = hashlib.md5(open(self._file_paths[self._current_file_index]).read()).hexdigest()
header += "{n1:13}{n2:13}".format(n1="# 0:T", n2="1:invT") pre_header = "# Date: {date}\n".format(date=time.strftime("%Y-%m-%d"))
pre_header += "# Time: {time}\n# SessionID={id}\n".format(time=time.strftime("%H:%M:%S"), id=self.session_id)
pars = [] pars = []
base_filename = os.path.splitext(self.filepath)[0] base_filename, file_ext = os.path.splitext(self.filepath)
# print "Registered Functions (saveFitResult): ",self.function_registry.get_registered_functions() # print "Registered Functions (saveFitResult): ",self.function_registry.get_registered_functions()
header = "{n1:13}{n2:13}".format(n1="# 0:T", n2="1:invT")
varnum = 2 # T, invT are the first two columns varnum = 2 # T, invT are the first two columns
# sort peaks by time constant tau
sorted_functions = list()
tau_comp = 0
for i_fcn, fcn in enumerate(self.function_registry.get_registered_functions()): for i_fcn, fcn in enumerate(self.function_registry.get_registered_functions()):
if fcn.id_string == "hn":
for i,varname in enumerate(fcn.widget.names):
if varname == "tau":
if fcn._beta[i] <= tau_comp:
sorted_functions.append(fcn)
else:
sorted_functions.insert(0,fcn)
tau_comp = fcn._beta[i]
# eps_infty to the front
for a in self.function_registry.get_registered_functions():
print a.id_string
if a.id_string == "eps_infty":
sorted_functions.insert(0,a)
print a
# sort the rest lexigraphically
for a in self.function_registry.get_registered_functions():
if a.id_string == "pwr":
sorted_functions.append(a)
print a
for a in self.function_registry.get_registered_functions():
if a.id_string == "cond":
sorted_functions.append(a)
print a
for a in self.function_registry.get_registered_functions():
if a.id_string == "yaff":
print a
sorted_functions.append(a)
print sorted_functions
for i_fcn, fcn in enumerate(sorted_functions):
fit_function_name = fcn.id_string fit_function_name = fcn.id_string
for i, name in enumerate(fcn.widget.names): # get variable names for i, name in enumerate(fcn.widget.names): # get variable names
header += "{n:13}{n_sd:13}".format(n="%i:%s"%(varnum, name), n_sd="%i:%s_sd"%(varnum+1, name)) header += "{n:13}{n_sd:13}".format(n="%i:%s"%(varnum, name), n_sd="%i:%s_sd"%(varnum+1, name))
varnum += 2 varnum += 2
# write for each function extra file # write for each function an extra file
fit_filename = "%s_%i.fit"%(base_filename, i_fcn) fit_filename = "%s_%i.fit"%(base_filename, i_fcn)
f_fcn = open(fit_filename, 'w') f_fcn = open(fit_filename, 'w')
f_fcn.write("# %s\n"%fit_function_name) # retrieve correct function type peak
f_fcn.flush() #if fit_function_name == "hn":
np.savetxt(f_fcn, fcn.resampleData(self.data.frequency)) f_fcn.write("# type=%s\n"%fcn.widget.func_type)
f_fcn.close() f_fcn.write("# SourceID=%s\n"%file_id)
#else:
# f_fcn.write("# type=%s\n"%fit_function_name)
for i,par in enumerate(fcn._beta): # params # TODO: ughh for i,par in enumerate(fcn._beta): # params # TODO: ughh
if fcn._selector_mask is not None: if fcn._selector_mask is not None:
if fcn._selector_mask[i]: if fcn._selector_mask[i]:
pars.extend([par]) pars.extend([par])
pars.extend([fcn._sd_beta[i]]) pars.extend([fcn._sd_beta[i]])
f_fcn.write('# param=%s %e %e\n'%(fcn.widget.names[i], par, fcn._sd_beta[i]))
else: else:
pars.extend([par]) pars.extend([par])
pars.extend([fcn._sd_beta[i]]) pars.extend([fcn._sd_beta[i]])
f_fcn.write('# param=%s %e %e\n'%(fcn.widget.names[i], par, fcn._sd_beta[i]))
# finish writing fit function file
f_fcn.flush()
np.savetxt(f_fcn, fcn.resampleData(self.data.frequency))
f_fcn.close()
# append fit limits header # append fit limits header
header += "%-13s%-13s\n"%("fit_xlow", "fit_xhigh") header += "%-13s%-13s\n"%("fit_xlow", "fit_xhigh")
# write new header if fit model changed # write new header if fit model changed TODO: more robust detection
if self._last_written_header != header: if self._last_written_header != header:
f.write(pre_header)
f.write(header) f.write(header)
f.flush() f.flush()
self._last_written_header = header self._last_written_header = header
@ -387,9 +438,12 @@ class AppWindow(QMainWindow):
def addPeak(self, pos): def addPeak(self, pos):
id_list = [ key.id_num for key in id_list = [ key.id_num for key in
self.function_registry.get_registered_functions().keys() self.function_registry.get_registered_functions()
if key.id_label == 'hn'] if key.id_string == 'hn']
for k in self.function_registry.get_registered_functions():
print k.id_num,k.id_label
self.peakId = 1 self.peakId = 1
print id_list
while self.peakId in id_list: while self.peakId in id_list:
self.peakId += 1 self.peakId += 1
_peak = Peak(id_num=self.peakId, _peak = Peak(id_num=self.peakId,
@ -549,9 +603,12 @@ class AppWindow(QMainWindow):
for fcn in self.function_registry.get_registered_functions(): for fcn in self.function_registry.get_registered_functions():
p0.extend(fcn.getParameter()) p0.extend(fcn.getParameter())
funcs.append(fcn) funcs.append(fcn)
# calculate parametrized curve # calculate parametrized curve
self.data.set_fit(p0, funcs) self.data.set_fit(p0, funcs)
# replot data and fit, TODO: replot only if measurement data changed # replot data and fit, TODO: replot only if measurement data changed
self.data.data_curve_real.setData(self.data.frequency, self.data.epsilon.real) self.data.data_curve_real.setData(self.data.frequency, self.data.epsilon.real)
self.data.data_curve_imag.setData(self.data.frequency, self.data.epsilon.imag) self.data.data_curve_imag.setData(self.data.frequency, self.data.epsilon.imag)
@ -569,10 +626,27 @@ class AppWindow(QMainWindow):
self.data.fitted_curve_real.setData(freq, intermediate_data[0]) self.data.fitted_curve_real.setData(freq, intermediate_data[0])
self.data.fitted_curve_imag.setData(freq, intermediate_data[1]) self.data.fitted_curve_imag.setData(freq, intermediate_data[1])
def _update_fit_boundary( self ): def _update_fit_boundary_imag( self ):
"""
Update real region when with imag reagion
"""
self.fit_boundary_real.setRegion(self.fit_boundary_imag.getRegion()) self.fit_boundary_real.setRegion(self.fit_boundary_imag.getRegion())
self.fit_boundary_imag.setRegion(self.fit_boundary_real.getRegion()) self._update_fit_boundary()
def _update_fit_boundary_real( self ):
"""
Update imag region when with real reagion
"""
self.fit_boundary_imag.setRegion(self.fit_boundary_real.getRegion())
self._update_fit_boundary()
def _update_fit_boundary(self):
"""
Update limits in container.
"""
for container in self.function_registry.get_registered_functions():
lims = [10**i for i in self.fit_boundary_real.getRegion()]
container.set_limits(lims)
def sigint_handler(*args): def sigint_handler(*args):
""" """

17
gracedriver.py
View File

@ -28,10 +28,9 @@ class grace:
np.savetxt(tmp_name, np.array([x, y]).T) np.savetxt(tmp_name, np.array([x, y]).T)
#tmp_fd.close() #tmp_fd.close()
self.cmds.append('READ NXY "%s"\n'%tmp_name) self.cmds.append('READ NXY "%s"\n'%tmp_name)
self.cmds.append('S%i SYMBOL SIZE 0.6\n'%(self.data_counter)) self.cmds.append('S%i SYMBOL SIZE 0.7\n'%(self.data_counter))
self.cmds.append('S%i SYMBOL COLOR 1\n'%(self.data_counter)) self.cmds.append('S%i SYMBOL COLOR 1\n'%(self.data_counter))
#self.cmds.append('S%i SYMBOL FILL COLOR %i\n'%(self.data_counter, self.data_counter))
self.cmds.append('S%i SYMBOL FILL PATTERN 1\n'%(self.data_counter)) self.cmds.append('S%i SYMBOL FILL PATTERN 1\n'%(self.data_counter))
self.cmds.append('S%i SYMBOL 1\n'%(self.data_counter)) # No line self.cmds.append('S%i SYMBOL 1\n'%(self.data_counter)) # No line
@ -49,6 +48,8 @@ class grace:
sym = kwds["sym"] sym = kwds["sym"]
if sym in self.sym_map.keys(): if sym in self.sym_map.keys():
self.cmds.append('S%i SYMBOL %i\n'%(self.data_counter, self.sym_map[sym])) self.cmds.append('S%i SYMBOL %i\n'%(self.data_counter, self.sym_map[sym]))
if sym in ['+', 'x', '*']:
self.cmds.append('S%i SYMBOL COLOR %i\n'%(self.data_counter, self.data_counter))
else: else:
print "Symbol not known: %s"%sym print "Symbol not known: %s"%sym
@ -93,16 +94,20 @@ class grace:
if __name__ == "__main__": if __name__ == "__main__":
print "Testing Grace driver" print "Testing Grace driver"
nums = 50 np.random.seed(1337) # make it reproducible
nums = 30
gr = grace() gr = grace()
for i in xrange(20): t = np.linspace(0,1,nums)
gr.plot(np.arange(nums), np.random.random(nums), label="label %i"%i, for i in xrange(30):
gr.plot(t, i + np.sin(2*np.pi * 3 * t + i*0.33 ) + 0.3*np.random.random(nums),
label="label %i"%i,
ls=gr.ls_map.keys()[i%(len(gr.ls_map))], ls=gr.ls_map.keys()[i%(len(gr.ls_map))],
sym=gr.sym_map.keys()[i%(len(gr.sym_map))], sym=gr.sym_map.keys()[i%(len(gr.sym_map))],
) )
gr.xlabel(r"xlabel / \xm\sl\N\0") gr.xlabel(r"xlabel / \xm\sl\N\0")
gr.ylabel(r"ylabel / \xt\sS\N\0") gr.ylabel(r"ylabel / \xt\sS\N\0")
gr.save("test.agr") gr.save("test.agr")
print "created test.agr"
os.system("xmgrace test.agr") os.system("xmgrace test.agr")
print "deleting test.agr" print "deleting test.agr"
os.remove("test.agr") os.remove("test.agr")