From d55a291f5bdb955abba27bfec8bd84bf946e3279 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Henrik=20Bradtm=C3=BCller?= <67208403+hbrmn@users.noreply.github.com> Date: Fri, 4 Feb 2022 20:40:51 -0300 Subject: [PATCH 01/23] Added calculation of second-moments. Added calculation of homonuclear and heteronuclear second-moment values to the dipolar distance tool. The former includes equations valid for quadrupolar nuclei. --- src/ssNake.py | 202 ++++++++++++++++++++++++++++++++++++++++++++++---- 1 file changed, 187 insertions(+), 15 deletions(-) diff --git a/src/ssNake.py b/src/ssNake.py index 3a9e1d5..ac8d63a 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -7563,14 +7563,16 @@ class dipolarDistanceWindow(wc.ToolWindow): def __init__(self, parent): super(dipolarDistanceWindow, self).__init__(parent) - self.comGroup = QtWidgets.QGroupBox("Gyromagnetic Ratios:") + # Nuclei group + self.comGroup = QtWidgets.QGroupBox("Gyromagnetic Ratios and Spin Quantum Numbers:") self.comFrame = QtWidgets.QGridLayout() gamma1label = wc.QLabel(u'γ1 [107 rad/s/T]:') self.comFrame.addWidget(gamma1label, 0, 0) gammaindex = [x for (x, val) in enumerate(ISOTOPES['gamma']) if val is not None] self.gammaValues = [0.0] + [val for (x, val) in enumerate(ISOTOPES['gamma']) if x in gammaindex] - self.names = ['User'] + [val for (x, val) in enumerate(ISOTOPES['formatName']) if x in gammaindex] + self.spinValues = [0.0] + [val for (x, val) in enumerate(ISOTOPES['spin']) if x in gammaindex] + self.names = ['User'] + [val for (x, val) in enumerate(ISOTOPES['formatName']) if x in gammaindex] self.gamma1Drop = QtWidgets.QComboBox() self.gamma1Drop.addItems(self.names) self.gamma1Drop.currentIndexChanged.connect(self.setGamma1) @@ -7583,39 +7585,90 @@ def __init__(self, parent): self.gamma1.setMinimumWidth(100) self.gamma1.textEdited.connect(self.gamma1Changed) self.comFrame.addWidget(self.gamma1, 2, 0) + spin1label = wc.QLabel(u'I1:') + self.comFrame.addWidget(spin1label, 3, 0) + self.spin1 = wc.QLineEdit("0") + self.spin1.setMinimumWidth(100) + self.spin1.textEdited.connect(self.gamma1Changed) + self.comFrame.addWidget(self.spin1, 4, 0) gamma2label = wc.QLabel(u'γ2 [107 rad/s/T]:') self.comFrame.addWidget(gamma2label, 0, 1) self.gamma2 = wc.QLineEdit("0.0") self.gamma2.setMinimumWidth(100) self.gamma2.textEdited.connect(self.gamma2Changed) self.comFrame.addWidget(self.gamma2, 2, 1) + spin2label = wc.QLabel(u'I2:') + self.comFrame.addWidget(spin2label, 3, 1) + self.spin2 = wc.QLineEdit("0") + self.spin2.setMinimumWidth(100) + self.spin2.textEdited.connect(self.gamma2Changed) + self.comFrame.addWidget(self.spin2, 4, 1) self.comGroup.setLayout(self.comFrame) - self.grid.addWidget(self.comGroup, 1, 0, 1, 3) + #addWidget - fromRow, fromColumn, rowSpan, columnSpan + self.grid.addWidget(self.comGroup, 0, 0, 5, 2) + # Distance group self.distanceGroup = QtWidgets.QGroupBox("Distance:") self.distanceFrame = QtWidgets.QGridLayout() distancelabel = wc.QLabel(u'r [Å]') - self.distanceFrame.addWidget(distancelabel, 3, 1) + self.distanceFrame.addWidget(distancelabel, 0, 1) distanceGO = QtWidgets.QPushButton("Go") - self.distanceFrame.addWidget(distanceGO, 4, 0) + self.distanceFrame.addWidget(distanceGO, 1, 0) distanceGO.clicked.connect(lambda: self.Calc(0)) self.distance = wc.QLineEdit("0") self.distance.setMinimumWidth(100) - self.distanceFrame.addWidget(self.distance, 4, 1) + self.distanceFrame.addWidget(self.distance, 1, 1) self.distanceGroup.setLayout(self.distanceFrame) - self.grid.addWidget(self.distanceGroup, 3, 0, 1, 2) - + self.grid.addWidget(self.distanceGroup, 5, 0, 2, 2) + # Dipolar coupling group self.dipolarGroup = QtWidgets.QGroupBox("Dipolar Coupling:") self.dipolarFrame = QtWidgets.QGridLayout() dipolarlabel = wc.QLabel(u'D [kHz]') - self.dipolarFrame.addWidget(dipolarlabel, 3, 1) + self.dipolarFrame.addWidget(dipolarlabel, 0, 1) dipolarGO = QtWidgets.QPushButton("Go") - self.dipolarFrame.addWidget(dipolarGO, 4, 0) + self.dipolarFrame.addWidget(dipolarGO, 1, 0) dipolarGO.clicked.connect(lambda: self.Calc(1)) self.dipolar = wc.QLineEdit("0") self.dipolar.setMinimumWidth(100) - self.dipolarFrame.addWidget(self.dipolar, 4, 1) + self.dipolarFrame.addWidget(self.dipolar, 1, 1) + self.grid.addWidget(self.dipolarGroup, 7, 0, 2, 2) self.dipolarGroup.setLayout(self.dipolarFrame) - self.grid.addWidget(self.dipolarGroup, 4, 0, 1, 2) + # Second-moment group + self.M2Group = QtWidgets.QGroupBox("Second Moments: ") + self.M2Frame = QtWidgets.QGridLayout() + + M2hetGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(M2hetGO, 1, 0) + M2hetGO.clicked.connect(lambda: self.Calc(2)) + M2label1 = wc.QLabel(u'M2 [106 rad2/s2]') + self.M2Frame.addWidget(M2label1, 0, 1) + M2hetlabel = wc.QLabel(u'Heteronuclear') + self.M2Frame.addWidget(M2hetlabel, 0, 0) + self.M2het = wc.QLineEdit("0") + self.M2het.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2het, 1, 1) + + M2homGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(M2homGO, 4, 0) + M2homGO.clicked.connect(lambda: self.Calc(3)) + noqplabel = wc.QLabel(u'No quadrupolar interaction') + self.M2Frame.addWidget(noqplabel, 2, 1) + M2homlabel = wc.QLabel(u'Homonuclear') + self.M2Frame.addWidget(M2homlabel, 2, 0) + self.M2hom = wc.QLineEdit("0") + self.M2hom.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2hom, 4, 1) + + M2SEDGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(M2SEDGO, 6, 0) + M2SEDGO.clicked.connect(lambda: self.Calc(4)) + M2SEDlabel = wc.QLabel(u'Spin Echo Decay Envelope (CQ > 0)') + self.M2Frame.addWidget(M2SEDlabel, 5, 1) + self.M2SED = wc.QLineEdit("0") + self.M2SED.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2SED, 6, 1) + + self.grid.addWidget(self.M2Group, 9, 0, 2, 2) + self.M2Group.setLayout(self.M2Frame) # Reset self.cancelButton.setText("Close") @@ -7634,15 +7687,18 @@ def gamma2Changed(self): def setGamma1(self, index): if index != 0: self.gamma1.setText(str(self.gammaValues[index])) + self.spin1.setText(str(self.spinValues[index])) def setGamma2(self, index): if index != 0: self.gamma2.setText(str(self.gammaValues[index])) - + self.spin2.setText(str(self.spinValues[index])) def Calc(self, Type): try: gamma1 = float(safeEval(self.gamma1.text(), Type='FI')) * 1e7 gamma2 = float(safeEval(self.gamma2.text(), Type='FI')) * 1e7 + spin1 = float(safeEval(self.spin1.text(), Type='FI')) + spin2 = float(safeEval(self.spin2.text(), Type='FI')) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in gamma values") if Type == 0: # Distance as input @@ -7650,32 +7706,148 @@ def Calc(self, Type): r = abs(float(safeEval(self.distance.text(), Type='FI'))) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in r") - if Type == 1: + if Type == 1: # Dipolar coupling as input try: D = abs(float(safeEval(self.dipolar.text(), Type='FI'))) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in D") + if Type == 2: # Heteronuclear second-moment as input + try: + M2het = abs(float(safeEval(self.M2het.text(), Type='FI'))) + except Exception: + raise SsnakeException("Dipolar Distance: Invalid input in M2") + if Type == 3: # Homonuclear second-moment as input + try: + M2hom = abs(float(safeEval(self.M2hom.text(), Type='FI'))) + except Exception: + raise SsnakeException("Dipolar Distance: Invalid input in M2") + if Type == 4: # Homonuclear second-moment from spin echo decay + try: + M2SED = abs(float(safeEval(self.M2SED.text(), Type='FI'))) + except Exception: + raise SsnakeException("Dipolar Distance: Invalid input in M2") + hbar = 1.054573e-34 + def wm(m): + return (1/2) * np.sqrt(spin2 * (spin2 + 1) - m * (m + 1)) + + M2_Factor = (2/(9*(2*spin2+1))) * (1 + 4*wm(-1/2)**2 + 4*wm(-1/2)**4 + wm(1/2)**4) + if Type == 0: if r == 0.0: D = np.inf + M2het = np.inf + M2hom = np.inf + M2SED = np.inf else: D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 + if gamma1 == gamma2: + M2SED = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + # factor 4/5 results after powder averaging + M2SED /= 1e6 + M2hom = M2SED / (M2_Factor * (4/5)) + M2het = 0 + else: + M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2het /= 1e6 + M2hom = 0 + M2SED = 0 + if Type == 1: if D == 0.0: r = np.inf + M2het = 0.0 + M2hom = 0.0 + M2SED = 0.0 else: - r = 1 / abs(D * 1000 /gamma1 / gamma2 / hbar / 1e-7 * (2 * np.pi))**(1.0/3) + r = 1 / abs(D * 1000 / gamma1 / gamma2 / hbar / 1e-7 * (2 * np.pi))**(1.0/3) r *= 1e10 + if gamma1 == gamma2: + M2SED = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2SED /= 1e6 + M2hom = M2SED / (M2_Factor * (4/5)) + M2het = 0 + #factor 4/5 results after powder averaging + else: + M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2het /= 1e6 + M2SED = 0.0 + M2hom = 0.0 + if Type == 2: + if M2het == 0: + r = np.inf + D = 0.0 + M2hom = 0.0 + M2SED = 0.0 + else: + if gamma1 == gamma2: + raise SsnakeException("Choose two different nuclei.") + else: + r = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / (M2het * 10**6)) + r = r**(1/6) + r *= 10**10 + D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) + D /= 1000 + M2SED = 0.0 + M2hom = 0.0 + + if Type == 3: + if M2hom == 0: + r = np.inf + D = 0.0 + M2het = 0.0 + M2SED = 0.0 + else: + if gamma1 == gamma2: + r = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / (M2hom * 10**6)) + r = r**(1/6) + r *= 10**10 + D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) + D /= 1000 + M2SED = M2hom * (M2_Factor * (4/5)) + M2het = 0.0 + else: + raise SsnakeException("Choose two identical nuclei.") + + if Type == 4: + if M2SED == 0: + r = np.inf + D = 0.0 + M2het = 0.0 + M2hom = 0.0 + else: + if gamma1 == gamma2: + r = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / (M2SED * 10**6)) + # factor 4/5 results after powder averaging + r = r**(1/6) + r *= 10**10 + D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) + D /= 1000 + M2hom = M2SED / (M2_Factor * (4/5)) + M2het = 0 + + else: + raise SsnakeException("Choose two identical nuclei.") + # else: + self.dipolar.setText('%#.5g' % D) self.distance.setText('%#.5g' % r) + self.M2het.setText('%#.5g' % M2het) + self.M2hom.setText('%#.5g' % M2hom) + self.M2SED.setText('%#.5g' % M2SED) + # Implement FWHM of dipolar line as input def valueReset(self): # Resets all the boxes to 0 self.dipolar.setText('0.0') self.distance.setText('0.0') + self.M2het.setText('0.0') + self.M2hom.setText('0.0') + self.M2SED.setText('0.0') self.gamma1.setText('0.0') self.gamma2.setText('0.0') + self.spin1.setText('0.0') + self.spin2.setText('0.0') self.gamma1Drop.setCurrentIndex(0) self.gamma2Drop.setCurrentIndex(0) From ebb7411fb58b68bcd1e6b133621cebe0819f8634 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Mon, 28 Feb 2022 10:18:33 +0100 Subject: [PATCH 02/23] Add CSV export support CSV load was already supported --- src/Icons/CSV.png | Bin 0 -> 986 bytes src/Icons/Sources/CSV.svg | 138 ++++++++++++++++++++++++++++++++++++++ src/specIO.py | 4 +- src/ssNake.py | 23 ++++++- 4 files changed, 161 insertions(+), 4 deletions(-) create mode 100644 src/Icons/CSV.png create mode 100644 src/Icons/Sources/CSV.svg diff --git a/src/Icons/CSV.png b/src/Icons/CSV.png new file mode 100644 index 0000000000000000000000000000000000000000..4f5d3216004dd9a2a9d3af66e36c473a14801c92 GIT binary patch literal 986 zcmV<0110>4P)2 z000>20TPxpDgXcg8FWQhbW?9;ba!ELWdL_~cP?peYja~^aAhuUa%Y?FJQ@H117}G@ zK~#90?VG_XJYg8epPj|jj6^H#Mxu}$goEsbz3qh*<%a8W^B-_(iy}b>NT4i672u93-Pz_Kg}X}*R`!1eXDlsYRb zD^Mzxq|_=0nSiRQDk*iYuCCzZr{!v*KF!_xBPKm520UC>o8z{{B96baYfy zClm@vO5}$8X>e$02u@E=VPj(h#>U2=v9VEjKNJcmlrrcKNr?wu^8yOPS(>?0uBxi;PLTMSW6@lv`xvb zF27)Wd|bHrb#-;2<2a-}JtN@w_!t9$fFQuKEb_jd5Kt@@U3-VUy}kJQ`bys069N_& z7lq-2!5|(T9VzL}E?{$W6E#f}1S~8pDC^HEAe~O5VHm>ju~-U1Twl+LFJ5wD65fut36bd*u zH|KiN>*?vi%gakuF&_P1D4+wKeM2 z-$Kb5FfuaoG5qN0DBJhF97+W2?(SlDcQ@|r?5Jq>BLawO{xIP<4g`Zi6|H`RG67!2 zQyU^2_yV{CaN`T$4#15sfI9#;z5wn3-1q{x190OD;10me8xySJf3ip8#Q*>R07*qo IM6N<$f-5Pu_y7O^ literal 0 HcmV?d00001 diff --git a/src/Icons/Sources/CSV.svg b/src/Icons/Sources/CSV.svg new file mode 100644 index 0000000..0bc7051 --- /dev/null +++ b/src/Icons/Sources/CSV.svg @@ -0,0 +1,138 @@ + + + + + + image/svg+xml + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + , + diff --git a/src/specIO.py b/src/specIO.py index 37af643..83a21f0 100644 --- a/src/specIO.py +++ b/src/specIO.py @@ -1961,7 +1961,7 @@ def loadJCAMP(filePath): masterData = sc.Spectrum(spectDat, (filePath, None), [freq], [sw], spec=[True], ref=[None]) return masterData -def saveASCIIFile(filePath, spectrum, axMult=1): +def saveASCIIFile(filePath, spectrum, axMult=1, delim = '\t'): """ Save to ASCII format data. @@ -1985,7 +1985,7 @@ def saveASCIIFile(filePath, spectrum, axMult=1): splitdata[:, line * 2] = np.real(data[:, line]) splitdata[:, line * 2 + 1] = np.imag(data[:, line]) data = np.concatenate((axis, splitdata), axis=1) - np.savetxt(filePath, data, delimiter='\t') + np.savetxt(filePath, data, delimiter=delim) def loadAscii(filePath, asciiInfo=None): """ diff --git a/src/ssNake.py b/src/ssNake.py index 3a9e1d5..bdf41e8 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -411,6 +411,7 @@ def initToolbar(self): ['File --> Export --> Figure', self.savefigAct], ['File --> Export --> Simpson', self.saveSimpsonAct], ['File --> Export --> ASCII (1D/2D)', self.saveASCIIAct], + ['File --> Export --> CSV (1D/2D)', self.saveCSVAct], ['File --> Preferences', self.preferencesAct], ['File --> Quit', self.quitAct], ['Workspaces --> Duplicate', self.newAct], @@ -554,14 +555,16 @@ def initMenu(self): self.saveSimpsonAct.setToolTip('Export as Simpson File') self.saveASCIIAct = self.exportmenu.addAction(QtGui.QIcon(IconDirectory + 'ASCII.png'), 'ASCII (1D/2D)', self.saveASCIIFile) self.saveASCIIAct.setToolTip('Save as ASCII Text File') + self.saveCSVAct = self.exportmenu.addAction(QtGui.QIcon(IconDirectory + 'CSV.png'),'CSV (1D/2D)', self.saveCSVFile) + self.saveCSVAct.setToolTip('Save as CSV Text File') self.preferencesAct = self.filemenu.addAction(QtGui.QIcon(IconDirectory + 'preferences.png'), '&Preferences', lambda: PreferenceWindow(self)) self.preferencesAct.setToolTip('Open Preferences Window') self.quitAct = self.filemenu.addAction(QtGui.QIcon(IconDirectory + 'quit.png'), '&Quit', self.fileQuit, QtGui.QKeySequence.Quit) self.quitAct.setToolTip('Close ssNake') self.saveActList = [self.saveAct, self.saveMatAct] - self.exportActList = [self.savefigAct, self.saveSimpsonAct, self.saveASCIIAct] + self.exportActList = [self.savefigAct, self.saveSimpsonAct, self.saveASCIIAct,self.saveCSVAct] self.fileActList = [self.openAct, self.saveAct, self.saveMatAct, - self.savefigAct, self.saveSimpsonAct, self.saveASCIIAct, + self.savefigAct, self.saveSimpsonAct, self.saveASCIIAct,self.saveCSVAct, self.combineLoadAct, self.preferencesAct, self.quitAct] # Workspaces menu self.workspacemenu = QtWidgets.QMenu('&Workspaces', self) @@ -1556,6 +1559,9 @@ def saveSimpsonFile(self): def saveASCIIFile(self): self.mainWindow.get_mainWindow().saveASCIIFile() + def saveCSVFile(self): + self.mainWindow.get_mainWindow().saveCSVFile() + def saveJSONFile(self): self.mainWindow.get_mainWindow().saveJSONFile() @@ -1822,6 +1828,19 @@ def saveASCIIFile(self): axMult = self.current.getCurrentAxMult() io.saveASCIIFile(name, self.masterData, axMult) + def saveCSVFile(self): + if self.masterData.ndim() > 2: + raise SsnakeException('Saving to CSV format only allowed for 1D and 2D data!') + WorkspaceName = self.father.workspaceNames[self.father.workspaceNum] # Set name of file to be saved to workspace name to start + name = QtWidgets.QFileDialog.getSaveFileName(self, 'Save File', self.father.lastLocation + os.path.sep + WorkspaceName + '.txt', 'CSV file (*.csv)') + if isinstance(name, tuple): + name = name[0] + if not name: + return + self.father.lastLocation = os.path.dirname(name) # Save used path + axMult = self.current.getCurrentAxMult() + io.saveASCIIFile(name, self.masterData, axMult,delim = ',') + def reloadLast(self): self.current.reload() self.updAllFrames() From 8e92dd727330079fb0a7d4fedd9915172b2eadbc Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Thu, 3 Mar 2022 14:25:12 +0100 Subject: [PATCH 03/23] Updated changelog Updated copyright to 2022 --- CHANGELOG.md | 21 +++++++++++++++++++++ ReferenceManual.pdf | Bin 539915 -> 539991 bytes src/Czjzek.py | 2 +- src/fitting.py | 2 +- src/functions.py | 2 +- src/hypercomplex.py | 2 +- src/loadIsotopes.py | 2 +- src/nmrTable.py | 2 +- src/nus.py | 2 +- src/reimplement.py | 2 +- src/safeEval.py | 2 +- src/saveFigure.py | 2 +- src/simFunctions.py | 2 +- src/specIO.py | 2 +- src/spectrum.py | 2 +- src/spectrumFrame.py | 2 +- src/ssNake.py | 4 ++-- src/updateWindow.py | 2 +- src/views.py | 2 +- src/widgetClasses.py | 2 +- 20 files changed, 40 insertions(+), 19 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ff49d7c..a9647fd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,27 @@ Changelog All notable changes to this project will be documented in this file. + +## [1.3] - +### Added +- Export to CSV file option. +- Fitting: color boxes added to interface, indicating color per site +- Bruker fid load now up to 8 dimensions +- Custom x-axis can be restored after an operation cleared this +- Bruker type data from WSolids can now be loaded +- Fitting: improved parameter save. +### Removed +- Python2 support. +- Qt4 support. +### Changed +- Bruker spectra load: better intensity scaling using NC_proc setting +- MQMAS fitting: Now has chemical shift distribution settings instead of Gauss +- Colour plat shading set to 'hanning' +- Diffusion fit: 2 * pi factor added +### Fixed +- Diagonal projection in 2D plot with a small SW in the indirect dim +- A bug occurring when switching between 1/2D plots for high dimensional data + ## [1.3] - ### Added - Added warning that PyQt4 and python2 support will be dropped soon diff --git a/ReferenceManual.pdf b/ReferenceManual.pdf index 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X`{I<&C;&qY$HBo0M?nEllz{s`5E$i* diff --git a/src/Czjzek.py b/src/Czjzek.py index 14ec287..f60fc65 100644 --- a/src/Czjzek.py +++ b/src/Czjzek.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/fitting.py b/src/fitting.py index 2db6730..c8d1e82 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/functions.py b/src/functions.py index d069c57..5565ca5 100644 --- a/src/functions.py +++ b/src/functions.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/hypercomplex.py b/src/hypercomplex.py index 2409253..6d93a17 100644 --- a/src/hypercomplex.py +++ b/src/hypercomplex.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/loadIsotopes.py b/src/loadIsotopes.py index 2c1baa6..6c3541d 100644 --- a/src/loadIsotopes.py +++ b/src/loadIsotopes.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/nmrTable.py b/src/nmrTable.py index 8bb813a..f057773 100644 --- a/src/nmrTable.py +++ b/src/nmrTable.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/nus.py b/src/nus.py index 8417434..da8777f 100644 --- a/src/nus.py +++ b/src/nus.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/reimplement.py b/src/reimplement.py index 9347a95..b8177ed 100644 --- a/src/reimplement.py +++ b/src/reimplement.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/safeEval.py b/src/safeEval.py index 32d831c..11ed68c 100644 --- a/src/safeEval.py +++ b/src/safeEval.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/saveFigure.py b/src/saveFigure.py index 680bb44..c8a922b 100644 --- a/src/saveFigure.py +++ b/src/saveFigure.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/simFunctions.py b/src/simFunctions.py index 222fd16..3629fca 100644 --- a/src/simFunctions.py +++ b/src/simFunctions.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/specIO.py b/src/specIO.py index 83a21f0..d3f71e5 100644 --- a/src/specIO.py +++ b/src/specIO.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/spectrum.py b/src/spectrum.py index 57ba585..5e2f730 100644 --- a/src/spectrum.py +++ b/src/spectrum.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/spectrumFrame.py b/src/spectrumFrame.py index 7f7ac89..46fab74 100644 --- a/src/spectrumFrame.py +++ b/src/spectrumFrame.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/ssNake.py b/src/ssNake.py index bdf41e8..55334fc 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 # -*- coding: utf-8 -*- -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # @@ -7192,7 +7192,7 @@ def __init__(self, parent): pythonVersion = pythonVersion[:pythonVersion.index(' ')] from scipy import __version__ as scipyVersion self.text.setText('

ssNake ' + VERSION + '

' + - '

Copyright (©) 2016–2021 Bas van Meerten & Wouter Franssen

' + '
' + + '

Copyright (©) 2016–2022 Bas van Meerten & Wouter Franssen

' + '

Email: ssnake@science.ru.nl

' + '

Publication: https://doi.org/10.1016/j.jmr.2019.02.006

' + 'Library versions:
Python ' + pythonVersion + '
numpy ' + np.__version__ + '
SciPy ' + scipyVersion + diff --git a/src/updateWindow.py b/src/updateWindow.py index aef8db3..262c1fd 100644 --- a/src/updateWindow.py +++ b/src/updateWindow.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/views.py b/src/views.py index 007bb3d..9bea618 100644 --- a/src/views.py +++ b/src/views.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # diff --git a/src/widgetClasses.py b/src/widgetClasses.py index 2bc36ca..9961cd5 100644 --- a/src/widgetClasses.py +++ b/src/widgetClasses.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -# Copyright 2016 - 2021 Bas van Meerten and Wouter Franssen +# Copyright 2016 - 2022 Bas van Meerten and Wouter Franssen # This file is part of ssNake. # From 7f960e9a3493fed77ed9a440185a3df0fd69d20a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Henrik=20Bradtm=C3=BCller?= <67208403+hbrmn@users.noreply.github.com> Date: Fri, 4 Feb 2022 20:40:51 -0300 Subject: [PATCH 04/23] Added calculation of second-moments. Added calculation of homonuclear and heteronuclear second-moment values to the dipolar distance tool. The former includes equations valid for quadrupolar nuclei. --- src/ssNake.py | 202 ++++++++++++++++++++++++++++++++++++++++++++++---- 1 file changed, 187 insertions(+), 15 deletions(-) diff --git a/src/ssNake.py b/src/ssNake.py index 55334fc..13a6789 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -7582,14 +7582,16 @@ class dipolarDistanceWindow(wc.ToolWindow): def __init__(self, parent): super(dipolarDistanceWindow, self).__init__(parent) - self.comGroup = QtWidgets.QGroupBox("Gyromagnetic Ratios:") + # Nuclei group + self.comGroup = QtWidgets.QGroupBox("Gyromagnetic Ratios and Spin Quantum Numbers:") self.comFrame = QtWidgets.QGridLayout() gamma1label = wc.QLabel(u'γ1 [107 rad/s/T]:') self.comFrame.addWidget(gamma1label, 0, 0) gammaindex = [x for (x, val) in enumerate(ISOTOPES['gamma']) if val is not None] self.gammaValues = [0.0] + [val for (x, val) in enumerate(ISOTOPES['gamma']) if x in gammaindex] - self.names = ['User'] + [val for (x, val) in enumerate(ISOTOPES['formatName']) if x in gammaindex] + self.spinValues = [0.0] + [val for (x, val) in enumerate(ISOTOPES['spin']) if x in gammaindex] + self.names = ['User'] + [val for (x, val) in enumerate(ISOTOPES['formatName']) if x in gammaindex] self.gamma1Drop = QtWidgets.QComboBox() self.gamma1Drop.addItems(self.names) self.gamma1Drop.currentIndexChanged.connect(self.setGamma1) @@ -7602,39 +7604,90 @@ def __init__(self, parent): self.gamma1.setMinimumWidth(100) self.gamma1.textEdited.connect(self.gamma1Changed) self.comFrame.addWidget(self.gamma1, 2, 0) + spin1label = wc.QLabel(u'I1:') + self.comFrame.addWidget(spin1label, 3, 0) + self.spin1 = wc.QLineEdit("0") + self.spin1.setMinimumWidth(100) + self.spin1.textEdited.connect(self.gamma1Changed) + self.comFrame.addWidget(self.spin1, 4, 0) gamma2label = wc.QLabel(u'γ2 [107 rad/s/T]:') self.comFrame.addWidget(gamma2label, 0, 1) self.gamma2 = wc.QLineEdit("0.0") self.gamma2.setMinimumWidth(100) self.gamma2.textEdited.connect(self.gamma2Changed) self.comFrame.addWidget(self.gamma2, 2, 1) + spin2label = wc.QLabel(u'I2:') + self.comFrame.addWidget(spin2label, 3, 1) + self.spin2 = wc.QLineEdit("0") + self.spin2.setMinimumWidth(100) + self.spin2.textEdited.connect(self.gamma2Changed) + self.comFrame.addWidget(self.spin2, 4, 1) self.comGroup.setLayout(self.comFrame) - self.grid.addWidget(self.comGroup, 1, 0, 1, 3) + #addWidget - fromRow, fromColumn, rowSpan, columnSpan + self.grid.addWidget(self.comGroup, 0, 0, 5, 2) + # Distance group self.distanceGroup = QtWidgets.QGroupBox("Distance:") self.distanceFrame = QtWidgets.QGridLayout() distancelabel = wc.QLabel(u'r [Å]') - self.distanceFrame.addWidget(distancelabel, 3, 1) + self.distanceFrame.addWidget(distancelabel, 0, 1) distanceGO = QtWidgets.QPushButton("Go") - self.distanceFrame.addWidget(distanceGO, 4, 0) + self.distanceFrame.addWidget(distanceGO, 1, 0) distanceGO.clicked.connect(lambda: self.Calc(0)) self.distance = wc.QLineEdit("0") self.distance.setMinimumWidth(100) - self.distanceFrame.addWidget(self.distance, 4, 1) + self.distanceFrame.addWidget(self.distance, 1, 1) self.distanceGroup.setLayout(self.distanceFrame) - self.grid.addWidget(self.distanceGroup, 3, 0, 1, 2) - + self.grid.addWidget(self.distanceGroup, 5, 0, 2, 2) + # Dipolar coupling group self.dipolarGroup = QtWidgets.QGroupBox("Dipolar Coupling:") self.dipolarFrame = QtWidgets.QGridLayout() dipolarlabel = wc.QLabel(u'D [kHz]') - self.dipolarFrame.addWidget(dipolarlabel, 3, 1) + self.dipolarFrame.addWidget(dipolarlabel, 0, 1) dipolarGO = QtWidgets.QPushButton("Go") - self.dipolarFrame.addWidget(dipolarGO, 4, 0) + self.dipolarFrame.addWidget(dipolarGO, 1, 0) dipolarGO.clicked.connect(lambda: self.Calc(1)) self.dipolar = wc.QLineEdit("0") self.dipolar.setMinimumWidth(100) - self.dipolarFrame.addWidget(self.dipolar, 4, 1) + self.dipolarFrame.addWidget(self.dipolar, 1, 1) + self.grid.addWidget(self.dipolarGroup, 7, 0, 2, 2) self.dipolarGroup.setLayout(self.dipolarFrame) - self.grid.addWidget(self.dipolarGroup, 4, 0, 1, 2) + # Second-moment group + self.M2Group = QtWidgets.QGroupBox("Second Moments: ") + self.M2Frame = QtWidgets.QGridLayout() + + M2hetGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(M2hetGO, 1, 0) + M2hetGO.clicked.connect(lambda: self.Calc(2)) + M2label1 = wc.QLabel(u'M2 [106 rad2/s2]') + self.M2Frame.addWidget(M2label1, 0, 1) + M2hetlabel = wc.QLabel(u'Heteronuclear') + self.M2Frame.addWidget(M2hetlabel, 0, 0) + self.M2het = wc.QLineEdit("0") + self.M2het.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2het, 1, 1) + + M2homGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(M2homGO, 4, 0) + M2homGO.clicked.connect(lambda: self.Calc(3)) + noqplabel = wc.QLabel(u'No quadrupolar interaction') + self.M2Frame.addWidget(noqplabel, 2, 1) + M2homlabel = wc.QLabel(u'Homonuclear') + self.M2Frame.addWidget(M2homlabel, 2, 0) + self.M2hom = wc.QLineEdit("0") + self.M2hom.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2hom, 4, 1) + + M2SEDGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(M2SEDGO, 6, 0) + M2SEDGO.clicked.connect(lambda: self.Calc(4)) + M2SEDlabel = wc.QLabel(u'Spin Echo Decay Envelope (CQ > 0)') + self.M2Frame.addWidget(M2SEDlabel, 5, 1) + self.M2SED = wc.QLineEdit("0") + self.M2SED.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2SED, 6, 1) + + self.grid.addWidget(self.M2Group, 9, 0, 2, 2) + self.M2Group.setLayout(self.M2Frame) # Reset self.cancelButton.setText("Close") @@ -7653,15 +7706,18 @@ def gamma2Changed(self): def setGamma1(self, index): if index != 0: self.gamma1.setText(str(self.gammaValues[index])) + self.spin1.setText(str(self.spinValues[index])) def setGamma2(self, index): if index != 0: self.gamma2.setText(str(self.gammaValues[index])) - + self.spin2.setText(str(self.spinValues[index])) def Calc(self, Type): try: gamma1 = float(safeEval(self.gamma1.text(), Type='FI')) * 1e7 gamma2 = float(safeEval(self.gamma2.text(), Type='FI')) * 1e7 + spin1 = float(safeEval(self.spin1.text(), Type='FI')) + spin2 = float(safeEval(self.spin2.text(), Type='FI')) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in gamma values") if Type == 0: # Distance as input @@ -7669,32 +7725,148 @@ def Calc(self, Type): r = abs(float(safeEval(self.distance.text(), Type='FI'))) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in r") - if Type == 1: + if Type == 1: # Dipolar coupling as input try: D = abs(float(safeEval(self.dipolar.text(), Type='FI'))) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in D") + if Type == 2: # Heteronuclear second-moment as input + try: + M2het = abs(float(safeEval(self.M2het.text(), Type='FI'))) + except Exception: + raise SsnakeException("Dipolar Distance: Invalid input in M2") + if Type == 3: # Homonuclear second-moment as input + try: + M2hom = abs(float(safeEval(self.M2hom.text(), Type='FI'))) + except Exception: + raise SsnakeException("Dipolar Distance: Invalid input in M2") + if Type == 4: # Homonuclear second-moment from spin echo decay + try: + M2SED = abs(float(safeEval(self.M2SED.text(), Type='FI'))) + except Exception: + raise SsnakeException("Dipolar Distance: Invalid input in M2") + hbar = 1.054573e-34 + def wm(m): + return (1/2) * np.sqrt(spin2 * (spin2 + 1) - m * (m + 1)) + + M2_Factor = (2/(9*(2*spin2+1))) * (1 + 4*wm(-1/2)**2 + 4*wm(-1/2)**4 + wm(1/2)**4) + if Type == 0: if r == 0.0: D = np.inf + M2het = np.inf + M2hom = np.inf + M2SED = np.inf else: D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 + if gamma1 == gamma2: + M2SED = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + # factor 4/5 results after powder averaging + M2SED /= 1e6 + M2hom = M2SED / (M2_Factor * (4/5)) + M2het = 0 + else: + M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2het /= 1e6 + M2hom = 0 + M2SED = 0 + if Type == 1: if D == 0.0: r = np.inf + M2het = 0.0 + M2hom = 0.0 + M2SED = 0.0 else: - r = 1 / abs(D * 1000 /gamma1 / gamma2 / hbar / 1e-7 * (2 * np.pi))**(1.0/3) + r = 1 / abs(D * 1000 / gamma1 / gamma2 / hbar / 1e-7 * (2 * np.pi))**(1.0/3) r *= 1e10 + if gamma1 == gamma2: + M2SED = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2SED /= 1e6 + M2hom = M2SED / (M2_Factor * (4/5)) + M2het = 0 + #factor 4/5 results after powder averaging + else: + M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2het /= 1e6 + M2SED = 0.0 + M2hom = 0.0 + if Type == 2: + if M2het == 0: + r = np.inf + D = 0.0 + M2hom = 0.0 + M2SED = 0.0 + else: + if gamma1 == gamma2: + raise SsnakeException("Choose two different nuclei.") + else: + r = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / (M2het * 10**6)) + r = r**(1/6) + r *= 10**10 + D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) + D /= 1000 + M2SED = 0.0 + M2hom = 0.0 + + if Type == 3: + if M2hom == 0: + r = np.inf + D = 0.0 + M2het = 0.0 + M2SED = 0.0 + else: + if gamma1 == gamma2: + r = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / (M2hom * 10**6)) + r = r**(1/6) + r *= 10**10 + D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) + D /= 1000 + M2SED = M2hom * (M2_Factor * (4/5)) + M2het = 0.0 + else: + raise SsnakeException("Choose two identical nuclei.") + + if Type == 4: + if M2SED == 0: + r = np.inf + D = 0.0 + M2het = 0.0 + M2hom = 0.0 + else: + if gamma1 == gamma2: + r = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / (M2SED * 10**6)) + # factor 4/5 results after powder averaging + r = r**(1/6) + r *= 10**10 + D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) + D /= 1000 + M2hom = M2SED / (M2_Factor * (4/5)) + M2het = 0 + + else: + raise SsnakeException("Choose two identical nuclei.") + # else: + self.dipolar.setText('%#.5g' % D) self.distance.setText('%#.5g' % r) + self.M2het.setText('%#.5g' % M2het) + self.M2hom.setText('%#.5g' % M2hom) + self.M2SED.setText('%#.5g' % M2SED) + # Implement FWHM of dipolar line as input def valueReset(self): # Resets all the boxes to 0 self.dipolar.setText('0.0') self.distance.setText('0.0') + self.M2het.setText('0.0') + self.M2hom.setText('0.0') + self.M2SED.setText('0.0') self.gamma1.setText('0.0') self.gamma2.setText('0.0') + self.spin1.setText('0.0') + self.spin2.setText('0.0') self.gamma1Drop.setCurrentIndex(0) self.gamma2Drop.setCurrentIndex(0) From 61e4eecd0183680172d5101251d5810f904a5bb4 Mon Sep 17 00:00:00 2001 From: bmeerten Date: Sat, 16 Apr 2022 18:44:07 +0200 Subject: [PATCH 05/23] Commit on behalf of jtrebosc Updated the documentation for the LorentzST feature. --- DocSrc/ReferenceManual.tex | 76 ++++++++++++++++++++++++------------- ReferenceManual.pdf | Bin 539991 -> 515554 bytes 2 files changed, 50 insertions(+), 26 deletions(-) mode change 100755 => 100644 DocSrc/ReferenceManual.tex diff --git a/DocSrc/ReferenceManual.tex b/DocSrc/ReferenceManual.tex old mode 100755 new mode 100644 index f73c14b..9f6683a --- a/DocSrc/ReferenceManual.tex +++ b/DocSrc/ReferenceManual.tex @@ -885,15 +885,6 @@ \subsection{Correct digital filter} Bruker and JEOL data, the required phase shift is extracted from the parameters files. Failing to use this function for these data leads to a spectrum with a strong first order phasing error. - -\subsection{Scale SW} -A function to scale the spectra width (i.e. the sweepwidth) of the current dimension. Essentially, -this can also be done in the main windows, by filling in $a * b$, with $a$ the current SW and $b$ -the multiplication factor. This tool is included for MQMAS data processing, were a scaling of SW of the -indirect dimension can be used to get a true isotropic dimension (i.e. 1 ppm chemical shift -corresponds to a 1 ppm peak shift). This scaling factor for this is $Q$ and $I$ dependent, and can be selected in -this tool via an easy dropdown menu. - % \subsubsection*{Background} % In theory, the recording of an NMR signal starts directly after the excitation point. The signal can then be easily described by a decaying exponential (or another function) and the Fourier transform does not show surprises. NMR data measured on a Bruker device, however, has the peculiar attribute that it starts \textit{before} the physical start of the signal. The origin of this lies in the way Bruker spectrometers use their digital filter, of which the details will not be described here. Direct Fourier transformation of this signal will lead to massive oscillations in the baseline of the resulting spectrum. @@ -904,6 +895,14 @@ \subsection{Scale SW} Using this tool opens a windows, in which you have to open (again) the current Bruker file. ssNake then finds the desired phase correction and applies it to all traces. +\subsection{Scale SW} +A function to scale the spectra width (i.e. the sweepwidth) of the current dimension. Essentially, +this can also be done in the main windows, by filling in $a * b$, with $a$ the current SW and $b$ +the multiplication factor. This tool is included for MQMAS data processing, were a scaling of SW of the +indirect dimension can be used to get a true isotropic dimension (i.e. 1 ppm chemical shift +corresponds to a 1 ppm peak shift). This scaling factor for this is $Q$ and $I$ dependent, and can be selected in +this tool via an easy dropdown menu. + \subsection{Reference} This is a collection of tools to set the current reference (0 frequency) of the current spectrum. @@ -1558,7 +1557,8 @@ \subsection{CSA} \item The MAS method: static, finite or infinite \item The spinning speed in kHz (when MAS is on `finite'). \item The number of sidebands (when MAS is on `finite'). This value must always be larger then the - expected number of spinning sidebands. When too few sidebands are simulated, the sideband intensities will be off. Larger values take more time to simulate. For efficiency powers of two should be used. + expected number of spinning sidebands. When too few sidebands are simulated, the sideband intensities will be off. +Larger values take more time to simulate. For efficiency powers of two should be used. \item The rotor angle in radian (when MAS is not static). Default is the magic angle: $\text{arctan}(\sqrt{2})$ \end{itemize} @@ -1567,7 +1567,8 @@ \subsection{CSA} \item The three chemical shift values (depend on the definition) in units of the current axis. \item Integral: total integral of the lineshape \item Lorentz: amount of Lorentzian linebroading in Hz -\item Gauss: amount of Gaussian linebroading in Hz. +\item Gauss: amount of Gaussian linebroading in units of the current axis. Note that Gauss in ppm should be used to + describe chemical shift distribution. \end{itemize} A maximum of 10 sites can be fitted simultaneously. @@ -1626,18 +1627,22 @@ \subsection{Quadrupole} \item The rotor angle in radian (when MAS is not `static'). Default is the magic angle: $\text{arctan}(\sqrt{2})$ \item The number of sidebands (when MAS is on `finite'). This value must always be larger then the - expected number of spinning sidebands. When too few sidebands are simulated, the sideband intensities will be off. Larger values take more time to simulate. For efficiency powers of two should be used. + expected number of spinning sidebands. When too few sidebands are simulated, the sideband intensities +will be off. Larger values take more time to simulate. For efficiency powers of two should be used. \item The spinning speed in kHz (when MAS is on `finite'). \item The background (constant value added to all data points) \end{itemize} And for each site: \begin{itemize} -\item Position: centre of the lineshape. This value is added to all $x$-values from the simulation. Scale is in Hz. +\item Position: centre of the lineshape in units of the current axis. This value is added to all + $x$-values from the simulation. \item $C_\text{Q}$: quadrupolar coupling constant in MHz. \item $\eta$: the asymmetry parameter \item Integral: total integral of the lineshape -\item Lorentz: amount of Lorentzian linebroading in Hz -\item Gauss: amount of Gaussian linebroading in Hz. +\item Lorentz: amount of Lorentzian linebroading of the central transition in Hz +\item LorentzST: amount of Lorentzian linebroading of satellite transitions in Hz +\item Gauss: amount of Gaussian linebroading in units of the current axis. In ppm unit Gauss can +describe chemical shift distribution \end{itemize} A maximum of 10 sites can be fitted simultaneously. @@ -1734,12 +1739,16 @@ \subsubsection*{Equations} \subsection{Quadrupole+CSA} -Quadrupole + CSA fitting combines first and second order quadrupolar effects and chemical shift anisotropy. Both spinning and static spectra can be simulated. For the effects of the individual quadrupole or CSA settings, see above at their respective sections. +Quadrupole + CSA fitting combines first and second order quadrupolar effects and chemical shift anisotropy. +Both spinning and static spectra can be simulated. For the effects of the individual quadrupole or CSA +settings, see above at their respective sections. -Three additional parameters that need to be given are the three angles defining the rotation of the CSA tensor with respect to the EFG tensor ($\alpha$, $\beta$, $\gamma$). +Three additional parameters that need to be given are the three angles defining the rotation of the CSA +tensor with respect to the EFG tensor ($\alpha$, $\beta$, $\gamma$). We order the EFG tensor values in the following way: $|V_{zz}|>|V_{xx}|>|V_{yy}|$. We define the CSA and quadrupole angles in the same way as SIMPSON does, but we rotate via -an Z-X-Z euler rotation, while SIMPSON uses Z-Y-Z. This leads to the following conversion table, showing the ssNake angles when using $\alpha$, $\beta$, $\gamma$ in another software package: +an Z-X-Z euler rotation, while SIMPSON uses Z-Y-Z. This leads to the following conversion table, showing +the ssNake angles when using $\alpha$, $\beta$, $\gamma$ in another software package: \begin{center} \begin{tabular}{cc} @@ -1812,7 +1821,8 @@ \subsubsection*{Equations} \int \int \int \sin(\beta) \text{d}\alpha \text{d}\beta \text{d}\gamma \nonumber \\ & \exp \left\{ -\frac{1}{2\sigma^2} \left[ C_\text{Q,0}^2 \left(1 + \frac{\eta_0^2}{3}\right) + C_\text{Q}^2 \left(1+ \frac{\eta^2}{3}\right) \right.\right. \\ - & \left.\vphantom{\frac{a^1}{1}} \left.\vphantom{\frac{a^1}{1}} - \frac{2}{\sqrt{3}} C_\text{Q} C_\text{Q,0} \left( \sqrt{3} a_{11} + \eta_0 a_{15} + \eta \left( + & \left.\vphantom{\frac{a^1}{1}} \left.\vphantom{\frac{a^1}{1}} - \frac{2}{\sqrt{3}} C_\text{Q} C_\text{Q,0} + \left( \sqrt{3} a_{11} + \eta_0 a_{15} + \eta \left( a_{51} + \frac{\eta_0 a_{55}}{\sqrt{3}} \right) \right) \right] \right\} \nonumber \end{align} with @@ -1841,19 +1851,33 @@ \subsubsection*{Equations} tests for the \texttt{numba} package itself, so regular installation of this package should be sufficient. \subsection{MQMAS} -This fitting routine can be used to fit an MQMAS spectrum. It is a 2D fitting routine, showing a contour plot of the data. The fit result is plot on top of this using a different contour colour. As there are now two plotting dimensions, there are two Lorentz and Gauss broadening settings. +This fitting routine can be used to fit an MQMAS spectrum. It is a 2D fitting routine, showing a contour plot +of the data. The fit result is plot on top of this using a different contour colour. Related to the additional dimension +a Lorentz1 parameter is added to describe relaxation in D1. Regardin Gaussian broadening, Gauss parameter is used in +both dimensions to describe chemical shift distribution. -For simulation of MQMAS data, we need to define the quadrupolar parameters as before (see the section on fitting of quadrupole lines). In this case, no satellite signals are included. Only infinite MAS spinning speeds are supported (no spinning sidebands are calculated). Moreover, it is an ideal simulation, so no excitation profiles are taken into account. +For simulation of MQMAS data, we need to define the quadrupolar parameters as before (see the section on fitting +of quadrupole lines). In this case, no satellite signals are included. Only infinite MAS spinning speeds are + supported (no spinning sidebands are calculated). Moreover, it is an ideal simulation, so no excitation profiles +are taken into account. -Apart from the spin quantum number I, MQMAS simulation also requires selected the multiple quantum transition to be supplied. This is labelled `MQ' in the interface. +Apart from the spin quantum number I, MQMAS simulation also requires selected the multiple quantum transition +evolving in D1 to be supplied. This is labelled `MQ' in the interface. -Two additional parameters that need to be supplied are the shearing and spectral width scale factors. These are required for the processing of MQMAS data, as is also described in our advanced tutorial on MQMAS processing. By default, the shearing is set at 0, and the sw scaling at 1. This results in unsheared data, and can be used to fit experimental data that has also not been sheared. +Two additional parameters that need to be supplied are the shearing and spectral width scale factors. These allow +to model 2D MQMAS spectra processed using diferent shearing schemes. Check our advanced tutorial on MQMAS processing. +By default, the shearing is set at 0, and the sw scaling at 1. This results in unsheared data with D1 corresponding +to 3Q coherence evolution, and can be used to fit experimental data that has not been sheared. -The required sharing and sw scaling factors depend on both I and MQ. Using the 'Auto' push button in the interface, the correct values are filled in in the boxes, depending on the current I and MQ setting. +The required sharing and sw scaling factors depend on both I and MQ. Using the 'Auto' push button in the interface, +the correct values are filled in in the boxes, depending on the current I and MQ setting. \subsection{Czjzek MQMAS} -This routine can be used to fit an MQMAS spectrum of a species that is influenced by a Czjzek distribution. The required inputs are describe in the section on 1D Czjzek fitting, and regular MQMAS fitting respectively. Note that this again means that firstly a library needs to be generated of a $C_\text{Q}$ and $\eta$ grid. The spectrum sharing and sw scaling are as described in the MQMAS section. +This routine can be used to fit an MQMAS spectrum of a species that is influenced by a Czjzek distribution. The +required inputs are describe in the section on 1D Czjzek fitting, and regular MQMAS fitting respectively. Note +that this again means that firstly a library needs to be generated of a $C_\text{Q}$ and $\eta$ grid. The spectrum +sharing and sw scaling are as described in the MQMAS section. \subsection{External} @@ -2119,7 +2143,7 @@ \subsection{Multi plot} to add additional data (from other, or the same workspace). Things that can be changed are: \begin{itemize} \item Scale: linear multiplier of the signal ($y$ value) - \item Offset: gives an offset to the current data. The step size depends on the data, and is shown between + \item Offset: gives a vertical offset to the current data. 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zkd*z!(t!I~z)optfb_Jb-1{$ZYdj$?j|J}Iq*aQOv|0BcnQ8WAw#moXx7_<^~_CrQ52LemxWCil^jqU1dl70Pg$bZp&Q$l1oUrmA6y_Ng6(d zyXp4t7V?`gxmMM)yX3ZA>&7oenk{gtkX_JpZ$Z1p62l7yj@zXsL9@oO-4qEGKIyw` zY;JanCZkC+L!QDkJn%(-F)xj0H$@uYPer-c)} z%k=PoS~r%1|rta`;Zfr9XT} z_SJ={`o&%5G&Q>#$6H(0KM*PY{o88u-ALff~L*{5i|le~IRD0ccibij#~|I(@Ec1+n=Yg1XWDuI z){TmW%laE^Rg~!{^(HhaC!N9%_S~I~W^?4F1Ko2&@f5$#fYmH%^bJ!ahJK$O;kn-E z$eZs?brOdq(n}U*dpwyL6mo^Hn@=9eavPLqDD#OL9wHv5nJI=|z164Q` z4<^7!(%@A%>6DCzkrKxGaNX})IpRqJoaI_cS!1W$kyW|BG6ml9D|i>HszgiuOyo3+ zO26g>QC0sA_z#kn^1Rm8j>@~gCe%{MxnE*-W`3XSvUF!RuavzxJuj~i@T;scEqzbf z?9Aj?E~~qcQDn+wmE`;_6{pJ#e}Q4ky7Lz_Cxf+Gg>s(fr-c|fDUJL2G?&aMKv~6@ z99`r8{#p=D&8R97)B`O=xoX#V1x>jQuH7P4I630|paip_AZtqwB#xt$nWX9iF| zC(@=Is`6!|)WePsgi{m3FNaj01HutTwSu6}M{f@BSgcP&Y*C%~ d3!I_-I*`_}4T%rO%E7_P0YgqMt|$TXe*s(2-!=dM From d64c2fd31ed683d8d8712e1be3a2738b4e684367 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Henrik=20Bradtm=C3=BCller?= <67208403+hbrmn@users.noreply.github.com> Date: Sun, 17 Apr 2022 20:57:23 -0300 Subject: [PATCH 06/23] Fixed an unfortunate copy-paste error --- src/ssNake.py | 21 +++++++++++++-------- 1 file changed, 13 insertions(+), 8 deletions(-) diff --git a/src/ssNake.py b/src/ssNake.py index 13a6789..ab10b43 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -7762,10 +7762,11 @@ def wm(m): D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 if gamma1 == gamma2: - M2SED = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) # factor 4/5 results after powder averaging M2SED /= 1e6 - M2hom = M2SED / (M2_Factor * (4/5)) + M2hom = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2hom /= 1e6 M2het = 0 else: M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) @@ -7783,9 +7784,10 @@ def wm(m): r = 1 / abs(D * 1000 / gamma1 / gamma2 / hbar / 1e-7 * (2 * np.pi))**(1.0/3) r *= 1e10 if gamma1 == gamma2: - M2SED = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) M2SED /= 1e6 - M2hom = M2SED / (M2_Factor * (4/5)) + M2hom = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2hom /= 1e6 M2het = 0 #factor 4/5 results after powder averaging else: @@ -7824,7 +7826,9 @@ def wm(m): r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 - M2SED = M2hom * (M2_Factor * (4/5)) + M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) + M2SED /= 1e6 + M2het = 0.0 else: raise SsnakeException("Choose two identical nuclei.") @@ -7837,13 +7841,14 @@ def wm(m): M2hom = 0.0 else: if gamma1 == gamma2: - r = abs(M2_Factor * (4/5) * (3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / (M2SED * 10**6)) - # factor 4/5 results after powder averaging + r = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / (M2SED * 10**6)) + # factors 4/5 and 9/4 result from powder averaging r = r**(1/6) r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 - M2hom = M2SED / (M2_Factor * (4/5)) + M2hom = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2hom /= 1e6 M2het = 0 else: From 5e4ff8404d1c26785ca95a43594e37ea03a929d9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Henrik=20Bradtm=C3=BCller?= <67208403+hbrmn@users.noreply.github.com> Date: Sat, 14 May 2022 17:57:05 -0300 Subject: [PATCH 07/23] Adds average Pq and peak Cq values to the Czjzek Distribution Plot --- src/fitting.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/src/fitting.py b/src/fitting.py index c356134..1236360 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -3895,8 +3895,18 @@ def plotDist(self): self.czjzek = Czjzek.czjzekIntensities(sigma, d, cq.flatten(), eta.flatten()) else: self.czjzek = Czjzek.czjzekIntensities(sigma, d, cq.flatten(), eta.flatten(), cq0, eta0) + self.czjzek = self.czjzek.reshape(etasteps, cqsteps) - self.ax.contour(cq.transpose(), eta.transpose(), self.czjzek.transpose(), 10) + # Calculate peak CQ values (DMFit Approach) or average SOQE values + cgCQs = cq[0, np.argmax(self.czjzek, axis=1)] + cgSOQES = cgCQs[1:] * np.sqrt(1 + eta[1:,0]/3) + + indices = np.where(self.czjzek == np.max(self.czjzek)) + peakCQ = float(cq[indices[0], indices[1]]) + avgSOQE = np.average(cgSOQES) + self.ax.contour(cq.transpose(), eta.transpose(), self.czjzek.transpose(), 15) + self.ax.text(0, 1.05, '$\overline{P_Q}$ = ' + str(np.round(avgSOQE, decimals=3)) + + ' MHz' + ' - $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + ' MHz') self.ax.set_xlabel(u"C$_Q$ [MHz]") self.ax.set_ylabel(u"η") self.canvas.draw() From 17343c809746822d583baae95152ebbcab0fb244 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Thu, 19 May 2022 08:28:45 +0200 Subject: [PATCH 08/23] Peak Cq in Czjzek: slight cosmetic change in text To avoid reading as minus sign --- src/fitting.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fitting.py b/src/fitting.py index 1236360..7c47c22 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -3906,7 +3906,7 @@ def plotDist(self): avgSOQE = np.average(cgSOQES) self.ax.contour(cq.transpose(), eta.transpose(), self.czjzek.transpose(), 15) self.ax.text(0, 1.05, '$\overline{P_Q}$ = ' + str(np.round(avgSOQE, decimals=3)) - + ' MHz' + ' - $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + ' MHz') + + ' MHz' + ' $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + ' MHz') self.ax.set_xlabel(u"C$_Q$ [MHz]") self.ax.set_ylabel(u"η") self.canvas.draw() From 6253b397ccab6cf072c525ae0b14107b4e365dfd Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Fri, 27 May 2022 14:02:16 +0200 Subject: [PATCH 09/23] Export figure: fix float --> int error --- src/saveFigure.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/saveFigure.py b/src/saveFigure.py index c8a922b..73c8548 100644 --- a/src/saveFigure.py +++ b/src/saveFigure.py @@ -130,8 +130,8 @@ def __init__(self, father, oldMainWindow): self.dpiEntry = QtWidgets.QSpinBox() self.dpiEntry.setSingleStep(1) self.dpiEntry.setMinimum(0) - self.dpiEntry.setMaximum(1e6) - self.dpiEntry.setValue(self.fig.dpi) + self.dpiEntry.setMaximum(int(1e6)) + self.dpiEntry.setValue(int(self.fig.dpi)) self.dpiEntry.valueChanged.connect(self.updatePlot) self.dimensionsFrame.addWidget(self.dpiEntry, 2, 1) self.dimensionsGroup.setLayout(self.dimensionsFrame) From dad9b19b462c674bc32b6a371f025e2df86834e2 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Fri, 10 Jun 2022 08:22:12 +0200 Subject: [PATCH 10/23] Isotope table: update Q values to 2018 publication TODO: add references to window and manual --- src/IsotopeProperties | 62 +++++++++++++++++++++---------------------- 1 file changed, 31 insertions(+), 31 deletions(-) diff --git a/src/IsotopeProperties b/src/IsotopeProperties index f009211..9e85f6a 100644 --- a/src/IsotopeProperties +++ b/src/IsotopeProperties @@ -1,6 +1,6 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample SampleCondition Lifetime(y) -1 H Hydrogen 1 0.5 99.9885 26.7522128 - 100.000000 Me4Si CDCl3, φ = 1% - -1 H Hydrogen 2 1 0.0115 4.10662791 0.2860 15.350609 (CD3)4Si neat - +1 H Hydrogen 1 0.5 99.9885 26.7522128 0 100.000000 Me4Si CDCl3, φ = 1% - +1 H Hydrogen 2 1 0.0115 4.10662791 0.285783 15.350609 (CD3)4Si neat - 1 H Hydrogen 3 0.5 - 28.5349779 0 106.663974 Me4Si-t1 - 12.32 y 2 He Helium 3 0.5 1.37e-4 -20.3801587 0 76.179437 He gas - 3 Li Lithium 6 1 7.59 3.9371709 -0.0808 14.716086 LiCl D2O, 9.7 m - @@ -20,14 +20,14 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 13 Al Aluminium 27 2.5 100 6.9762715 14.66 26.056859 Al(NO3)3 D2O, 1.1 m - 14 Si Silicon 29 0.5 4.6832 -5.3190 0 19.867187 Me4Si CDCl3, φ = 1% - 15 P Phosphorus 31 0.5 100 10.8394 0 40.480742 H3PO4 - - -16 S Sulfur 33 1.5 0.76 2.055685 -6.78 7.676000 (NH4)2SO4 D2O, sat. - -17 Cl Chlorine 35 1.5 75.78 2.624198 -8.165 9.797909 NaCl D2O, 0.1 M - -17 Cl Chlorine 37 1.5 24.22 2.184368 -6.435 8.155725 NaCl D2O, 0.1 M - +16 S Sulfur 33 1.5 0.76 2.055685 -6.94 7.676000 (NH4)2SO4 D2O, sat. - +17 Cl Chlorine 35 1.5 75.78 2.624198 -8.112 9.797909 NaCl D2O, 0.1 M - +17 Cl Chlorine 37 1.5 24.22 2.184368 -6.393 8.155725 NaCl D2O, 0.1 M - 18 Ar Argon 37 1.5 - 3.656 7.6 13.67 - - 35.0 d 18 Ar Argon 39 3.5 - 2.17 -12 8.13 - - 268 y -19 K Potassium 39 1.5 93.2581 1.2500608 5.85 4.666373 KCl D2O, 0.1 M - -19 K Potassium 40 4 0.0117 -1.5542854 -7.3 5.802018 KCl D2O, 0.1 M 1.248e9 y -19 K Potassium 41 1.5 6.7302 0.68606808 7.11 2.561305 KCl D2O, 0.1 M - +19 K Potassium 39 1.5 93.2581 1.2500608 6.03 4.666373 KCl D2O, 0.1 M - +19 K Potassium 40 4 0.0117 -1.5542854 -7.50 5.802018 KCl D2O, 0.1 M 1.248e9 y +19 K Potassium 41 1.5 6.7302 0.68606808 7.34 2.561305 KCl D2O, 0.1 M - 20 Ca Calcium 43 3.5 0.135 -1.803069 -4.08 6.730029 CaCl2 D2O, 0.1 M - 21 Sc Scandium 45 3.5 100 6.5087973 -22.0 24.291747 Sc(NO3)3 D2O, 0.06 M - 22 Ti Titanium 47 2.5 7.44 -1.5105 30.2 5.637534 TiCl4 neat - @@ -41,18 +41,18 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 28 Ni Nickel 61 1.5 1.1399 -2.3948 16.2 8.936051 Ni(CO)4 neat/C6D6 - 29 Cu Copper 63 1.5 69.17 7.1117890 -22.0 26.515473 [Cu(CH3CN)4][ClO4] CH3CN, sat. - 29 Cu Copper 65 1.5 30.83 7.60435 -20.4 28.403693 [Cu(CH3CN)4][ClO4] CH3CN, sat. - -30 Zn Zinc 67 2.5 4.10 1.676688 15.0 6.256803 Zn(NO3)2 D2O, sat. - +30 Zn Zinc 67 2.5 4.10 1.676688 12.2 6.256803 Zn(NO3)2 D2O, sat. - 31 Ga Gallium 69 1.5 60.108 6.438855 17.1 24.001354 Ga(NO3)3 D2O, 1.1 m - 31 Ga Gallium 71 1.5 39.892 8.181171 10.7 30.496704 Ga(NO3)3 D2O, 1.1 m - 32 Ge Germanium 73 4.5 7.73 -0.9360303 -19.6 3.488315 (CH3)4Ge neat - -33 As Arsenic 75 1.5 100 4.596163 31.4 17.122614 NaAsF6 CD3CN, 0.5 M - +33 As Arsenic 75 1.5 100 4.596163 31.1 17.122614 NaAsF6 CD3CN, 0.5 M - 34 Se Selenium 77 0.5 7.63 5.1253857 0 19.071513 Me2Se neat/C6D6 - -35 Br Bromine 79 1.5 50.69 6.725616 31.3 25.053980 NaBr D2O, 0.01 M - -35 Br Bromine 81 1.5 49.31 7.249776 26.2 27.006518 NaBr D2O, 0.01 M - +35 Br Bromine 79 1.5 50.69 6.725616 30.87 25.053980 NaBr D2O, 0.01 M - +35 Br Bromine 81 1.5 49.31 7.249776 25.79 27.006518 NaBr D2O, 0.01 M - 36 Kr Krypton 83 4.5 11.49 -1.03310 25.9 3.847600 Kr gas - 37 Rb Rubidium 85 2.5 72.17 2.5927050 27.6 9.654943 RbCl D2O, 0.01 M - 37 Rb Rubidium 87 1.5 27.83 8.786400 13.35 32.720454 RbCl D2O, 0.01 M 4.97e10 y -38 Sr Strontium 87 4.5 7.00 -1.1639376 33.5 4.333822 SrCl2 D2O, 0.5 M - +38 Sr Strontium 87 4.5 7.00 -1.1639376 30.5 4.333822 SrCl2 D2O, 0.5 M - 39 Y Yttrium 89 0.5 100 -1.3162791 0 4.900198 Y(NO3)3 H2O/D2O - 40 Zr Zirconium 91 2.5 11.22 -2.49743 -17.6 9.296298 Zr(C5H5)2Cl2 CH2Cl2, sat. - 41 Nb Niobium 93 4.5 100 6.5674 -32.0 24.476170 K[NbCl6] CH3CN, sat. - @@ -67,23 +67,23 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 47 Ag Silver 109 0.5 48.161 -1.2518634 0 4.653533 AgNO3 D2O, sat. - 48 Cd Cadmium 111 0.5 12.80 -5.6983131 0 21.215480 Me2Cd neat - 48 Cd Cadmium 113 0.5 12.22 -5.9609155 0 22.193175 Me2Cd neat 8.04e15 y -49 In Indium 113 4.5 4.29 5.8845 79.9 21.865755 In(NO3)3 D2O, 0.1 M - -49 In Indium 115 4.5 95.71 5.8972 81.0 21.912629 In(NO3)3 D2O, 0.1 M 4.4e14 y +49 In Indium 113 4.5 4.29 5.8845 76.1 21.865755 In(NO3)3 D2O, 0.1 M - +49 In Indium 115 4.5 95.71 5.8972 77.2 21.912629 In(NO3)3 D2O, 0.1 M 4.4e14 y 50 Sn Tin 115 0.5 0.34 -8.8013 0 32.718749 Me4Sn neat/C6D6 - 50 Sn Tin 117 0.5 7.68 -9.58879 0 35.632259 Me4Sn neat/C6D6 - 50 Sn Tin 119 0.5 8.59 -10.0317 0 37.290632 Me4Sn neat/C6D6 - -51 Sb Antimony 121 2.5 57.21 6.4435 -36.0 23.930577 KSbCl6 CH3CN, sat. - -51 Sb Antimony 123 3.5 42.79 3.4892 -49.0 12.959217 KSbCl6 CH3CN, sat. - +51 Sb Antimony 121 2.5 57.21 6.4435 -54.3 23.930577 KSbCl6 CH3CN, sat. - +51 Sb Antimony 123 3.5 42.79 3.4892 -69.2 12.959217 KSbCl6 CH3CN, sat. - 52 Te Tellurium 123 0.5 0.89 -7.059098 0 26.169742 Me2Te neat/C6D6 - 52 Te Tellurium 125 0.5 7.07 -8.5108404 0 31.549769 Me2Te neat/C6D6 - -53 I Iodine 127 2.5 100 5.389573 -71.0 20.007486 KI D2O, 0.01 M - +53 I Iodine 127 2.5 100 5.389573 -68.822 20.007486 KI D2O, 0.01 M - 54 Xe Xenon 129 0.5 26.44 -7.452103 0 27.810186 XeOF4 neat - -54 Xe Xenon 131 1.5 21.18 2.209076 -11.4 8.243921 XeOF4 neat - +54 Xe Xenon 131 1.5 21.18 2.209076 -11.46 8.243921 XeOF4 neat - 55 Cs Cesium 133 3.5 100 3.5332539 -0.343 13.116142 CsNO3 D2O, 0.1 M - -56 Ba Barium 135 1.5 6.592 2.67550 16.0 9.934457 BaCl2 D2O, 0.5 M - -56 Ba Barium 137 1.5 11.232 2.99295 24.5 11.112928 BaCl2 D2O, 0.5 M - +56 Ba Barium 135 1.5 6.592 2.67550 15.3 9.934457 BaCl2 D2O, 0.5 M - +56 Ba Barium 137 1.5 11.232 2.99295 23.6 11.112928 BaCl2 D2O, 0.5 M - 57 La Lanthanum 138 5 0.090 3.557239 45.0 13.194300 LaCl3 D2O/H2O 1.06e11 y -57 La Lanthanum 139 3.5 99.910 3.8083318 20.0 14.125641 LaCl3 D2O, 0.01 M - +57 La Lanthanum 139 3.5 99.910 3.8083318 20.6 14.125641 LaCl3 D2O, 0.01 M - 58 Ce Cerium 137 1.5 - 3.07 - 11.5 - - 9.0 h 58 Ce Cerium 139 1.5 - 3.39 - 12.7 - - 137.6 d 58 Ce Cerium 141 3.5 - 1.49 - 5.57 - - 32.50 d @@ -91,9 +91,9 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 60 Nd Neodymium 143 3.5 12.2 -1.457 -63.0 5.45 - - - 60 Nd Neodymium 145 3.5 8.3 -0.898 -33.0 3.36 - - - 61 Pm Promethium 143 2.5 - 7.282 - 13.2 - - 265 d -61 Pm Promethium 147 3.5 - 3.53 74 21.0 - - 2.623 y +61 Pm Promethium 147 3.5 - 3.53 74.0 21.0 - - 2.623 y 62 Sm Samarium 147 3.5 14.99 -1.115 -25.9 4.17 - - 1.06e11 y -62 Sm Samarium 149 3.5 13.82 -0.9192 7.4 3.44 - - 1e16 y +62 Sm Samarium 149 3.5 13.82 -0.9192 7.5 3.44 - - 1e16 y 63 Eu Europium 151 2.5 47.81 6.6510 90.3 24.86 - - 5e18 y 63 Eu Europium 153 2.5 52.19 2.9369 241.2 10.98 - - 5.5e17 y 64 Gd Gadolinium 155 1.5 14.80 -0.82132 127.0 3.07 - - - @@ -103,8 +103,8 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 66 Dy Dysprosium 163 2.5 24.90 1.289 264.8 4.82 - - - 67 Ho Holmium 165 3.5 100 5.710 358.0 21.34 - - - 68 Er Erbium 167 3.5 22.93 -0.77157 356.5 2.88 - - - -69 Tm Thullum 169 0.5 100 -2.218 - 8.29 - - - -70 Yb Ytterbium 171 0.5 14.28 4.7288 - 17.499306 Yb(η-C5Me5)2(THF)2 0.171 M in THF - +69 Tm Thullum 169 0.5 100 -2.218 0 8.29 - - - +70 Yb Ytterbium 171 0.5 14.28 4.7288 0 17.499306 Yb(η-C5Me5)2(THF)2 0.171 M in THF - 70 Yb Ytterbium 173 2.5 16.13 -1.3025 280.0 4.821 - - - 71 Lu Lutetium 175 3.5 97.41 3.0552 349.0 11.404 - - - 71 Lu Lutetium 176 7 2.59 2.1684 497.0 8.131 - - 3.73e10 y @@ -121,7 +121,7 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 78 Pt Platinum 195 0.5 33.832 5.8385 0 21.496784 Na2PtCl6 D2O, 1.2 M 7.3e18 y 79 Au Gold 197 1.5 100 0.473060 54.7 1.729 - - - 80 Hg Mercury 199 0.5 16.87 4.8457916 0 17.910822 Me2Hg neat - -80 Hg Mercury 201 1.5 13.18 -1.788769 38.6 6.611583 C(CH3)2Hg neat - +80 Hg Mercury 201 1.5 13.18 -1.788769 38.7 6.611583 C(CH3)2Hg neat - 81 Tl Thalium 203 0.5 29.524 15.5393338 0 57.123200 Tl(NO3)3 - - 81 Tl Thalium 205 0.5 70.476 15.6921808 0 57.683838 Tl(NO3)3 - - 82 Pb Lead 207 0.5 22.1 5.58046 0 20.920599 Me4Pb neat/C6D6 >1.9e21 y @@ -132,13 +132,13 @@ Atom Nucleus Name Mass Spin Abundance(%) Gamma Q(fm^2) FreqRatio Refsample Sampl 87 Fr Francium 223 1.5 - 3.85 117 14.0 - - 22.0 m 88 Ra Radium 223 1.5 - 0.86369 121 3.2293 - - 11.43 d 88 Ra Radium 225 0.5 - 7.0290 0 26.275 - - 14.9 d -89 Ac Actinium 227 1.5 - 3.5 170 13 - - 21.77 y -90 Th Thorium 229 2.5 - 0.40 430 1.5 - - 7.93e3 y -91 Pa Protactinium 231 1.5 100 3.21 -172 12.0 - - 3.25e4 y +89 Ac Actinium 227 1.5 - 3.5 170.0 13 - - 21.77 y +90 Th Thorium 229 2.5 - 0.40 311.0 1.5 - - 7.93e3 y +91 Pa Protactinium 231 1.5 100 3.21 -172.0 12.0 - - 3.25e4 y 92 U Uranium 235 3.5 0.7200 -0.52 493.6 1.841400 UF6 C6D6, φ = 10% 7.03e8 y 93 Np Neptunium 237 2.5 - 6.01 388.6 22.5 - - 2.14e6 y 94 Pu Plutonium 239 0.5 - 0.974 0 3.63 - - 2.410e4 y -95 Am Amercium 243 2.5 - 1.54 421 5.76 - - 7.37e3 y +95 Am Amercium 243 2.5 - 1.54 420.0 5.76 - - 7.37e3 y 96 Cm Curium 247 4.5 - 0.20 - 0.75 - - 1.56e7 y 97 Bk Berkelium - - - - - - - - - 98 Cf Californium - - - - - - - - - From 84a5543bacfff60c6819b4e14a8b45febd19858a Mon Sep 17 00:00:00 2001 From: Julien TREBOSC Date: Tue, 5 Jul 2022 16:25:23 +0200 Subject: [PATCH 11/23] fitting.py : managing checkButtons for disabled parameters disabling LorentzST if checkButton Satellites not checked update global checkBoxes for disabled parameters (LorentzST and Cq0/eta0 in Czjzek model) The addMultiLabel function is modified with respect to placement. It is now based on MULTINAMES_ORDER dictionary which is initialized from MULTINAMES order. Its num parameter is dropped. --- src/fitting.py | 63 ++++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 54 insertions(+), 9 deletions(-) diff --git a/src/fitting.py b/src/fitting.py index 7c47c22..af83a63 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -968,6 +968,10 @@ def __init__(self, parent, rootwindow, isMain=True): self.isMain = isMain # display fitting buttons self.ticks = {key: [] for key in self.SINGLENAMES + self.MULTINAMES} self.entries = {key: [] for key in self.SINGLENAMES + self.MULTINAMES + self.EXTRANAMES} + + # sets a default position of MULTINAMES according to their position in definition list + self.MULTINAMES_ORDER = {self.MULTINAMES[i]:i for i in range(len(self.MULTINAMES))} + tmp = np.array(self.parent.data.shape(), dtype=int) tmp = np.delete(tmp, self.parent.axes) self.fitParamList = np.zeros(tmp, dtype=object) @@ -1152,7 +1156,7 @@ def addMultiLabel(self, name, text, num, tooltip=""): text : str The text on the label. num : int - The column to place the label widget. + The position where to place the checkBox/label widgets [0 to ...]. tootip : str A description of the parameter to be shown as tooltip. @@ -1163,13 +1167,14 @@ def addMultiLabel(self, name, text, num, tooltip=""): QLabel The label. """ + num = self.MULTINAMES_ORDER[name] tick = QtWidgets.QCheckBox('') tick.setChecked(self.DEFAULTS[name][1]) tick.stateChanged.connect(lambda state, self=self: self.changeAllTicks(state, name)) - self.frame3.addWidget(tick, 1, num) + self.frame3.addWidget(tick, 1, 2*num+1) # 1st widget is color widget label = wc.QLabel(text) label.setToolTip(tooltip) - self.frame3.addWidget(label, 1, num + 1) + self.frame3.addWidget(label, 1, 2*num+2) return tick, label def changeAllTicks(self, state, name): @@ -1932,7 +1937,30 @@ def genMask(self): if removeLimits['invert']: mask = np.abs(mask-1.0) return mask - + def update_LorentzST_state(self): + """ disable/enable LorentzST entries and checkboxes if exist. + """ + if 'LorentzST' in self.MULTINAMES: + # OK there should be LorentzST entry + if 'satBool' in self.entries.keys(): + satBool = self.entries['satBool'][-1].isChecked() + if satBool : + #update the column labels and global check button + CB = self.frame3.layout().itemAt(2*self.MULTINAMES_ORDER['LorentzST']+1).widget() + CB.setEnabled(True) + #update the sites widgets + for site in range(self.FITNUM): + self.entries['LorentzST'][site].setEnabled(True) + self.ticks['LorentzST'][site].setEnabled(True) + else: + #update the column labels and global check button + CB = self.frame3.layout().itemAt(2*self.MULTINAMES_ORDER['LorentzST']+1).widget() + CB.setEnabled(False) + CB.setChecked(True) + for site in range(self.FITNUM): + self.entries['LorentzST'][site].setEnabled(False) + self.ticks['LorentzST'][site].setChecked(True) + self.ticks['LorentzST'][site].setEnabled(False) ############################################################################## @@ -3172,6 +3200,8 @@ def __init__(self, parent, rootwindow, isMain=True): self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) self.reset() + self.entries['satBool'][-1].stateChanged.connect(self.update_LorentzST_state) + self.update_LorentzST_state() def MASChange(self, MAStype): """ @@ -3454,6 +3484,8 @@ def __init__(self, parent, rootwindow, isMain=True): self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) self.reset() + self.entries['satBool'][-1].stateChanged.connect(self.update_LorentzST_state) + self.update_LorentzST_state() def MASChange(self, MAStype): """ @@ -3989,6 +4021,7 @@ def generate(self, *args): self.father.angle = self.angleEntry.text() self.father.numssb = self.numssbEntry.value() self.father.satBool = self.satBoolEntry.isChecked() + # satBool else: self.father.I = self.Ientry.currentIndex() + 1.5 inp = safeEval(self.cqmax.text(), Type='FI') @@ -4193,19 +4226,31 @@ def changeType(self, index): Czjzek fitting type (0=regular, 1=extended). """ if index == 0: + #update the column labels and global check button + CB = self.frame3.layout().itemAt(2*self.MULTINAMES_ORDER['Cq0']+1).widget() + CB.setEnabled(False) + CB.setChecked(True) + CB = self.frame3.layout().itemAt(2*self.MULTINAMES_ORDER['eta0']+1).widget() + CB.setEnabled(False) + CB.setChecked(True) for i in range(self.FITNUM): self.entries["Cq0"][i].setEnabled(False) - self.entries['eta0'][i].setEnabled(False) + self.entries["eta0"][i].setEnabled(False) self.ticks["Cq0"][i].setChecked(True) - self.ticks['eta0'][i].setChecked(True) + self.ticks["eta0"][i].setChecked(True) self.ticks["Cq0"][i].setEnabled(False) - self.ticks['eta0'][i].setEnabled(False) + self.ticks["eta0"][i].setEnabled(False) elif index == 1: + #update the column labels and global check button + CB = self.frame3.layout().itemAt(2*self.MULTINAMES_ORDER['Cq0']+1).widget() + CB.setEnabled(True) + CB = self.frame3.layout().itemAt(2*self.MULTINAMES_ORDER['eta0']+1).widget() + CB.setEnabled(True) for i in range(self.FITNUM): self.entries["Cq0"][i].setEnabled(True) - self.entries['eta0'][i].setEnabled(True) + self.entries["eta0"][i].setEnabled(True) self.ticks["Cq0"][i].setEnabled(True) - self.ticks['eta0'][i].setEnabled(True) + self.ticks["eta0"][i].setEnabled(True) def createCzjzekPrefWindow(self, *args): CzjzekPrefWindow(self) From 98d74067def6ff24061de257e8d9840d3c031c66 Mon Sep 17 00:00:00 2001 From: Julien TREBOSC Date: Tue, 12 Jul 2022 08:38:37 +0200 Subject: [PATCH 12/23] fitting.py: code factorization in AbstractParamFrame 1) MULTINAMES parameters appearance order is now defined in MULTINAMES_ORDER. The order is currently done according to MULTINAMES array order but it could now be tailored in a preference setting. 2) addMultiLabel is updated as it does not need the num argument 3)creation of ticks and entries of MULTINAMES is now factorized in populates_MULTINAMES_sites function in AbstractParamFrame --- src/fitting.py | 289 ++++++++++++++++++------------------------------- 1 file changed, 104 insertions(+), 185 deletions(-) diff --git a/src/fitting.py b/src/fitting.py index af83a63..381864d 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -1145,7 +1145,7 @@ def setRMSD(self, val=None): self.rmsdEdit.setText(('%#.' + str(self.rootwindow.tabWindow.PRECIS) + 'g') % val) self.rmsdEdit.setCursorPosition(0) - def addMultiLabel(self, name, text, num, tooltip=""): + def addMultiLabel(self, name, text, tooltip=""): """ Creates a label for a parameter with multiple sites and adds it to frame3. @@ -1155,8 +1155,6 @@ def addMultiLabel(self, name, text, num, tooltip=""): Name of the parameter. text : str The text on the label. - num : int - The position where to place the checkBox/label widgets [0 to ...]. tootip : str A description of the parameter to be shown as tooltip. @@ -1962,6 +1960,21 @@ def update_LorentzST_state(self): self.ticks['LorentzST'][site].setChecked(True) self.ticks['LorentzST'][site].setEnabled(False) + def populates_MULTINAMES_sites(self): + """ Add the QTextEdit and QCheckBox widgets to frame3 grid for each site + """ + for i in range(self.FITNUM): + colorbar = QtWidgets.QWidget() + colorbar.setMaximumWidth(5) + colorbar.setMinimumWidth(5) + colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") + self.frame3.addWidget(colorbar, i + 2, 0) + for name in self.MULTINAMES: + self.ticks[name].append(QtWidgets.QCheckBox('')) + self.frame3.addWidget(self.ticks[name][i], i + 2, 2 * self.MULTINAMES_ORDER[name] + 1) + self.entries[name].append(wc.FitQLineEdit(self, name, '')) + self.frame3.addWidget(self.entries[name][i], i + 2, 2 * self.MULTINAMES_ORDER[name] + 2) + ############################################################################## def lstSqrs(dataList, maskList, *args): @@ -2326,25 +2339,17 @@ def __init__(self, parent, rootwindow, isMain=True): self.numExp.addItems([str(x + 1) for x in range(self.FITNUM)]) self.numExp.currentIndexChanged.connect(self.changeNum) self.frame3.addWidget(self.numExp, 0, 0, 1, 2) - self.addMultiLabel("Coefficient", "Coefficient:", 1) - self.addMultiLabel("T", "T [s]:", 3) + self.addMultiLabel("Coefficient", "Coefficient:") + self.addMultiLabel("T", "T [s]:") self.xlog = QtWidgets.QCheckBox('x-log') self.xlog.stateChanged.connect(self.setLog) self.optframe.addWidget(self.xlog, 0, 0, QtCore.Qt.AlignTop) self.ylog = QtWidgets.QCheckBox('y-log') self.ylog.stateChanged.connect(self.setLog) self.optframe.addWidget(self.ylog, 1, 0, QtCore.Qt.AlignTop) - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j], ('%#.' + str(self.rootwindow.tabWindow.PRECIS) + 'g') % self.fitParamList[locList][self.MULTINAMES[j]][i][0])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.populates_MULTINAMES_sites() + # WARNING entries line is different in populates_MULTINAMES_sites (what is the need) + #self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j], ('%#.' + str(self.rootwindow.tabWindow.PRECIS) + 'g') % self.fitParamList[locList][self.MULTINAMES[j]][i][0])) self.reset() def reset(self): @@ -2450,8 +2455,8 @@ def __init__(self, parent, rootwindow, isMain=True): self.numExp.addItems([str(x + 1) for x in range(self.FITNUM)]) self.numExp.currentIndexChanged.connect(self.changeNum) self.frame3.addWidget(self.numExp, 0, 0, 1, 2) - self.addMultiLabel('Coefficient', "Coefficient:", 1) - self.addMultiLabel('D', "D [m^2/s]:", 3) + self.addMultiLabel('Coefficient', "Coefficient:") + self.addMultiLabel('D', "D [m^2/s]:") self.frame3.setColumnStretch(20, 1) self.frame3.setAlignment(QtCore.Qt.AlignTop) self.xlog = QtWidgets.QCheckBox('x-log') @@ -2460,17 +2465,7 @@ def __init__(self, parent, rootwindow, isMain=True): self.ylog = QtWidgets.QCheckBox('y-log') self.ylog.stateChanged.connect(self.setLog) self.optframe.addWidget(self.ylog, 1, 0) - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j], '')) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.populates_MULTINAMES_sites() self.reset() def reset(self): @@ -2637,21 +2632,11 @@ def __init__(self, parent, rootwindow, isMain=True): self.numExp.addItems([str(x + 1) for x in range(self.FITNUM)]) self.numExp.currentIndexChanged.connect(self.changeNum) self.frame3.addWidget(self.numExp, 0, 0, 1, 2) - self.addMultiLabel("Position", "Position [" + self.axUnit + "]:", 1) - self.addMultiLabel("Integral", "Integral:", 3) - self.addMultiLabel("Lorentz", "Lorentz [Hz]:", 5) - self.addMultiLabel("Gauss", f"Gauss [{self.axUnit}]:", 7) - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.addMultiLabel("Position", "Position [" + self.axUnit + "]:") + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz [Hz]:") + self.addMultiLabel("Gauss", f"Gauss [{self.axUnit}]:") + self.populates_MULTINAMES_sites() self.reset() def reset(self): @@ -2822,56 +2807,46 @@ def __init__(self, parent, rootwindow, isMain=True): else: axUnit = ['Hz', 'kHz', 'MHz'][self.parent.getAxType()] # Labels - self.addMultiLabel("Definition1", "", 1) - self.addMultiLabel("Definition2", "", 3) - self.addMultiLabel("Definition3", "", 5) + self.addMultiLabel("Definition1", "") + self.addMultiLabel("Definition2", "") + self.addMultiLabel("Definition3", "") self.label11 = wc.QLabel(u'δ' + '11 [' + axUnit + '] :') self.label22 = wc.QLabel(u'δ' + '22 [' + axUnit + '] :') self.label33 = wc.QLabel(u'δ' + '33 [' + axUnit + '] :') - self.frame3.addWidget(self.label11, 1, 2) - self.frame3.addWidget(self.label22, 1, 4) - self.frame3.addWidget(self.label33, 1, 6) + self.frame3.addWidget(self.label11, 1, 2*self.MULTINAMES_ORDER['Definition1']+2) + self.frame3.addWidget(self.label22, 1, 2*self.MULTINAMES_ORDER['Definition2']+2) + self.frame3.addWidget(self.label33, 1, 2*self.MULTINAMES_ORDER['Definition3']+2) self.labelxx = wc.QLabel(u'δ' + 'xx [' + axUnit + '] :') self.labelyy = wc.QLabel(u'δ' + 'yy [' + axUnit + '] :') self.labelzz = wc.QLabel(u'δ' + 'zz [' + axUnit + '] :') self.labelxx.hide() self.labelyy.hide() self.labelzz.hide() - self.frame3.addWidget(self.labelxx, 1, 2) - self.frame3.addWidget(self.labelyy, 1, 4) - self.frame3.addWidget(self.labelzz, 1, 6) + self.frame3.addWidget(self.labelxx, 1, 2*self.MULTINAMES_ORDER['Definition1']+2) + self.frame3.addWidget(self.labelyy, 1, 2*self.MULTINAMES_ORDER['Definition2']+2) + self.frame3.addWidget(self.labelzz, 1, 2*self.MULTINAMES_ORDER['Definition3']+2) self.labeliso = wc.QLabel(u'δ' + 'iso [' + axUnit + '] :') self.labelaniso = wc.QLabel(u'δ' + 'aniso [' + axUnit + '] :') self.labeleta = wc.QLabel(u'η:') self.labeliso.hide() self.labelaniso.hide() self.labeleta.hide() - self.frame3.addWidget(self.labeliso, 1, 2) - self.frame3.addWidget(self.labelaniso, 1, 4) - self.frame3.addWidget(self.labeleta, 1, 6) + self.frame3.addWidget(self.labeliso, 1, 2*self.MULTINAMES_ORDER['Definition1']+2) + self.frame3.addWidget(self.labelaniso, 1, 2*self.MULTINAMES_ORDER['Definition2']+2) + self.frame3.addWidget(self.labeleta, 1, 2*self.MULTINAMES_ORDER['Definition3']+2) self.labeliso2 = wc.QLabel(u'δ' + 'iso [' + axUnit + '] :') self.labelspan = wc.QLabel(u'Ω [' + axUnit + '] :') self.labelskew = wc.QLabel(u'κ:') self.labeliso2.hide() self.labelspan.hide() self.labelskew.hide() - self.frame3.addWidget(self.labeliso2, 1, 2) - self.frame3.addWidget(self.labelspan, 1, 4) - self.frame3.addWidget(self.labelskew, 1, 6) - self.addMultiLabel("Integral", "Integral:", 7) - self.addMultiLabel("Lorentz", "Lorentz [Hz]:", 9, "Lorentzian broadening (transverse relaxation)") - self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", 11, "Gaussian broadening (FWHM of chemical shift distribution)") - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.frame3.addWidget(self.labeliso2, 1, 2*self.MULTINAMES_ORDER['Definition1']+2) + self.frame3.addWidget(self.labelspan, 1, 2*self.MULTINAMES_ORDER['Definition2']+2) + self.frame3.addWidget(self.labelskew, 1, 2*self.MULTINAMES_ORDER['Definition3']+2) + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz [Hz]:", "Lorentzian broadening (transverse relaxation)") + self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", "Gaussian broadening (FWHM of chemical shift distribution)") + self.populates_MULTINAMES_sites() self.reset() def MASChange(self, MAStype): @@ -3181,24 +3156,14 @@ def __init__(self, parent, rootwindow, isMain=True): else: axUnit = ['Hz', 'kHz', 'MHz'][self.parent.getAxType()] # Labels - self.addMultiLabel("Position", u"Position [" + axUnit + "]:", 1, "Isotropic chemical shift") - self.addMultiLabel("Cq", u"CQ [MHz]:", 3, "Quadrupolar anisotopy") - self.addMultiLabel("eta", u"η:", 5, "Quadrupolar asymmetry (0-1)") - self.addMultiLabel("Integral", "Integral:", 7) - self.addMultiLabel("Lorentz", "Lorentz [Hz]:", 9, "Lorentzian broadening of central transition (transverse relaxation rate)") - self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", 11, "Gaussian broadening (FWHM of chemical shift distribution)") - self.addMultiLabel("LorentzST", "ST Lorentz [Hz]:", 13, "Lorentzian broadening of satellite transition(transverse relaxation rate)") - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.addMultiLabel("Position", u"Position [" + axUnit + "]:", "Isotropic chemical shift") + self.addMultiLabel("Cq", u"CQ [MHz]:", "Quadrupolar anisotopy") + self.addMultiLabel("eta", u"η:", "Quadrupolar asymmetry (0-1)") + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz [Hz]:", "Lorentzian broadening of central transition (transverse relaxation rate)") + self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", "Gaussian broadening (FWHM of chemical shift distribution)") + self.addMultiLabel("LorentzST", "ST Lorentz [Hz]:", "Lorentzian broadening of satellite transition(transverse relaxation rate)") + self.populates_MULTINAMES_sites() self.reset() self.entries['satBool'][-1].stateChanged.connect(self.update_LorentzST_state) self.update_LorentzST_state() @@ -3427,9 +3392,9 @@ def __init__(self, parent, rootwindow, isMain=True): else: axUnit = ['Hz', 'kHz', 'MHz'][self.parent.getAxType()] # Labels - self.addMultiLabel("Definition1", "", 1, "CSA tensor discontinuity 1") - self.addMultiLabel("Definition2", "", 3, "CSA tensor discontinuity 2") - self.addMultiLabel("Definition3", "", 5, "CSA tensor discontinuity 3") + self.addMultiLabel("Definition1", "", "CSA tensor discontinuity 1") + self.addMultiLabel("Definition2", "", "CSA tensor discontinuity 2") + self.addMultiLabel("Definition3", "", "CSA tensor discontinuity 3") self.label11 = wc.QLabel(u'δ' + '11 [' + axUnit + '] :') self.label22 = wc.QLabel(u'δ' + '22 [' + axUnit + '] :') self.label33 = wc.QLabel(u'δ' + '33 [' + axUnit + '] :') @@ -3463,26 +3428,16 @@ def __init__(self, parent, rootwindow, isMain=True): self.frame3.addWidget(self.labeliso2, 1, 2) self.frame3.addWidget(self.labelspan, 1, 4) self.frame3.addWidget(self.labelskew, 1, 6) - self.addMultiLabel("Cq", u"CQ [MHz]:", 7, "Quadrupolar anisotropy") - self.addMultiLabel("eta", u"η:", 9, "Quadrupolar asymmetry") - self.addMultiLabel("Alpha", u"α [deg]:", 11, "euler angle defining CSA orientation in Quad Frame") - self.addMultiLabel("Beta", u"β [deg]:", 13, "euler angle defining CSA orientation in Quad Frame") - self.addMultiLabel("Gamma", u"γ [deg]:", 15, "euler angle defining CSA orientation in Quad Frame") - self.addMultiLabel("Integral", "Integral:", 17) - self.addMultiLabel("Lorentz", "Lorentz [Hz]:", 19, "Lorentzian broadening of central transition (transverse relaxation rate)") - self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", 21, "Gaussian broadening (FWHM of chemical shift distribution)") - self.addMultiLabel("LorentzST", "LorentzST [Hz]:", 23, "Lorentzian broadening of satellite transitions (transverse relaxation rate)") - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.addMultiLabel("Cq", u"CQ [MHz]:", "Quadrupolar anisotropy") + self.addMultiLabel("eta", u"η:", "Quadrupolar asymmetry") + self.addMultiLabel("Alpha", u"α [deg]:", "euler angle defining CSA orientation in Quad Frame") + self.addMultiLabel("Beta", u"β [deg]:", "euler angle defining CSA orientation in Quad Frame") + self.addMultiLabel("Gamma", u"γ [deg]:", "euler angle defining CSA orientation in Quad Frame") + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz [Hz]:", "Lorentzian broadening of central transition (transverse relaxation rate)") + self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", "Gaussian broadening (FWHM of chemical shift distribution)") + self.addMultiLabel("LorentzST", "LorentzST [Hz]:", "Lorentzian broadening of satellite transitions (transverse relaxation rate)") + self.populates_MULTINAMES_sites() self.reset() self.entries['satBool'][-1].stateChanged.connect(self.update_LorentzST_state) self.update_LorentzST_state() @@ -4170,24 +4125,14 @@ def __init__(self, parent, rootwindow, isMain=True): axUnit = 'ppm' else: axUnit = ['Hz', 'kHz', 'MHz'][self.parent.getAxType()] - self.addMultiLabel("Position", "Pos [" + axUnit + "]:", 1, "Isotropic chemical shift") - self.addMultiLabel("Sigma", u"σ [MHz]:", 3, "Quadrupolar anisotropy variance: most probable (average) Cq is 2*σ") - self.addMultiLabel("Cq0", u"CQ0 [MHz]:", 5) - self.addMultiLabel("eta0", u"η0:", 7) - self.addMultiLabel("Integral", "Integral:", 9) - self.addMultiLabel("Lorentz", "Lorentz [Hz]:", 11, "Lorentzian broadening (transverse relaxation rate)") - self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", 13, "Gaussian broadening (FWHM of chemical shift distribution") - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.addMultiLabel("Position", "Pos [" + axUnit + "]:", "Isotropic chemical shift") + self.addMultiLabel("Sigma", u"σ [MHz]:", "Quadrupolar anisotropy variance: most probable (average) Cq is 2*σ") + self.addMultiLabel("Cq0", u"CQ0 [MHz]:") + self.addMultiLabel("eta0", u"η0:") + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz [Hz]:", "Lorentzian broadening (transverse relaxation rate)") + self.addMultiLabel("Gauss", f"Gauss [{axUnit}]:", "Gaussian broadening (FWHM of chemical shift distribution") + self.populates_MULTINAMES_sites() self.reset() def reset(self): @@ -4462,6 +4407,7 @@ def analyseScript(self, inFile): for name in self.MULTINAMES: self.DEFAULTS[name] = [0.0, False] self.MULTINAMES.extend(["Integral", "Lorentz", "Gauss"]) + self.MULTINAMES_ORDER = {self.MULTINAMES[i]:i for i in range(len(self.MULTINAMES))} self.labels = {"Offset": [wc.QLabel("Offset:")], "Multiplier": [wc.QLabel("Multiplier:")]} self.ticks = {"Offset": [], "Multiplier": []} self.entries = {"Offset": [], "Multiplier": []} @@ -4477,14 +4423,10 @@ def analyseScript(self, inFile): self.frame2.addWidget(self.entries["Multiplier"][-1], 4, 1) for i in range(len(self.MULTINAMES)): name = self.MULTINAMES[i] - self.labels[name] = self.addMultiLabel(name, name, 2*i+2) + self.labels[name] = self.addMultiLabel(name, name) self.ticks[name] = [] self.entries[name] = [] - for j in range(self.FITNUM): - self.ticks[name].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[name][j], 2+j, 2*i+2) - self.entries[name].append(wc.FitQLineEdit(self, name)) - self.frame3.addWidget(self.entries[name][j], 2+j, 2*i+3) + self.populates_MULTINAMES_sites() self.reset() def extraParamToFile(self): @@ -4611,19 +4553,16 @@ def functionInputSetup(self): self.MULTINAMES = [e[1:-1] for e in matches] for name in self.MULTINAMES: self.DEFAULTS[name] = [0.0, False] + self.MULTINAMES_ORDER = {self.MULTINAMES[i]:i for i in range(len(self.MULTINAMES))} self.labels = {} self.ticks = {} self.entries = {} for i in range(len(self.MULTINAMES)): name = self.MULTINAMES[i] - self.labels[name] = self.addMultiLabel(name, name, 2*i) + self.labels[name] = self.addMultiLabel(name, name) self.ticks[name] = [] self.entries[name] = [] - for j in range(self.FITNUM): - self.ticks[name].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[name][j], 2+j, 2*i) - self.entries[name].append(wc.FitQLineEdit(self, name)) - self.frame3.addWidget(self.entries[name][j], 2+j, 2*i+1) + self.populates_MULTINAMES_sites() self.reset() def extraParamToFile(self): @@ -4865,26 +4804,16 @@ def __init__(self, parent, rootwindow, isMain=True): else: axUnit = ['Hz', 'kHz', 'MHz'][self.parent.getAxType()] # Labels - self.addMultiLabel("Position", u"Position [" + axUnit + "]:", 1, "Isotropic chemical shift") - self.addMultiLabel("Gauss", f"σCS [{axUnit}]:", 3, "Gaussian broadening (FWHM of chemical shift distribution)") - self.addMultiLabel("Cq", u"CQ [MHz]:", 5, "Quadrupolar anisotropy") - self.addMultiLabel("eta", u"η:", 7, "Quadrupolar asymmetry") - self.addMultiLabel("Integral", "Integral:", 9) - self.addMultiLabel("Lorentz", "Lorentz 2 [Hz]:", 11, "Lorentzian broadening (transverse relaxation rate) in direct dimension") - self.addMultiLabel("Lorentz1", "Lorentz 1 [Hz]:", 13, "Lorentzian broadening (transverse relaxation rate) in indirect dimension") -# self.addMultiLabel("Gauss2", "Gauss 2 [Hz]:", 15) -# self.addMultiLabel("Gauss1", "Gauss 1 [Hz]:", 17) - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.addMultiLabel("Position", u"Position [" + axUnit + "]:", "Isotropic chemical shift") + self.addMultiLabel("Gauss", f"σCS [{axUnit}]:", "Gaussian broadening (FWHM of chemical shift distribution)") + self.addMultiLabel("Cq", u"CQ [MHz]:", "Quadrupolar anisotropy") + self.addMultiLabel("eta", u"η:", "Quadrupolar asymmetry") + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz 2 [Hz]:", "Lorentzian broadening (transverse relaxation rate) in direct dimension") + self.addMultiLabel("Lorentz1", "Lorentz 1 [Hz]:", "Lorentzian broadening (transverse relaxation rate) in indirect dimension") +# self.addMultiLabel("Gauss2", "Gauss 2 [Hz]:") +# self.addMultiLabel("Gauss1", "Gauss 1 [Hz]:") + self.populates_MULTINAMES_sites() self.reset() def reset(self): @@ -5122,27 +5051,17 @@ def __init__(self, parent, rootwindow, isMain=True): axUnit = 'ppm' else: axUnit = ['Hz', 'kHz', 'MHz'][self.parent.getAxType()] - self.addMultiLabel("Position", "Pos [" + axUnit + "]:", 1, "Isotropic chemical shift") - self.addMultiLabel("Gauss", f"σCS [{axUnit}]:", 3, "Gaussian broadening (FWHM of chemical shift distribution)") - self.addMultiLabel("Sigma", u"σQ [MHz]:", 5, "Quadrupolar anisotropy variance: most probable (average) Cq is 2*σ") - self.addMultiLabel("Cq0", u"CQ0 [MHz]:", 7) - self.addMultiLabel("eta0", u"η0:", 9) - self.addMultiLabel("Integral", "Integral:", 11) - self.addMultiLabel("Lorentz", "Lorentz 2 [Hz]:", 13, "Lorentzian broadening (transverse relaxation rate) in direct dimension") - self.addMultiLabel("Lorentz1", "Lorentz 1 [Hz]:", 15, "Lorentzian broadening (transverse relaxation rate) in indirect dimension") -# self.addMultiLabel("Gauss2", "Gauss 2 [Hz]:", 17) -# self.addMultiLabel("Gauss1", "Gauss 1 [Hz]:", 19) - for i in range(self.FITNUM): - colorbar = QtWidgets.QWidget() - colorbar.setMaximumWidth(5) - colorbar.setMinimumWidth(5) - colorbar.setStyleSheet(f"QWidget {{ background-color : {self.fit_color_list[i%len(self.fit_color_list)]};}}") - self.frame3.addWidget(colorbar, i + 2, 0) - for j in range(len(self.MULTINAMES)): - self.ticks[self.MULTINAMES[j]].append(QtWidgets.QCheckBox('')) - self.frame3.addWidget(self.ticks[self.MULTINAMES[j]][i], i + 2, 2 * j + 1) - self.entries[self.MULTINAMES[j]].append(wc.FitQLineEdit(self, self.MULTINAMES[j])) - self.frame3.addWidget(self.entries[self.MULTINAMES[j]][i], i + 2, 2 * j + 2) + self.addMultiLabel("Position", "Pos [" + axUnit + "]:", "Isotropic chemical shift") + self.addMultiLabel("Gauss", f"σCS [{axUnit}]:", "Gaussian broadening (FWHM of chemical shift distribution)") + self.addMultiLabel("Sigma", u"σQ [MHz]:", "Quadrupolar anisotropy variance: most probable (average) Cq is 2*σ") + self.addMultiLabel("Cq0", u"CQ0 [MHz]:") + self.addMultiLabel("eta0", u"η0:") + self.addMultiLabel("Integral", "Integral:") + self.addMultiLabel("Lorentz", "Lorentz 2 [Hz]:", "Lorentzian broadening (transverse relaxation rate) in direct dimension") + self.addMultiLabel("Lorentz1", "Lorentz 1 [Hz]:", "Lorentzian broadening (transverse relaxation rate) in indirect dimension") +# self.addMultiLabel("Gauss2", "Gauss 2 [Hz]:") +# self.addMultiLabel("Gauss1", "Gauss 1 [Hz]:") + self.populates_MULTINAMES_sites() self.reset() def reset(self): From bf86b49e697464bed6a8c72bee18115549fb01d7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Henrik=20Bradtm=C3=BCller?= <67208403+hbrmn@users.noreply.github.com> Date: Mon, 18 Jul 2022 20:06:14 -0300 Subject: [PATCH 13/23] More robust average and peak PQ/CQ --- src/fitting.py | 27 ++++++++++++++++++--------- 1 file changed, 18 insertions(+), 9 deletions(-) diff --git a/src/fitting.py b/src/fitting.py index 1236360..c6a527f 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -3897,16 +3897,25 @@ def plotDist(self): self.czjzek = Czjzek.czjzekIntensities(sigma, d, cq.flatten(), eta.flatten(), cq0, eta0) self.czjzek = self.czjzek.reshape(etasteps, cqsteps) - # Calculate peak CQ values (DMFit Approach) or average SOQE values - cgCQs = cq[0, np.argmax(self.czjzek, axis=1)] - cgSOQES = cgCQs[1:] * np.sqrt(1 + eta[1:,0]/3) - - indices = np.where(self.czjzek == np.max(self.czjzek)) - peakCQ = float(cq[indices[0], indices[1]]) - avgSOQE = np.average(cgSOQES) + # Calculate average and peak CQ and PQ values + # peak CQ is obtained from DMFit + PQs = cq * np.sqrt(1 + eta/3) + PQavg = np.average(PQs, None, self.czjzek) + CQavg = np.average(cq, None, self.czjzek) + indices = np.unravel_index(self.czjzek.argmax(), self.czjzek.shape) + peakCQ = float(cq[indices]) + peakPQ = float(PQs[indices]) + self.ax.contour(cq.transpose(), eta.transpose(), self.czjzek.transpose(), 15) - self.ax.text(0, 1.05, '$\overline{P_Q}$ = ' + str(np.round(avgSOQE, decimals=3)) - + ' MHz' + ' - $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + ' MHz') + self.ax.text(0, 1.075, '$\overline{P_Q}$ = ' + str(np.round(PQavg, decimals=3)) + + ' MHz' + ' - $P_{Q,peak}$ = ' + str(np.round(peakPQ, decimals=3)) + + ' MHz', size = 9) + self.ax.text(0, 1.025, '$\overline{C_Q}$ = ' + str(np.round(CQavg, decimals=3)) + + ' MHz' + ' - $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + + ' MHz', color='b', size = 9) + self.ax.scatter(peakCQ, eta[indices], color='w', edgecolor = 'b') + self.ax.text(peakCQ * 0.92, eta[indices] * 0.95, '$C_{Q,peak}$', color='b', size = 8) + self.ax.set_xlabel(u"C$_Q$ [MHz]") self.ax.set_ylabel(u"η") self.canvas.draw() From a27e0a93fef9d37fa6fe021a0f3cc3d16ebabdee Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Fri, 22 Jul 2022 09:09:50 +0200 Subject: [PATCH 14/23] Czjzek avg Cq/Pq: some visual improvements. --- src/fitting.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/fitting.py b/src/fitting.py index 35de4de..e227b60 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -3895,10 +3895,10 @@ def plotDist(self): self.ax.contour(cq.transpose(), eta.transpose(), self.czjzek.transpose(), 15) self.ax.text(0, 1.075, '$\overline{P_Q}$ = ' + str(np.round(PQavg, decimals=3)) - + ' MHz' + ' - $P_{Q,peak}$ = ' + str(np.round(peakPQ, decimals=3)) + + ' MHz' + ' $P_{Q,peak}$ = ' + str(np.round(peakPQ, decimals=3)) + ' MHz', size = 9) self.ax.text(0, 1.025, '$\overline{C_Q}$ = ' + str(np.round(CQavg, decimals=3)) - + ' MHz' + ' - $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + + ' MHz' + ' $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + ' MHz', color='b', size = 9) self.ax.scatter(peakCQ, eta[indices], color='w', edgecolor = 'b') self.ax.text(peakCQ * 0.92, eta[indices] * 0.95, '$C_{Q,peak}$', color='b', size = 8) From 19ec21d28c7ad599c35361f4f6b8718853603def Mon Sep 17 00:00:00 2001 From: Julien TREBOSC Date: Sat, 23 Jul 2022 16:53:06 +0200 Subject: [PATCH 15/23] display PQ or CQ in Czjzek distribution plot --- src/fitting.py | 27 ++++++++++++++++++++------- 1 file changed, 20 insertions(+), 7 deletions(-) diff --git a/src/fitting.py b/src/fitting.py index e227b60..5de679c 100644 --- a/src/fitting.py +++ b/src/fitting.py @@ -3778,6 +3778,10 @@ def __init__(self, parent, mqmas=False): self.saveButton = QtWidgets.QPushButton("Save", parent=self) self.saveButton.clicked.connect(self.saveDist) grid.addWidget(self.saveButton, 14, 5) + self.pqCheckBox = QtWidgets.QCheckBox('Plot PQ') + self.pqCheckBox.toggled.connect(self.plotDist) + grid.addWidget(self.pqCheckBox, 14, 6) + grid.addWidget(wc.QLabel("Site:"), 14, 2) self.site = QtWidgets.QSpinBox() self.site.setMinimum(1) @@ -3892,19 +3896,28 @@ def plotDist(self): indices = np.unravel_index(self.czjzek.argmax(), self.czjzek.shape) peakCQ = float(cq[indices]) peakPQ = float(PQs[indices]) - - self.ax.contour(cq.transpose(), eta.transpose(), self.czjzek.transpose(), 15) + if self.pqCheckBox.isChecked(): + self.ax.contour(PQs.transpose(), eta.transpose(), self.czjzek.transpose(), 15) + self.ax.set_xlabel(u"P$_Q$ [MHz]") + self.ax.scatter(peakPQ, eta[indices], color='w', edgecolor = 'k') + self.ax.text(peakPQ * 0.92, eta[indices] * 0.95, '$P_{Q,peak}$', color='k', size = 8) + self.ax.axvline(x=PQavg, color='k') + self.ax.text(PQavg * 1.025, 0.5, '$\overline{P_Q}$', color='k', size = 8) + else: + self.ax.contour(cqArray, etaArray, self.czjzek, 15) + self.ax.set_xlabel(u"C$_Q$ [MHz]") + self.ax.scatter(peakCQ, eta[indices], color='w', edgecolor = 'b') + self.ax.text(peakCQ * 0.92, eta[indices] * 0.95, '$C_{Q,peak}$', color='b', size = 8) + self.ax.axvline(x=CQavg, color='b') + self.ax.text(CQavg * 1.025, 0.5, '$\overline{C_Q}$', color='b', size = 8) + self.ax.text(0, 1.075, '$\overline{P_Q}$ = ' + str(np.round(PQavg, decimals=3)) + ' MHz' + ' $P_{Q,peak}$ = ' + str(np.round(peakPQ, decimals=3)) - + ' MHz', size = 9) + + ' MHz', color='k', size = 9) self.ax.text(0, 1.025, '$\overline{C_Q}$ = ' + str(np.round(CQavg, decimals=3)) + ' MHz' + ' $C_{Q,peak}$ = ' + str(np.round(peakCQ, decimals=3)) + ' MHz', color='b', size = 9) - self.ax.scatter(peakCQ, eta[indices], color='w', edgecolor = 'b') - self.ax.text(peakCQ * 0.92, eta[indices] * 0.95, '$C_{Q,peak}$', color='b', size = 8) - self.ax.set_xlabel(u"C$_Q$ [MHz]") - self.ax.set_ylabel(u"η") self.canvas.draw() def saveDist(self): From ebbb1831f123197afaf9a2cf019f6ff7312ccc91 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sat, 17 Sep 2022 09:42:51 +0200 Subject: [PATCH 16/23] Dipolar tool: make spin values combo box. TODO: hide parameters in case they have no value. --- src/ssNake.py | 48 +++++++++++++++++++++++++++--------------------- 1 file changed, 27 insertions(+), 21 deletions(-) diff --git a/src/ssNake.py b/src/ssNake.py index ab10b43..0205f34 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -7579,6 +7579,8 @@ class dipolarDistanceWindow(wc.ToolWindow): NAME = "Dipolar Distance Calculation" RESIZABLE = True MENUDISABLE = False + Ioptions = ['1/2','1', '3/2', '2', '5/2', '3', '7/2', '4', '9/2', '5', '6', '7'] + Ivalues = [0.5, 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5, 5.0, 6.0, 7.0] def __init__(self, parent): super(dipolarDistanceWindow, self).__init__(parent) @@ -7606,9 +7608,10 @@ def __init__(self, parent): self.comFrame.addWidget(self.gamma1, 2, 0) spin1label = wc.QLabel(u'I1:') self.comFrame.addWidget(spin1label, 3, 0) - self.spin1 = wc.QLineEdit("0") - self.spin1.setMinimumWidth(100) - self.spin1.textEdited.connect(self.gamma1Changed) + + self.spin1 = QtWidgets.QComboBox() + self.spin1.addItems(self.Ioptions) + self.spin1.currentIndexChanged.connect(self.gamma1Changed) self.comFrame.addWidget(self.spin1, 4, 0) gamma2label = wc.QLabel(u'γ2 [107 rad/s/T]:') self.comFrame.addWidget(gamma2label, 0, 1) @@ -7618,9 +7621,9 @@ def __init__(self, parent): self.comFrame.addWidget(self.gamma2, 2, 1) spin2label = wc.QLabel(u'I2:') self.comFrame.addWidget(spin2label, 3, 1) - self.spin2 = wc.QLineEdit("0") - self.spin2.setMinimumWidth(100) - self.spin2.textEdited.connect(self.gamma2Changed) + self.spin2 = QtWidgets.QComboBox() + self.spin2.addItems(self.Ioptions) + self.spin2.currentIndexChanged.connect(self.gamma2Changed) self.comFrame.addWidget(self.spin2, 4, 1) self.comGroup.setLayout(self.comFrame) #addWidget - fromRow, fromColumn, rowSpan, columnSpan @@ -7705,19 +7708,22 @@ def gamma2Changed(self): def setGamma1(self, index): if index != 0: + self.spin1.setCurrentIndex(self.Ivalues.index(self.spinValues[index])) self.gamma1.setText(str(self.gammaValues[index])) - self.spin1.setText(str(self.spinValues[index])) def setGamma2(self, index): if index != 0: + self.spin2.setCurrentIndex(self.Ivalues.index(self.spinValues[index])) self.gamma2.setText(str(self.gammaValues[index])) - self.spin2.setText(str(self.spinValues[index])) + def Calc(self, Type): try: gamma1 = float(safeEval(self.gamma1.text(), Type='FI')) * 1e7 gamma2 = float(safeEval(self.gamma2.text(), Type='FI')) * 1e7 - spin1 = float(safeEval(self.spin1.text(), Type='FI')) - spin2 = float(safeEval(self.spin2.text(), Type='FI')) + I1 = self.Ivalues[self.spin1.currentIndex()] + I2 = self.Ivalues[self.spin1.currentIndex()] + #spin1 = float(safeEval(self.spin1.text(), Type='FI')) + #spin2 = float(safeEval(self.spin2.text(), Type='FI')) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in gamma values") if Type == 0: # Distance as input @@ -7748,9 +7754,9 @@ def Calc(self, Type): hbar = 1.054573e-34 def wm(m): - return (1/2) * np.sqrt(spin2 * (spin2 + 1) - m * (m + 1)) + return (1/2) * np.sqrt(I2 * (I2 + 1) - m * (m + 1)) - M2_Factor = (2/(9*(2*spin2+1))) * (1 + 4*wm(-1/2)**2 + 4*wm(-1/2)**4 + wm(1/2)**4) + M2_Factor = (2/(9*(2*I2+1))) * (1 + 4*wm(-1/2)**2 + 4*wm(-1/2)**4 + wm(1/2)**4) if Type == 0: if r == 0.0: @@ -7765,11 +7771,11 @@ def wm(m): M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) # factor 4/5 results after powder averaging M2SED /= 1e6 - M2hom = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2hom = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) M2hom /= 1e6 M2het = 0 else: - M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / ((r * 10**-10) **6)) M2het /= 1e6 M2hom = 0 M2SED = 0 @@ -7786,12 +7792,12 @@ def wm(m): if gamma1 == gamma2: M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) M2SED /= 1e6 - M2hom = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2hom = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) M2hom /= 1e6 M2het = 0 #factor 4/5 results after powder averaging else: - M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / ((r * 10**-10) **6)) M2het /= 1e6 M2SED = 0.0 M2hom = 0.0 @@ -7805,7 +7811,7 @@ def wm(m): if gamma1 == gamma2: raise SsnakeException("Choose two different nuclei.") else: - r = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * spin2 * (spin2 + 1) * hbar**2 / (M2het * 10**6)) + r = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / (M2het * 10**6)) r = r**(1/6) r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) @@ -7821,7 +7827,7 @@ def wm(m): M2SED = 0.0 else: if gamma1 == gamma2: - r = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1) * hbar**2 / (M2hom * 10**6)) + r = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1) * hbar**2 / (M2hom * 10**6)) r = r**(1/6) r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) @@ -7847,7 +7853,7 @@ def wm(m): r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 - M2hom = abs((3/5) * 1e-14 * gamma1**4 * spin2 * (spin2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2hom = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) M2hom /= 1e6 M2het = 0 @@ -7870,8 +7876,8 @@ def valueReset(self): # Resets all the boxes to 0 self.M2SED.setText('0.0') self.gamma1.setText('0.0') self.gamma2.setText('0.0') - self.spin1.setText('0.0') - self.spin2.setText('0.0') + self.spin1.setCurrentIndex(0) + self.spin1.setCurrentIndex(0) self.gamma1Drop.setCurrentIndex(0) self.gamma2Drop.setCurrentIndex(0) From 329a6dc86a370c822f40144ae6769cbd4fb649e2 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sat, 17 Sep 2022 13:12:11 +0200 Subject: [PATCH 17/23] Dipolar tool: update interface Now one box for homo/hetro, changing label on settings. Spin envelope only shown when relevant. --- src/ssNake.py | 184 +++++++++++++++++++++++++++----------------------- 1 file changed, 99 insertions(+), 85 deletions(-) diff --git a/src/ssNake.py b/src/ssNake.py index 0205f34..d9c925a 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -7611,7 +7611,7 @@ def __init__(self, parent): self.spin1 = QtWidgets.QComboBox() self.spin1.addItems(self.Ioptions) - self.spin1.currentIndexChanged.connect(self.gamma1Changed) + self.spin1.currentIndexChanged.connect(self.spin1Changed) self.comFrame.addWidget(self.spin1, 4, 0) gamma2label = wc.QLabel(u'γ2 [107 rad/s/T]:') self.comFrame.addWidget(gamma2label, 0, 1) @@ -7623,7 +7623,7 @@ def __init__(self, parent): self.comFrame.addWidget(spin2label, 3, 1) self.spin2 = QtWidgets.QComboBox() self.spin2.addItems(self.Ioptions) - self.spin2.currentIndexChanged.connect(self.gamma2Changed) + self.spin2.currentIndexChanged.connect(self.spin2Changed) self.comFrame.addWidget(self.spin2, 4, 1) self.comGroup.setLayout(self.comFrame) #addWidget - fromRow, fromColumn, rowSpan, columnSpan @@ -7655,36 +7655,38 @@ def __init__(self, parent): self.grid.addWidget(self.dipolarGroup, 7, 0, 2, 2) self.dipolarGroup.setLayout(self.dipolarFrame) # Second-moment group - self.M2Group = QtWidgets.QGroupBox("Second Moments: ") + self.M2Group = QtWidgets.QGroupBox(u"Second Moments [10⁶ rad²/s²]:") self.M2Frame = QtWidgets.QGridLayout() - M2hetGO = QtWidgets.QPushButton("Go") - self.M2Frame.addWidget(M2hetGO, 1, 0) - M2hetGO.clicked.connect(lambda: self.Calc(2)) - M2label1 = wc.QLabel(u'M2 [106 rad2/s2]') - self.M2Frame.addWidget(M2label1, 0, 1) - M2hetlabel = wc.QLabel(u'Heteronuclear') - self.M2Frame.addWidget(M2hetlabel, 0, 0) - self.M2het = wc.QLineEdit("0") - self.M2het.setMinimumWidth(100) - self.M2Frame.addWidget(self.M2het, 1, 1) + self.M2hetGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(self.M2hetGO, 1, 0) + self.M2hetGO.clicked.connect(lambda: self.Calc(2)) + #M2label1 = wc.QLabel(u'M2') + #self.M2Frame.addWidget(M2label1, 0, 1) + self.M2label = wc.QLabel(u'Heteronuclear') + self.M2Frame.addWidget(self.M2label, 0, 0) + self.M2 = wc.QLineEdit("0") + self.M2.setMinimumWidth(100) + self.M2Frame.addWidget(self.M2, 1, 1) + # self.HetroWidgets = [self.M2hetGO,self.M2hetlabel,self.M2het] - M2homGO = QtWidgets.QPushButton("Go") - self.M2Frame.addWidget(M2homGO, 4, 0) - M2homGO.clicked.connect(lambda: self.Calc(3)) - noqplabel = wc.QLabel(u'No quadrupolar interaction') - self.M2Frame.addWidget(noqplabel, 2, 1) - M2homlabel = wc.QLabel(u'Homonuclear') - self.M2Frame.addWidget(M2homlabel, 2, 0) - self.M2hom = wc.QLineEdit("0") - self.M2hom.setMinimumWidth(100) - self.M2Frame.addWidget(self.M2hom, 4, 1) + # self.M2homGO = QtWidgets.QPushButton("Go") + # self.M2Frame.addWidget(self.M2homGO, 4, 0) + # self.M2homGO.clicked.connect(lambda: self.Calc(3)) + # self.noqplabel = wc.QLabel(u'No quadrupolar interaction') + # self.M2Frame.addWidget(self.noqplabel, 2, 1) + # self.M2homlabel = wc.QLabel(u'Homonuclear') + # self.M2Frame.addWidget(self.M2homlabel, 2, 0) + # self.M2hom = wc.QLineEdit("0") + # self.M2hom.setMinimumWidth(100) + # self.M2Frame.addWidget(self.M2hom, 4, 1) + # self.HomoWidgets = [self.M2homGO,self.noqplabel,self.M2homlabel,self.M2hom] - M2SEDGO = QtWidgets.QPushButton("Go") - self.M2Frame.addWidget(M2SEDGO, 6, 0) - M2SEDGO.clicked.connect(lambda: self.Calc(4)) - M2SEDlabel = wc.QLabel(u'Spin Echo Decay Envelope (CQ > 0)') - self.M2Frame.addWidget(M2SEDlabel, 5, 1) + self.M2SEDGO = QtWidgets.QPushButton("Go") + self.M2Frame.addWidget(self.M2SEDGO, 6, 0) + self.M2SEDGO.clicked.connect(lambda: self.Calc(3)) + self.M2SEDlabel = wc.QLeftLabel(u'Spin Echo Decay Envelope (CQ > 0)') + self.M2Frame.addWidget(self.M2SEDlabel, 5, 0,1,2) self.M2SED = wc.QLineEdit("0") self.M2SED.setMinimumWidth(100) self.M2Frame.addWidget(self.M2SED, 6, 1) @@ -7700,28 +7702,66 @@ def __init__(self, parent): self.okButton.clicked.disconnect() self.okButton.clicked.connect(self.valueReset) + self.checkHomoHetro() + + + def checkHomoHetro(self): + gamma1 = float(safeEval(self.gamma1.text(), Type='FI')) * 1e7 + gamma2 = float(safeEval(self.gamma2.text(), Type='FI')) * 1e7 + I1 = self.Ivalues[self.spin1.currentIndex()] + I2 = self.Ivalues[self.spin2.currentIndex()] + if gamma1 == gamma2 and I1 == I2: + self.M2label.setText(u'M₂ Homonuclear') + if I1 > 0.5: + self.M2SEDGO.show() + self.M2SEDlabel.show() + self.M2SED.show() + else: + self.M2SEDGO.hide() + self.M2SEDlabel.hide() + self.M2SED.hide() + else: + self.M2label.setText(u'M₂ Hetronuclear') + self.M2SEDGO.hide() + self.M2SEDlabel.hide() + self.M2SED.hide() + + def spin1Changed(self): + self.gamma1Drop.setCurrentIndex(0) + self.checkHomoHetro() + + def spin2Changed(self): + self.gamma2Drop.setCurrentIndex(0) + self.checkHomoHetro() + def gamma1Changed(self): self.gamma1Drop.setCurrentIndex(0) + self.checkHomoHetro() def gamma2Changed(self): self.gamma2Drop.setCurrentIndex(0) + self.checkHomoHetro() def setGamma1(self, index): if index != 0: self.spin1.setCurrentIndex(self.Ivalues.index(self.spinValues[index])) self.gamma1.setText(str(self.gammaValues[index])) + self.gamma1Drop.setCurrentIndex(index) #Needed to avoid resets by other boxes + self.checkHomoHetro() def setGamma2(self, index): if index != 0: self.spin2.setCurrentIndex(self.Ivalues.index(self.spinValues[index])) self.gamma2.setText(str(self.gammaValues[index])) + self.gamma2Drop.setCurrentIndex(index) #Needed to avoid resets by other boxes + self.checkHomoHetro() def Calc(self, Type): try: gamma1 = float(safeEval(self.gamma1.text(), Type='FI')) * 1e7 gamma2 = float(safeEval(self.gamma2.text(), Type='FI')) * 1e7 I1 = self.Ivalues[self.spin1.currentIndex()] - I2 = self.Ivalues[self.spin1.currentIndex()] + I2 = self.Ivalues[self.spin2.currentIndex()] #spin1 = float(safeEval(self.spin1.text(), Type='FI')) #spin2 = float(safeEval(self.spin2.text(), Type='FI')) except Exception: @@ -7738,15 +7778,11 @@ def Calc(self, Type): raise SsnakeException("Dipolar Distance: Invalid input in D") if Type == 2: # Heteronuclear second-moment as input try: - M2het = abs(float(safeEval(self.M2het.text(), Type='FI'))) - except Exception: - raise SsnakeException("Dipolar Distance: Invalid input in M2") - if Type == 3: # Homonuclear second-moment as input - try: - M2hom = abs(float(safeEval(self.M2hom.text(), Type='FI'))) + M2 = abs(float(safeEval(self.M2.text(), Type='FI'))) except Exception: raise SsnakeException("Dipolar Distance: Invalid input in M2") - if Type == 4: # Homonuclear second-moment from spin echo decay + + if Type == 3: # Homonuclear second-moment from spin echo decay try: M2SED = abs(float(safeEval(self.M2SED.text(), Type='FI'))) except Exception: @@ -7761,8 +7797,7 @@ def wm(m): if Type == 0: if r == 0.0: D = np.inf - M2het = np.inf - M2hom = np.inf + M2 = np.inf M2SED = np.inf else: D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) @@ -7771,20 +7806,18 @@ def wm(m): M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) # factor 4/5 results after powder averaging M2SED /= 1e6 - M2hom = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) - M2hom /= 1e6 - M2het = 0 + M2 = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2 /= 1e6 + else: - M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / ((r * 10**-10) **6)) - M2het /= 1e6 - M2hom = 0 + M2 = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2 /= 1e6 M2SED = 0 if Type == 1: if D == 0.0: r = np.inf - M2het = 0.0 - M2hom = 0.0 + M2 = 0.0 M2SED = 0.0 else: r = 1 / abs(D * 1000 / gamma1 / gamma2 / hbar / 1e-7 * (2 * np.pi))**(1.0/3) @@ -7792,59 +7825,42 @@ def wm(m): if gamma1 == gamma2: M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) M2SED /= 1e6 - M2hom = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) - M2hom /= 1e6 - M2het = 0 + M2 = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2 /= 1e6 #factor 4/5 results after powder averaging + else: - M2het = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / ((r * 10**-10) **6)) - M2het /= 1e6 + M2 = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / ((r * 10**-10) **6)) + M2 /= 1e6 M2SED = 0.0 - M2hom = 0.0 + if Type == 2: - if M2het == 0: + if M2 == 0: r = np.inf D = 0.0 - M2hom = 0.0 - M2SED = 0.0 + M2 = 0.0 else: if gamma1 == gamma2: - raise SsnakeException("Choose two different nuclei.") - else: - r = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / (M2het * 10**6)) + r = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1) * hbar**2 / (M2 * 10**6)) r = r**(1/6) r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 - M2SED = 0.0 - M2hom = 0.0 - - if Type == 3: - if M2hom == 0: - r = np.inf - D = 0.0 - M2het = 0.0 - M2SED = 0.0 - else: - if gamma1 == gamma2: - r = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1) * hbar**2 / (M2hom * 10**6)) + M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) + M2SED /= 1e6 + else: + r = abs((4/15) * 1e-14 * gamma1**2 * gamma2**2 * I2 * (I2 + 1) * hbar**2 / (M2 * 10**6)) r = r**(1/6) r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 - M2SED = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / ((r * 10**-10) **6)) - M2SED /= 1e6 - - M2het = 0.0 - else: - raise SsnakeException("Choose two identical nuclei.") + M2SED = 0.0 - if Type == 4: + if Type == 3: if M2SED == 0: r = np.inf D = 0.0 - M2het = 0.0 - M2hom = 0.0 + M2 = 0.0 else: if gamma1 == gamma2: r = abs(M2_Factor * (4/5) * (9/4) * 1e-14 * gamma1**4 * hbar**2 / (M2SED * 10**6)) @@ -7853,18 +7869,15 @@ def wm(m): r *= 10**10 D = abs(- 1e-7 * gamma1 * gamma2 * hbar / (r * 10**-10) **3 / (2 * np.pi)) D /= 1000 - M2hom = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) - M2hom /= 1e6 - M2het = 0 - + M2 = abs((3/5) * 1e-14 * gamma1**4 * I2 * (I2 + 1)* hbar**2 / ((r * 10**-10) **6)) + M2 /= 1e6 else: raise SsnakeException("Choose two identical nuclei.") # else: self.dipolar.setText('%#.5g' % D) self.distance.setText('%#.5g' % r) - self.M2het.setText('%#.5g' % M2het) - self.M2hom.setText('%#.5g' % M2hom) + self.M2.setText('%#.5g' % M2) self.M2SED.setText('%#.5g' % M2SED) # Implement FWHM of dipolar line as input @@ -7880,6 +7893,7 @@ def valueReset(self): # Resets all the boxes to 0 self.spin1.setCurrentIndex(0) self.gamma1Drop.setCurrentIndex(0) self.gamma2Drop.setCurrentIndex(0) + self.checkHomoHetro() def closeEvent(self, *args): self.deleteLater() From 12d20ab141e2052bbc074d2284af9bc73652a17b Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sat, 17 Sep 2022 13:55:15 +0200 Subject: [PATCH 18/23] Update 'thanks' to include recent collaborators --- src/ssNake.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/ssNake.py b/src/ssNake.py index d9c925a..2c44128 100644 --- a/src/ssNake.py +++ b/src/ssNake.py @@ -7201,7 +7201,9 @@ def __init__(self, parent): '
Qt ' + QtCore.QT_VERSION_STR) self.thanks = QtWidgets.QTextEdit(self) self.thanks.setReadOnly(True) - self.thanks.setHtml('

The ssNake team wishes to thank:

Prof. Arno Kentgens
Koen Tijssen
Ole Brauckmann
Merijn Blaakmeer
Vincent Breukels
Ernst van Eck
Fleur van Zelst
Sander Lambregts
Dr. Andreas Brinkmann') + self.thanks.setHtml('

The ssNake team wishes to thank:

Prof. Arno Kentgens
Koen Tijssen
' + + 'Ole Brauckmann
Merijn Blaakmeer
Vincent Breukels
Ernst van Eck
Fleur van Zelst
' + + 'Sander Lambregts
Dr. Andreas Brinkmann
Julien Trébosc
Henrik Bradtmüller') self.tabs.addTab(self.text, 'Version') self.tabs.addTab(self.thanks, 'Thanks') self.tabs.addTab(self.license, 'License') From 92e5dd4bacbbde1aa55e2c53d1321f663829b648 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sat, 17 Sep 2022 14:43:43 +0200 Subject: [PATCH 19/23] Update changelog --- CHANGELOG.md | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a9647fd..f574ee9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,14 +4,17 @@ Changelog All notable changes to this project will be documented in this file. -## [1.3] - +## [1.4] - ### Added - Export to CSV file option. - Fitting: color boxes added to interface, indicating color per site -- Bruker fid load now up to 8 dimensions +- Bruker fid load now works for up to 8 dimensions - Custom x-axis can be restored after an operation cleared this - Bruker type data from WSolids can now be loaded - Fitting: improved parameter save. +- Dipolar tool: Now also calculates second moments (credits: Henrik Bradtmüller) +- Fitting: Include separate Lorentz value for satellite transitions (credits: Julien Trébosc) +- Fitting: Adds average Pq and peak Cq values to the Czjzek Distribution Plot (credits: Henrik Bradtmüller) ### Removed - Python2 support. - Qt4 support. @@ -20,6 +23,7 @@ All notable changes to this project will be documented in this file. - MQMAS fitting: Now has chemical shift distribution settings instead of Gauss - Colour plat shading set to 'hanning' - Diffusion fit: 2 * pi factor added +- NMR table: update quadrupolar moment to latest values. ### Fixed - Diagonal projection in 2D plot with a small SW in the indirect dim - A bug occurring when switching between 1/2D plots for high dimensional data From 48b43eeea689fabfdf3cd9e1d85a473bc69e6f5c Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sat, 17 Sep 2022 14:49:14 +0200 Subject: [PATCH 20/23] Readme: add link to githib discussions/ --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index ea59ee7..be8c6a7 100644 --- a/README.md +++ b/README.md @@ -83,6 +83,8 @@ Contact For question and suggestions mail to: ssnake@science.ru.nl +Or use the GitHib [discussion forum](https://github.com/smeerten/ssnake/discussions) + License ------- From 7e3a241338305b8b0942f65d9fd8a4ed88e6aa50 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sun, 18 Sep 2022 13:27:41 +0200 Subject: [PATCH 21/23] Fixed typos --- CHANGELOG.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index f574ee9..7270e1e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -21,9 +21,9 @@ All notable changes to this project will be documented in this file. ### Changed - Bruker spectra load: better intensity scaling using NC_proc setting - MQMAS fitting: Now has chemical shift distribution settings instead of Gauss -- Colour plat shading set to 'hanning' +- Colour plot shading set to 'hanning' - Diffusion fit: 2 * pi factor added -- NMR table: update quadrupolar moment to latest values. +- NMR table: update quadrupolar moments to latest values. ### Fixed - Diagonal projection in 2D plot with a small SW in the indirect dim - A bug occurring when switching between 1/2D plots for high dimensional data From c320797ab635a9c120d20a18a63a8f4aed2d44e9 Mon Sep 17 00:00:00 2001 From: Wouter Franssen Date: Sun, 18 Sep 2022 13:29:11 +0200 Subject: [PATCH 22/23] Changelog: add v1.3 release date --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7270e1e..d5588ca 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -28,7 +28,7 @@ All notable changes to this project will be documented in this file. - Diagonal projection in 2D plot with a small SW in the indirect dim - A bug occurring when switching between 1/2D plots for high dimensional data -## [1.3] - +## [1.3] - 2020-10-15 ### Added - Added warning that PyQt4 and python2 support will be dropped soon - Extract part function now has step size From 9a808828e393126716001df7cef68024d321a999 Mon Sep 17 00:00:00 2001 From: bmeerten Date: Sun, 25 Sep 2022 12:13:13 +0200 Subject: [PATCH 23/23] Prepare the release of v1.4 --- CHANGELOG.md | 2 +- DocSrc/Title.tex | 2 +- ReferenceManual.pdf | Bin 515554 -> 515553 bytes Tutorial/Tutorial.pdf | Bin 831210 -> 831209 bytes Tutorial/src/Title.tex | 2 +- src/ssNake.py | 2 +- 6 files changed, 4 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d5588ca..8f2af85 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,7 +4,7 @@ Changelog All notable changes to this project will be documented in this file. -## [1.4] - +## [1.4] - 2022-09-25 ### Added - Export to CSV file option. - Fitting: color boxes added to interface, indicating color per site diff --git a/DocSrc/Title.tex b/DocSrc/Title.tex index 4b093fe..9a7bd22 100755 --- a/DocSrc/Title.tex +++ b/DocSrc/Title.tex @@ -27,7 +27,7 @@ \large Wouter Franssen \& Bas van Meerten 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Email: ssnake@science.ru.nl