pyviblib.gui.dialogs

Dialogs of PyVib2

Classes

BaseDialog

base class for all dialogs

MoleculeWindowSettingsDialog

molecule window

ApplicationSettingsDialog

settings of PyVib2

SaveVibrationsDialog

dialog for saving vibrations

IsotopesDialog

customizing the isotopic composition

ElementIsotopeDialog

select an isotope for an element

SnapshotDialog

making a snapshot of a render widget

DefineGroupsDialog

defining groups in a molecule

AnimationSettingsDialog

dialog for saving animations

AbstractSpectraSettingsDialog

base class for settings of single mol

RamanROADegcircCalcSettingsDialog

Raman/ROA/Degcirc spectra

IRVCDCalcSettingsDialog

IR/VCD/g spectra

MultipleCalcSpectraSettingsDialog

base class for settings of sev. mols

MultipleRamanROADegcircCalcDialog

multiple Raman/ROA/Degcirc spectra

MultipleIRVCDCalcDialog

multiple IR/VCD/g spectra

MultipleExpSpectraSettingsDialog

base class for settings of sev. mols

MultipleRamanROADegcircExpDialog

multiple Raman/ROA/Degcirc exp. spectra

MultipleIRExpDialog

multiple infrared exp. spectra

RamanROADegcircExpSettingsDialog

experimental Raman/ROA/Degcirc spectra

IRExpSettingsDialog

experimental infrared absorption spectra

MixtureSpectraCalcSettingsDialog

mixture of spectra

MixtureRamanROADegcircCalcDialog

mixture of Raman/ROA/Degcirc spectra

MixtureIRVCDCalcDialog

mixture of IR/VCD/g spectra

TwoDCirclesSettingsDialog

settings of a circles canvas

FileInfoDialog

information about a file

QtrfitSummaryDialog

summary of a QTRFIT

DCMSumsSettingsDialog

sums of internuclear distances

VOASimilarityCurvesSettingsDialog

VOA similarity curves

VibLocalizationsSettingsDialog

localizations of vibrations

CumulatedNormalizedVibSumsDialog

cumulated normalized vibrational sums

InvariantsContributionsDialog

contributions of the Raman/ROA invariants to the intensities

Author:Maxim Fedorovsky

class pyviblib.gui.dialogs.BaseDialog(parent, **kw)

Base class for all dialogs.

The _command() protected method is a handler for the button events. Subclasses should override it.

Initializer of the class.

Parameter:parent – parent widget

Accepts the keyword arguments of Pmw.Dialog.

class pyviblib.gui.dialogs.MoleculeWindowSettingsDialog(molWindow)

Settings of a molecule window.

The following read-only property is exposed:

settings

dictionary with the settings

The following public method is exposed:

update_controls()

update the controls of the dialog

Initializer of the class.

Parameter:molWindow – reference to the molecule window

update_controls()

Synchronize the GUI controls with the molecule window.

class pyviblib.gui.dialogs.ApplicationSettingsDialog(mainApp)

Settings of PyVib2.

The following read-only property is exposed:

settings

dictionary with the settings of PyVib2

The following public method is exported:

update_controls()

update the controls of the dialog

Initializer of the class.

Parameter:mainApp – reference to the main window of PyVib2.

update_controls()

Synchronize the GUI controls with the main window of PyVib2.

class pyviblib.gui.dialogs.SaveVibrationsDialog(molWindow, **kw)

Dialog for saving vibrations.

Initializer of the class.

Parameter:molWindow – reference to the molecule window

class pyviblib.gui.dialogs.IsotopesDialog(master, mol, **kw)

Dialog for customizing the isotopic composition of a molecule.

Initializer of the class.

Parameters:

• master – parent widget
• mol – molecule
• ok_command – command for the Ok button callable with two arguments: isotopes data and molecule name
• cancel_command – command for the Cancel button, callable without arguments

class pyviblib.gui.dialogs.ElementIsotopeDialog(master, atomno, atom_index, **kw)

Dialog for selecting an isotope for an element.

Initializer of the class.

Parameters:

• master – parent widget
• atomno – atomic number of the element.
• atom_index – number of the atom in the molecule (one-based)
• ok_command –

  command for the Ok button callable with one argument being a dictionary with the following keys:

  • mass - mass of the element
  • use_for_all- whether to use for all such elements

• cancel_command – command for the Cancel button callable with one argument being the zero-based atom index

class pyviblib.gui.dialogs.SnapshotDialog(master, **kw)

Dialog for making a snapshot of a render widget.

Initializer of the class.

Parameters:

• master – parent widget
• mode – open a file or a directory
• renderWidget – use it instead of ok_command if given
• vtk_resolution – initial value of the vtk resolution
• background – initial value of the render widget background
• ok_command – command for the ok button if renderWidget is supplied, no need to specify this callback
• cancel_command – command for the cancel button

class pyviblib.gui.dialogs.DefineGroupsDialog(master, mol, **kw)

Dialog for defining groups in a molecule.

The following read-only property is exposed:

renderWidget

render widget

Initializer of the class.

Parameters:

• master – parent widget
• mol – molecule
• ok_command – command for the Ok button callable with one argument being a list of groups where atom indices are null-based
• cancel_command – command for the Cancel button callable without arguments
• nmaxgroups – maximal number of groups, if None, there is no limitation

class pyviblib.gui.dialogs.AnimationSettingsDialog(molWindow)

Dialog for saving animations of vibrations.

Initializer of the class.

Parameter:molWindow – reference to the molecule window

class pyviblib.gui.dialogs.AbstractSpectraSettingsDialog(master, names, prefices, **kw)

Abstract class for settings of spectra.

The following read-only property is exposed:

figsize_inches

spectra canvas size

The following functions should be implemented in subclasses:

_get_kw()

get keywords for the ok callback

_is_prefix_invert()

whether to invert y values for a given prefix

The following public methods are exported:

selectpage()

select a tab

:meth`update_controls`

update the controls of the dialog

Initializer of the class.

Parameters:

• master – parent widget
• names – names of the tabs
• prefices – prefices to identify the spectra
• ok_command – callback for the Ok button (default None)
• skip_profile – whether to skip the Profile tab
• add_contributions – whether to add the Contributions tab

selectpage(page)

Select a page in the notebook.

Do nothing if the page does not exist.

Parameter:page – page name

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.RamanROADegcircCalcSettingsDialog(master, **kw)

Settings of Raman/Roa/Degree of circularity spectra.

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button

class pyviblib.gui.dialogs.IRVCDCalcSettingsDialog(master, **kw)

Settings of IR/VCD/g spectra.

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button

class pyviblib.gui.dialogs.MultipleCalcSpectraSettingsDialog(master, nmol, names, prefices, **kw)

Base class for settings of spectra for several molecules.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules
• names – names of the tabs
• prefices – prefices to identify the spectra
• ok_command – callback for the Ok button
• add_profile_export – whether to add the Profile and Export tabs
• labels_mol_groups – list of (molname, number of groups)
• add_lincorr – whether to add linear correction function to the Common tab

update_controls(figs)

Synchronize the GUI controls with a figure.

Parameters:

• figs – figures to synchronize with
• figs – tuple or list

class pyviblib.gui.dialogs.MultipleRamanROADegcircCalcDialog(master, nmol, **kw)

Settings of Raman/Roa/Degree of circularity spectra of several mols.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules.
• ok_command – callback for the Ok button
• add_profile_export – whether to add the Profile and Export tabs
• add_lincorr – whether to add linear correction function to the Common tab
• add_contributions – whether to add the Contributions tab

class pyviblib.gui.dialogs.MultipleIRVCDCalcDialog(master, nmol, **kw)

Settings of IR/VCD/g of circularity spectra of several mols.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules.
• ok_command – callback for the Ok button
• add_profile_export – whether to add the Profile and Export tabs
• add_lincorr – whether to add linear correction function to the Common tab

class pyviblib.gui.dialogs.MultipleExpSpectraSettingsDialog(master, nmol, names, prefices, **kw)

Base class for settings of exp. spectra for several molecules.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules
• names – names of the tabs
• prefices – prefices to identify the spectra
• ok_command – callback for the Ok button
• base_order – for defining the limits of the axes

update_controls(figs)

Synchronize the GUI controls with a figure.

Parameter:figs (tuple or list) – figures to synchronize with

class pyviblib.gui.dialogs.MultipleRamanROADegcircExpDialog(master, nmol, **kw)

Settings of Raman/Roa/Degree of circularity exp. spectra of sev. mols.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules.
• ok_command – callback for the Ok button

class pyviblib.gui.dialogs.MultipleIRExpDialog(master, nmol, **kw)

Settings of infrared absorption exp. spectra of sev. mols.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules
• ok_command – callback for the Ok button

class pyviblib.gui.dialogs.RamanROADegcircExpSettingsDialog(master, **kw)

Settings of experimental Raman/Roa/Degree of circularity spectra.

The following read-only property is exposed:

roa_invert

whether ROA is to be inverted

The following public methods are exported:

update_controls()

update the controls of the dialog

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.IRExpSettingsDialog(master, **kw)

Settings of experimental infrared absorption spectra.

The following public methods are exported:

update_controls()

update the controls of the dialog

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.MixtureSpectraCalcSettingsDialog(master, nmol, names, prefices, **kw)

Abstract class for settings of spectra of a mixture of molecules.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules
• names – names of the tabs
• prefices – prefices to identify the spectra
• ok_command – callback for the Ok button

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.MixtureRamanROADegcircCalcDialog(master, nmol, **kw)

Settings of Raman/ROA/Degree of circularity spectra of a mixture.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules
• ok_command – callback for the Ok button

class pyviblib.gui.dialogs.MixtureIRVCDCalcDialog(master, nmol, **kw)

Settings of IR/VCD/g of circularity spectra of a mixture.

Initializer of the class.

Parameters:

• master – parent widget
• nmol – number of molecules
• ok_command – callback for the Ok button

class pyviblib.gui.dialogs.TwoDCirclesSettingsDialog(master, circles, **kw)

Settings of a circles canvas.

The following public method is exported:

update_controls()

update the controls of the dialog

Initializer of the class.

Parameters:

• master – parent widget
• circles – instance of pyviblib.gui.widgets.TwoDCircles

update_controls()

Synchronize the contents of the dialog with the circles.

class pyviblib.gui.dialogs.FileInfoDialog(master, mol)

Information about a file.

Initializer of the class.

Parameters:

• master – parent widget
• mol – molecule

class pyviblib.gui.dialogs.QtrfitSummaryDialog(master, ans_fit)

Summary of a QTRFIT.

Initializer of the class.

Parameters:

• master – parent widget
• mol – molecule
• parser – parser object

class pyviblib.gui.dialogs.DCMSumsSettingsDialog(master, **kw)

Settings of the sums of internuclear distances.

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.VOASimilarityCurvesSettingsDialog(master, **kw)

Settings of VOA similarity curves.

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button
• ramanroa – True for Raman/ROA, otherwise IR/VCD

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.VibLocalizationsSettingsDialog(master, **kw)

Settings of a figure with localization of vibrations.

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with

class pyviblib.gui.dialogs.CumulatedNormalizedVibSumsDialog(master, **kw)

Settings of a figure with cumulated normalized vibrational sums.

Initializer of the class.

Parameters:

• master – parent widget
• ok_command – callback for the Ok button
• voa – 0 for ROA, 1 for VCD

update_controls(fig)

Synchronize the GUI controls with a figure.

Parameter:fig – figure to synchronize with