def __init__(self,
parentWidget,
title='',
buttonList=[],
alignment=None,
label='',
labelColumn=0,
spanWidth=True,
checkedId=-1,
setAsDefault=False,
isAutoRaise=False,
isCheckable=True):
"""
Appends a PM_ToolButtonGrid widget to the bottom of I{parentWidget},
the Property Manager Group box.
@param parentWidget: The parent group box containing this widget.
@type parentWidget: PM_GroupBox
@param title: The group box title.
@type title: str
@param buttonList: A list of I{button info lists}. There is one button
info list for each button in the grid. The button
info list contains the following items:
1. Button Type - in this case its 'ToolButton'(str),
2. Button Id (int),
3. Button text (str),
4. Button icon path (str),
5. Button tool tip (str),
6. Column (int),
7. Row (int).
@type buttonList: list
@param alignment: The alignment of the toolbutton row in the parent
groupbox. Based on its value,spacer items is added
to the grid layout of the parent groupbox.
@type alignment: str
@param label: The label for the toolbutton row. If present, it is
added to the same grid layout as the rest of the
toolbuttons, in column number E{0}.
@type label: str
@param labelColumn: The column in the parentWidget's grid layout to which
this widget's label will be added. The labelColum
can only be E{0} or E{1}
@type labelColumn: int
@param spanWidth: If True, the widget and its label will span the width
of the group box. Its label will appear directly above
the widget (unless the label is empty) and is left justified.
@type spanWidth: bool (default False)
@param checkedId: Checked button id in the button group. Default value
is -1 that implies no button is checked.
@type checkedId: int
@param setAsDefault: If True, sets the I{checkedId} specified by the
user as the default checked
@type setAsDefault: boolean
"""
self.buttonGroup = QButtonGroup()
self.buttonGroup.setExclusive(True)
self.isAutoRaise = isAutoRaise
self.isCheckable = isCheckable
self.buttonsById = {}
self.buttonsByText = {}
if setAsDefault:
self.setDefaultCheckedId(checkedId)
PM_WidgetGrid.__init__(self, parentWidget, title, buttonList,
alignment, label, labelColumn, spanWidth)
def __init__(self, win):
QDialog.__init__(self, win) # win is parent.
self.setupUi(self)
self.watch_motion_buttongroup = QButtonGroup()
self.watch_motion_buttongroup.setExclusive(True)
for obj in self.watch_motion_groupbox.children():
if isinstance(obj, QAbstractButton):
self.watch_motion_buttongroup.addButton(obj)
#fix some icon problems
self.setWindowIcon(
geticon('ui/border/MinimizeEnergy.png'))
self.connect(self.cancel_btn,
SIGNAL("clicked()"),
self.cancel_btn_clicked)
self.connect(self.ok_btn,
SIGNAL("clicked()"),
self.ok_btn_clicked)
self.connect(self.restore_btn,
SIGNAL("clicked()"),
self.restore_defaults_btn_clicked)
self.whatsthis_btn.setIcon(
geticon('ui/actions/Properties Manager/WhatsThis.png'))
self.whatsthis_btn.setIconSize(QSize(22, 22))
self.whatsthis_btn.setToolTip('Enter "What\'s This?" help mode')
self.connect(self.whatsthis_btn,
SIGNAL("clicked()"),
QWhatsThis.enterWhatsThisMode)
connect_checkbox_with_boolean_pref(
self.electrostaticsForDnaDuringMinimize_checkBox,
electrostaticsForDnaDuringMinimize_prefs_key)
connect_checkbox_with_boolean_pref(
self.enableNeighborSearching_check_box,
neighborSearchingInGromacs_prefs_key)
self.connect(self.minimize_engine_combobox, SIGNAL("activated(int)"), self.update_minimize_engine)
self.minimize_engine_combobox.setCurrentIndex(
env.prefs[Minimize_minimizationEngine_prefs_key])
self.connect(self.endRmsDoubleSpinBox, SIGNAL("valueChanged(double)"), self.changeEndRms)
self.connect(self.endMaxDoubleSpinBox, SIGNAL("valueChanged(double)"), self.changeEndMax)
self.connect(self.cutoverRmsDoubleSpinBox, SIGNAL("valueChanged(double)"), self.changeCutoverRms)
self.connect(self.cutoverMaxDoubleSpinBox, SIGNAL("valueChanged(double)"), self.changeCutoverMax)
self.endRmsDoubleSpinBox.setSpecialValueText("Automatic")
self.endMaxDoubleSpinBox.setSpecialValueText("Automatic")
self.cutoverRmsDoubleSpinBox.setSpecialValueText("Automatic")
self.cutoverMaxDoubleSpinBox.setSpecialValueText("Automatic")
self.win = win
self.previousParams = None
self.setup_ruc()
self.seltype = 'All'
self.minimize_selection_enabled = True #bruce 080513
# Assign "What's This" text for all widgets.
from commands.MinimizeEnergy.WhatsThisText_for_MinimizeEnergyDialog import whatsThis_MinimizeEnergyDialog
whatsThis_MinimizeEnergyDialog(self)
self.update_widgets() # to make sure self attrs are set
return
def __init__(self, win, part, previous_movie = None, suffix = ""):
"""
use previous_movie (if passed) for default values,
otherwise use the same ones last ok'd by user
(whether or not that sim got aborted), or default values if that never happened in this session;
on success or failure, make a new Movie and store it as self.movie
"""
QDialog.__init__(self, win) # win is parent.
self.setupUi(self)
self.setWindowIcon(geticon('ui/border/RunDynamics.png'))
self.whatsthis_btn.setIcon(
geticon('ui/actions/Properties Manager/WhatsThis.png'))
self.whatsthis_btn.setIconSize(QSize(22, 22))
self.whatsthis_btn.setToolTip('Enter "What\'s This?" help mode')
self.connect(self.whatsthis_btn,
SIGNAL("clicked()"),
QWhatsThis.enterWhatsThisMode)
self.watch_motion_buttongroup = QButtonGroup()
self.watch_motion_buttongroup.setExclusive(True)
for obj in self.watch_motion_groupbox.children():
if isinstance(obj, QAbstractButton):
self.watch_motion_buttongroup.addButton(obj)
self.connect(self.run_sim_btn,SIGNAL("clicked()"),self.createMoviePressed)
self.connect(self.cancel_btn,SIGNAL("clicked()"),self.close)
qt4todo('self.connect(self.watch_motion_groupbox,SIGNAL("toggled(bool)"),self.setEnabled) ???')
self.watch_motion_groupbox.setEnabled(True)
## self.part = part
# not yet needed, though in future we might display info
# about this Part in the dialog, to avoid confusion
# if it's not the main Part.
connect_checkbox_with_boolean_pref(self.potential_energy_checkbox,
Potential_energy_tracefile_prefs_key)
connect_checkbox_with_boolean_pref(
self.electrostaticsForDnaDuringDynamics_checkBox,
electrostaticsForDnaDuringDynamics_prefs_key)
self.assy = part.assy # used only for assy.filename
self.suffix = suffix
self.previous_movie = previous_movie or _stickyParams or Movie(self.assy) # used only for its parameter settings
# note: as of bruce 060601 fixing bug 1840, previous_movie is no longer ever passed by caller.
self.movie = Movie(self.assy) # public attr used by client code after we return; always a Movie even on failure.
# (we need it here since no extra method runs on failure, tho that could probably be fixed)
# bruce 050325 changes:
# We make a new Movie here (but only when we return with success).
# But we use default param settings from prior movie.
# Caller should pass info about default filename (including uniqueness
# when on selection or in clipboard item) -- i.e. the suffix.
# We should set the params and filename using a Movie method, or warn it we did so,
# or do them in its init... not yet cleaned up. ###@@@
# self.movie is now a public attribute.
#bruce 050329 comment: couldn't we set .movie to None, until we learn we succeeded? ###e ###@@@
self.setup()
self.watch_motion_groupbox.setWhatsThis(
"""<b>Watch motion in real time</b>
<p>
Enables real time graphical updates during simulation runs.
""")
self.update_number_spinbox.setWhatsThis(
"""<b>Update every <i>n units.</u></b>
<p>
Specify how often to update the model during the simulation.
This allows the user to monitor simulation results while the
simulation is running.
</p>""")
self.update_units_combobox.setWhatsThis(
"""<b>Update every <i>n units.</u></b>
<p>
Specify how often to update the model during the simulation.
This allows the user to monitor simulation results while the
simulation is running.
</p>""")
self.update_every_rbtn.setWhatsThis(
"""<b>Update every <i>n units.</u></b>
<p>
Specify how often to update the model during the simulation.
This allows the user to monitor simulation results while the
simulation is running.</p>""")
self.update_asap_rbtn.setWhatsThis(
"""<b>Update as fast as possible</b>
<p>
Update every 2 seconds, or faster (up to 20x/sec) if it doesn't
slow down the simulation by more than 20%.
</p>""")
self.temperatureSpinBox.setWhatsThis(
"""<b>Temperature</b>
<p>
The temperature of the simulation in Kelvin
(300 K = room temperature)</p>""")
self.totalFramesSpinBox.setWhatsThis(
"""<b>Total frames</b>
<p>
The total number of (movie) frames to create for the simulation run.
</p>""")
self.stepsPerFrameDoubleSpinBox.setWhatsThis(
"""<b>Steps per frame</b>
<p>
The time duration between frames in femtoseconds.
</p>""")
self.setWhatsThis(
"""<b>Run Dynamics</b>
<p>
The is the main dialog for configuring and launching a
Molecular Dynamics simulation run. Specify the simulation parameters
and click <b>Run Simulation</b> to launch.</p>
<p>
<img source=\"ui/actions/Simulation/PlayMovie.png\"><br>
The <b>Play Movie</b> command can be used to play back the
simulation.
</p>""")
if not debug_pref("GROMACS: Enable for Run Dynamics", Choice_boolean_False,
prefs_key=True):
# Hide the Simulation engine groupbox altogether.
self.md_engine_groupbox.setHidden(True)
self.exec_()
def setupUi(self):
"""
Setup the UI for the command toolbar.
"""
#ninad 070123 : It's important to set the Vertical size policy of the
# cmd toolbar widget. otherwise the flyout QToolbar messes up the
#layout (makes the command toolbar twice as big)
#I have set the vertical policy as fixed. Works fine. There are some
# MainWindow resizing problems for but those are not due to this
#size policy AFAIK
self.setSizePolicy(QSizePolicy.Expanding, QSizePolicy.Fixed)
layout_cmdtoolbar = QHBoxLayout(self)
layout_cmdtoolbar.setMargin(2)
layout_cmdtoolbar.setSpacing(2)
#See comment at the top for details about this flag
if DEFINE_CONTROL_AREA_AS_A_QWIDGET:
self.cmdToolbarControlArea = QWidget(self)
else:
self.cmdToolbarControlArea = QToolBar_WikiHelp(self)
self.cmdToolbarControlArea.setAutoFillBackground(True)
self.ctrlAreaPalette = self.getCmdMgrCtrlAreaPalette()
self.cmdToolbarControlArea.setPalette(self.ctrlAreaPalette)
self.cmdToolbarControlArea.setMinimumHeight(62)
self.cmdToolbarControlArea.setMinimumWidth(380)
self.cmdToolbarControlArea.setSizePolicy(QSizePolicy.Fixed,
QSizePolicy.Fixed)
#See comment at the top for details about this flag
if DEFINE_CONTROL_AREA_AS_A_QWIDGET:
layout_controlArea = QHBoxLayout(self.cmdToolbarControlArea)
layout_controlArea.setMargin(0)
layout_controlArea.setSpacing(0)
self.cmdButtonGroup = QButtonGroup()
btn_index = 0
for name in ('Build', 'Insert', 'Tools', 'Move', 'Simulation'):
btn = QToolButton(self.cmdToolbarControlArea)
btn.setObjectName(name)
btn.setMinimumWidth(75)
btn.setMaximumWidth(75)
btn.setMinimumHeight(62)
btn.setAutoRaise(True)
btn.setCheckable(True)
btn.setAutoExclusive(True)
iconpath = "ui/actions/Command Toolbar/ControlArea/" + name + ".png"
btn.setIcon(geticon(iconpath))
btn.setIconSize(QSize(22, 22))
btn.setText(name)
btn.setToolButtonStyle(Qt.ToolButtonTextUnderIcon)
btn.setPalette(self.ctrlAreaPalette)
self.cmdButtonGroup.addButton(btn, btn_index)
btn_index += 1
#See comment at the top for details about this flag
if DEFINE_CONTROL_AREA_AS_A_QWIDGET:
layout_controlArea.addWidget(btn)
else:
self.cmdToolbarControlArea.layout().addWidget(btn)
#following has issues. so not adding widget directly to the
#toolbar. (instead adding it in its layout)-- ninad 070124
##self.cmdToolbarControlArea.addWidget(btn)
layout_cmdtoolbar.addWidget(self.cmdToolbarControlArea)
#Flyout Toolbar in the command toolbar
self.flyoutToolBar = FlyoutToolBar(self)
layout_cmdtoolbar.addWidget(self.flyoutToolBar)
#ninad 070116: Define a spacer item. It will have the exact geometry
# as that of the flyout toolbar. it is added to the command toolbar
# layout only when the Flyout Toolbar is hidden. It is required
# to keep the 'Control Area' widget fixed in its place (otherwise,
#after hiding the flyout toolbar, the layout adjusts the position of
#remaining widget items)
self.spacerItem = QSpacerItem(0,
0,
QtGui.QSizePolicy.Expanding,
QtGui.QSizePolicy.Minimum)
self.spacerItem.setGeometry = self.flyoutToolBar.geometry()
for btn in self.cmdButtonGroup.buttons():
if str(btn.objectName()) == 'Build':
btn.setMenu(self.win.buildStructuresMenu)
btn.setPopupMode(QToolButton.MenuButtonPopup)
btn.setToolTip("Build Commands")
whatsThisTextForCommandToolbarBuildButton(btn)
if str(btn.objectName()) == 'Insert':
btn.setMenu(self.win.insertMenu)
btn.setPopupMode(QToolButton.MenuButtonPopup)
btn.setToolTip("Insert Commands")
whatsThisTextForCommandToolbarInsertButton(btn)
if str(btn.objectName()) == 'Tools':
#fyi: cmd stands for 'command toolbar' - ninad070406
self.win.cmdToolsMenu = QtGui.QMenu(self.win)
self.win.cmdToolsMenu.addAction(self.win.toolsExtrudeAction)
self.win.cmdToolsMenu.addAction(self.win.toolsFuseChunksAction)
self.win.cmdToolsMenu.addSeparator()
self.win.cmdToolsMenu.addAction(self.win.modifyMergeAction)
self.win.cmdToolsMenu.addAction(self.win.modifyMirrorAction)
self.win.cmdToolsMenu.addAction(self.win.modifyInvertAction)
self.win.cmdToolsMenu.addAction(self.win.modifyStretchAction)
btn.setMenu(self.win.cmdToolsMenu)
btn.setPopupMode(QToolButton.MenuButtonPopup)
btn.setToolTip("Tools")
whatsThisTextForCommandToolbarToolsButton(btn)
if str(btn.objectName()) == 'Move':
self.win.moveMenu = QtGui.QMenu(self.win)
self.win.moveMenu.addAction(self.win.toolsMoveMoleculeAction)
self.win.moveMenu.addAction(self.win.rotateComponentsAction)
self.win.moveMenu.addSeparator()
self.win.moveMenu.addAction(
self.win.modifyAlignCommonAxisAction)
##self.win.moveMenu.addAction(\
## self.win.modifyCenterCommonAxisAction)
btn.setMenu(self.win.moveMenu)
btn.setPopupMode(QToolButton.MenuButtonPopup)
btn.setToolTip("Move Commands")
whatsThisTextForCommandToolbarMoveButton(btn)
if str(btn.objectName()) == 'Dimension':
btn.setMenu(self.win.dimensionsMenu)
btn.setPopupMode(QToolButton.MenuButtonPopup)
btn.setToolTip("Dimensioning Commands")
if str(btn.objectName()) == 'Simulation':
btn.setMenu(self.win.simulationMenu)
btn.setPopupMode(QToolButton.MenuButtonPopup)
btn.setToolTip("Simulation Commands")
whatsThisTextForCommandToolbarSimulationButton(btn)
# Convert all "img" tags in the button's "What's This" text
# into abs paths (from their original rel paths).
# Partially fixes bug 2943. --mark 2008-12-07
# [bruce 081209 revised this -- removed mac = False]
fix_QAction_whatsthis(btn)
return
def __init__(self,
parentWidget,
title='',
label='',
labelColumn=0,
buttonList=[],
checkedId=-1,
setAsDefault=False,
spanWidth=True,
borders=True):
"""
Appends a PM_RadioButtonList widget to the bottom of I{parentWidget},
the Property Manager dialog or group box.
@param parentWidget: The parent group box containing this widget.
@type parentWidget: PM_GroupBox or PM_Dialog
@param title: The group box title.
@type title: str
@param label: The label for the coordinate spinbox.
@type label: str
@param labelColumn: The column in the parentWidget's grid layout to
which this widget's label will be added.
The labelColum can only be E{0} or E{1}
@type labelColumn: int
@param buttonList: A list of I{button info lists}. There is one button
info list for each radio button in the list. The
button info list contains the following three items:
1). Button Id (int),
2). Button text (str),
3). Button tool tip (str).
@type buttonList: list
@param spanWidth: If True, the widget and its label will span the width
of the group box. Its label will appear directly above
the widget (unless the label is empty) and is left
justified.
@type spanWidth: bool (default False)
@param borders: If true (default), this widget will have borders displayed.
otherwise the won't be any outside borders around the
set of radio buttons this class provides
@type borders: boolean
"""
# Intializing label, labelColumn etc is needed before doing
# PM_GroupBox.__init__. This is done so that
# self.parentWidget.addPmWidget(self) done at the end of __init__
# works properly.
# 'self.parentWidget.addPmWidget(self)' is done to avoid a bug where a
# groupbox is always appended as the 'last widget' when its
# parentWidget is also a groupbox. This is due to other PM widgets
#(e.g. PM_PushButton)add themselves to their parent widget in their
#__init__ using self.parentWidget.addPmWidget(self). So doing the
#same thing here. More general fix is needed in PM_GroupBox code
# --Ninad 2007-11-14 (comment copied from PM_coordinateSpinBoxes)
self.label = label
self.labelColumn = labelColumn
self.spanWidth = spanWidth
if label: # Create this widget's QLabel.
self.labelWidget = QLabel()
self.labelWidget.setText(label)
PM_GroupBox.__init__(self, parentWidget, title)
# These are needed to properly maintain the height of the grid if
# all buttons in a row are hidden via hide().
self.vBoxLayout.setMargin(0)
self.vBoxLayout.setSpacing(0)
self.buttonGroup = QButtonGroup()
self.buttonGroup.setExclusive(True)
self.parentWidget = parentWidget
self.buttonList = buttonList
if setAsDefault:
self.setDefaultCheckedId(checkedId)
self.buttonsById = {}
self.buttonsByText = {}
# Create radio button list from button info.
for buttonInfo in buttonList:
buttonId = buttonInfo[0]
buttonText = buttonInfo[1]
buttonToolTip = buttonInfo[2]
button = QRadioButton(self)
button.setText(buttonText)
button.setToolTip(buttonToolTip) # Not working.
button.setCheckable(True)
if checkedId == buttonId:
button.setChecked(True)
self.buttonGroup.addButton(button, buttonId)
self.vBoxLayout.addWidget(button)
self.buttonsById[buttonId] = button
self.buttonsByText[buttonText] = button
if isinstance(self.parentWidget, PM_GroupBox):
self.parentWidget.addPmWidget(self)
else:
#@@ Should self be added to self.parentWidget's widgetList?
#don't know. Retaining old code -- Ninad 2008-06-23
self._widgetList.append(self)
self._rowCount += 1
if not borders:
#reset the style sheet so that there are no borders around the
#radio button set this class provides.
self.setStyleSheet(self._getAlternateStyleSheet())
def __init__(self):
QDialog.__init__(self)
self.setModal(True)
self.setupUi(self)
self.ecm_btngrp = QButtonGroup()
self.ecm_btngrp.setExclusive(True)
objId = 0
for obj in self.ecm_grpbox.children():
if isinstance(obj, QAbstractButton):
self.ecm_btngrp.addButton(obj)
self.ecm_btngrp.setId(obj, objId)
objId += 1
self.scftyp_btngrp = QButtonGroup()
self.scftyp_btngrp.setExclusive(True)
objId = 0
for obj in self.scftyp_grpbox.children():
if isinstance(obj, QAbstractButton):
self.scftyp_btngrp.addButton(obj)
self.scftyp_btngrp.setId(obj, objId)
objId += 1
self.connect(self.cancel_btn, SIGNAL("clicked()"), self.reject)
self.connect(self.ecm_btngrp, SIGNAL("buttonPressed(int)"),
self.set_ecmethod)
self.connect(self.multi_combox, SIGNAL("activated(int)"),
self.set_multiplicity)
self.connect(self.run_job_btn, SIGNAL("clicked()"), self.run_job)
self.connect(self.save_btn, SIGNAL("clicked()"), self.accept)
self.connect(self.runtyp_combox, SIGNAL("activated(int)"),
self.calculate_changed)
self.connect(self.choose_color_btn, SIGNAL("clicked()"),
self.change_jig_color)
self.connect(self.whats_this_btn, SIGNAL("clicked()"), self.whats_this)
##self.connect(self.new_btn,SIGNAL("clicked()"),self.addServer)
##self.connect(self.exit_btn,SIGNAL("clicked()"),self.close)
##self.connect(self.server_listview,SIGNAL("currentChanged(QListViewItem*)"),self.changeServer)
##self.connect(self.engine_combox,SIGNAL("activated(const QString&)"),self.engineChanged)
##self.connect(self.del_btn,SIGNAL("clicked()"),self.deleteServer)
self.sManager = ServerManager()
self.servers = self.sManager.getServers()
self.server = self.servers[0]
self.name_linedit.setWhatsThis("""Name of the GAMESS jig.""")
self.runtyp_combox.setWhatsThis(
"""Type of calculation, where "Energy" calculates the Energy Minima,and "Optimization" calculates the "Equilibrium Geometry"."""
)
self.comment_linedit.setWhatsThis(
"""Description, also placed in the comment line of the $DATA section of the INP file."""
)
self.choose_color_btn.setWhatsThis("""Change the GAMESS jig color.""")
self.rhf_radiobtn.setWhatsThis(
"""Restricted Hartree-Fock. All electrons are paired and each spatial orbital is doubly occupied. Cannot be used with multiplicities greater than 1."""
)
self.uhf_radiobtn.setWhatsThis(
"""Unrestricted Hartree-Fock. All electrons are unpaired and spatial (spin) orbitals are uniquely defined for each electron. More time consuming, but more accurate, than ROHF. """
)
self.rohf_radiobtn.setWhatsThis(
"""Restricted Open-shell Hartree-Fock. Spin-paired electrons are assigned to doubly-occupied spatial orbitals, while electrons with unpaired spins are provided unique spatial orbitals."""
)
self.icharg_spinbox.setWhatsThis(
"""The total charge of the structure to be treated quantum mechanically (ICHARG)."""
)
self.multi_combox.setWhatsThis(
"""N + 1, where N is the number of unpaired electrons (MULT).""")
self.memory_spinbox.setWhatsThis(
"""System memory reserved for calculation""")
self.dirscf_checkbox.setWhatsThis(
"""Check this box to run the calculation in RAM and avoid hard disk usage for integral storage."""
)
self.gbasis_combox.setWhatsThis(
"""Select from among the standard Gaussian-type basis sets and semi-empirical parameters in GAMESS."""
)
self.checkBox10_3_2.setWhatsThis(
"""Reads the $HESS group from the output file of a previous GAMESS calculation. Only valid for identical molecules."""
)
self.checkBox10_2_2_2.setWhatsThis(
"""Reads the $VEC group from the output of a previous GAMESS calculation. Requires that both the molecule and basis set be identical. Useful for restarted calculations and starting orbitals for electron correlation methods."""
)
self.none_radiobtn.setWhatsThis(
"""Select this button to neglect electron correlation in the calculation."""
)
self.dft_radiobtn.setWhatsThis(
"""Select this button to perform a density functional theory calculation."""
)
self.mp2_radiobtn.setWhatsThis(
"""Select this button to perform a Second-Order Moeller Plesset calculation."""
)
self.dfttyp_combox.setWhatsThis(
"""Select an available density functional in GAMESS.""")
self.gridsize_combox.setWhatsThis(
"""Select the grid spacing for the DFT calculation.""")
self.core_electrons_checkbox.setWhatsThis(
"""Check this box to include both the valence and core electrons in the MP2 calculation."""
)
self.density_conv_combox.setWhatsThis(
"""Selects the accuracy of the electron density convergence for the calculation (CONV)."""
)
self.rmsd_combox.setWhatsThis(
"""Gradient convergence tolerance (OPTTOL), in Hartree/Bohr. Convergence of a geometry search requires the largest component of the gradient to be less than this value, and the root mean square gradient less than 1/3 of OPTTOL. (default=0.0001)"""
)
self.iterations_spinbox.setWhatsThis(
"""Maximum number of SCF iteration cycles (MAXIT).""")
self.edit_input_file_cbox.setWhatsThis(
"""Opens the INP file generated by NanoEngineer-1 in a text editor."""
)
self.whats_this_btn.setWhatsThis("""What's This Help Utility""")
self.run_job_btn.setWhatsThis(
"""Save GAMESS parameters, generates the INP file and launches the GAMESS job."""
)
self.save_btn.setWhatsThis(
"""Save GAMESS parameters and generates the INP file. It does not launch the GAMESS job."""
)
self.cancel_btn.setWhatsThis("""Cancels changes and closes dialog.""")
def __init__(self, dirname, purrlogs, parent=None, create=None, message=None):
QWizardPage.__init__(self, parent)
self.dirname = dirname
self.purrlogs = purrlogs or []
bg = QButtonGroup(self)
lo = QVBoxLayout()
self.setLayout(lo)
# set page titles
self.setTitle("Starting PURR")
message and self.setSubTitle(message)
if not purrlogs:
self.rbs_log = []
else:
# add options for existing purrlogs
self.rbs_log = [QRadioButton("Load %s" % Kittens.utils.collapseuser(log)) for log in purrlogs]
for rb in self.rbs_log:
lo.addWidget(rb)
bg.addButton(rb)
QObject.connect(rb, SIGNAL("toggled(bool)"), self.checkCompleteness)
self.rbs_log[0].setChecked(True)
# add option to load another purrlog
lo1 = QHBoxLayout()
self.rb_other = QRadioButton("Load purrlog from:")
lo1.addWidget(self.rb_other)
bg.addButton(self.rb_other)
self.wother = QLineEdit()
self.wother.setReadOnly(True)
lo1.addWidget(self.wother, 1)
pb = QPushButton(pixmaps.folder_open.icon(), "")
QObject.connect(pb, SIGNAL("clicked()"), self._select_other_dialog)
QObject.connect(self.rb_other, SIGNAL("toggled(bool)"), pb.setEnabled)
QObject.connect(self.rb_other, SIGNAL("toggled(bool)"), self.wother.setEnabled)
QObject.connect(self.rb_other, SIGNAL("toggled(bool)"), self.checkCompleteness)
pb.setEnabled(False)
self.wother.setEnabled(False)
lo1.addWidget(pb)
lo.addLayout(lo1)
self.load_path = None
# add option to create new purrlog
lo1 = QHBoxLayout()
self.rb_create = QRadioButton("Create new purrlog:")
lo1.addWidget(self.rb_create)
bg.addButton(self.rb_create)
self.wcreate = QLineEdit()
lo1.addWidget(self.wcreate, 1)
pb = QPushButton(pixmaps.folder_open.icon(), "")
QObject.connect(pb, SIGNAL("clicked()"), self._select_create_dialog)
QObject.connect(self.rb_create, SIGNAL("toggled(bool)"), pb.setEnabled)
QObject.connect(self.rb_create, SIGNAL("toggled(bool)"), self.wcreate.setEnabled)
QObject.connect(self.rb_create, SIGNAL("toggled(bool)"), self.checkCompleteness)
QObject.connect(self.wcreate, SIGNAL("editingFinished()"), self._validate_create_filename)
pb.setEnabled(False)
self.wcreate.setEnabled(False)
# this holds the last validated name
self._validated_create_path = None
self._validated_result = False
# generate default name for a new purrlog
self.create_path = os.path.join(dirname, "purrlog")
num = 0
while os.path.exists(self.create_path):
self.create_path = os.path.join(dirname, "purrlog.%d" % num)
num += 1
# This will be not None as long as a valid name is entered
self.create_path = Kittens.utils.collapseuser(os.path.normpath(self.create_path))
if create:
self.wcreate.setText(create or Kittens.utils.collapseuser(create))
# this will emit checkCompleteness(), causing a _validate_create_filename() call, causing the content of the wcreate widget
# to be validated and copied to create_path if valid, or reset from create_path if invalid
self.rb_create.setChecked(True)
else:
self.wcreate.setText(self.create_path)
lo1.addWidget(pb)
lo.addLayout(lo1)
# make create option default, if no purrlogs
if not purrlogs:
self.rb_create.setChecked(True)
