def load_menu(self):
self.store_list_menu.clear()
icon = QIcon()
icon.addFile(I('donate.png'), QSize(16, 16))
for n, p in sorted(self.gui.istores.items(), key=lambda x: x[0].lower()):
if p.base_plugin.affiliate:
self.store_list_menu.addAction(icon, n, partial(self.open_store, p))
else:
self.store_list_menu.addAction(n, partial(self.open_store, p))
def load_menu(self):
self.store_list_menu.clear()
icon = QIcon()
icon.addFile(I('donate.png'), QSize(16, 16))
for n, p in sorted(self.gui.istores.items(),
key=lambda x: x[0].lower()):
if p.base_plugin.affiliate:
self.store_list_menu.addAction(icon, n,
partial(self.open_store, p))
else:
self.store_list_menu.addAction(n, partial(self.open_store, p))
def __init__(self):
QWidget.__init__(self)
# define periodic table widget for element selection
self.periodicTableWidget = widgets.PeriodicTableDialog()
# initial molecule Zmatrix (can be empty)
# self.inp = []
self.inp = [['H'],
['O', 1, 0.9],
['O', 2, 1.4, 1, 105.],
['H', 3, 0.9, 2, 105., 1, 120.]]
self.atomList = []
self.highList = []
self.labelList = []
self.fast = False
# define & initialize ZMatModel that will contain Zmatrix data
self.ZMatModel = QStandardItemModel(len(self.inp), 7, self)
self.ZMatTable = QTableView(self)
self.ZMatTable.setModel(self.ZMatModel)
self.ZMatTable.setFixedWidth(325)
#self.ZMatTable.installEventFilter(self)
#self.ZMatModel.installEventFilter(self)
self.ZMatModel.setHorizontalHeaderLabels(['atom','','bond','','angle','','dihedral'])
for j, width in enumerate([40, 22, 65, 22, 65, 22, 65]):
self.ZMatTable.setColumnWidth(j, width)
# populate the ZMatModel
self.populateZMatModel()
#define Menu bar menus and their actions
self.menuBar = QMenuBar(self)
fileMenu = self.menuBar.addMenu('&File')
editMenu = self.menuBar.addMenu('&Edit')
viewMenu = self.menuBar.addMenu('&View')
measureMenu = self.menuBar.addMenu('&Measure')
helpMenu = self.menuBar.addMenu('&Help')
readZmatAction = QAction('&Read &ZMat', self)
readZmatAction.setShortcut('Ctrl+O')
readZmatAction.setStatusTip('Read Zmat from file')
readZmatAction.triggered.connect(self.readZmat)
fileMenu.addAction(readZmatAction)
readXYZAction = QAction('&Read &XYZ', self)
readXYZAction.setShortcut('Ctrl+Shift+O')
readXYZAction.setStatusTip('Read XYZ from file')
readXYZAction.triggered.connect(self.readXYZ)
fileMenu.addAction(readXYZAction)
readGaussianAction = QAction('&Read &Gaussian log', self)
readGaussianAction.setShortcut('Ctrl+G')
readGaussianAction.setStatusTip('Read Gaussian log file')
readGaussianAction.triggered.connect(self.readGaussian)
fileMenu.addAction(readGaussianAction)
writeZmatAction = QAction('&Write &ZMat', self)
writeZmatAction.setShortcut('Ctrl+S')
writeZmatAction.setStatusTip('Write Zmat to file')
writeZmatAction.triggered.connect(self.writeZmat)
fileMenu.addAction(writeZmatAction)
writeXYZAction = QAction('&Write &XYZ', self)
writeXYZAction.setShortcut('Ctrl+Shift+S')
writeXYZAction.setStatusTip('Write XYZ from file')
writeXYZAction.triggered.connect(self.writeXYZ)
fileMenu.addAction(writeXYZAction)
exitAction = QAction('&Exit', self)
exitAction.setShortcut('Ctrl+Q')
exitAction.setStatusTip('Exit application')
exitAction.triggered.connect(qApp.quit)
fileMenu.addAction(exitAction)
addRowAction = QAction('&Add &row', self)
addRowAction.setShortcut('Ctrl+R')
addRowAction.setStatusTip('Add row to ZMatrix')
addRowAction.triggered.connect(self.addRow)
editMenu.addAction(addRowAction)
deleteRowAction = QAction('&Delete &row', self)
deleteRowAction.setShortcut('Ctrl+Shift+R')
deleteRowAction.setStatusTip('Delete row from ZMatrix')
deleteRowAction.triggered.connect(self.deleteRow)
editMenu.addAction(deleteRowAction)
addAtomAction = QAction('&Add &atom', self)
addAtomAction.setShortcut('Ctrl+A')
addAtomAction.setStatusTip('Add atom to ZMatrix')
addAtomAction.triggered.connect(self.buildB)
editMenu.addAction(addAtomAction)
drawModeMenu = QMenu('Draw mode', self)
viewMenu.addMenu(drawModeMenu)
fastDrawAction = QAction('&Fast draw', self)
fastDrawAction.triggered.connect(self.fastDraw)
normalDrawAction = QAction('&Normal draw', self)
normalDrawAction.triggered.connect(self.normalDraw)
drawModeMenu.addAction(normalDrawAction)
drawModeMenu.addAction(fastDrawAction)
clearHighlightsAction = QAction('&Clear selection', self)
clearHighlightsAction.setShortcut('Ctrl+C')
clearHighlightsAction.setStatusTip('Clear highlighted atoms')
clearHighlightsAction.triggered.connect(self.clearHighlights)
viewMenu.addAction(clearHighlightsAction)
clearLabelsAction = QAction('&Clear labels', self)
clearLabelsAction.setShortcut('Ctrl+Alt+C')
clearLabelsAction.setStatusTip('Clear labels')
clearLabelsAction.triggered.connect(self.clearLabels)
viewMenu.addAction(clearLabelsAction)
clearUpdateViewAction = QAction('&Clear selection and labels', self)
clearUpdateViewAction.setShortcut('Ctrl+Shift+C')
clearUpdateViewAction.setStatusTip('Clear highlighted atoms and labels')
clearUpdateViewAction.triggered.connect(self.clearUpdateView)
viewMenu.addAction(clearUpdateViewAction)
self.showGaussAction = QAction('Show &Gaussian geometry optimization', self)
self.showGaussAction.setShortcut('Ctrl+G')
self.showGaussAction.setStatusTip('Show Gaussian geometry optimization plots for energy, force and displacement.')
self.showGaussAction.setEnabled(False)
self.showGaussAction.triggered.connect(self.showGauss)
viewMenu.addAction(self.showGaussAction)
self.showFreqAction = QAction('Show &IR frequency plot', self)
self.showFreqAction.setShortcut('Ctrl+I')
self.showFreqAction.setStatusTip('Show Gaussian calculated IR frequency plot.')
self.showFreqAction.setEnabled(False)
self.showFreqAction.triggered.connect(self.showFreq)
viewMenu.addAction(self.showFreqAction)
measureDistanceAction = QAction('&Measure &distance', self)
measureDistanceAction.setShortcut('Ctrl+D')
measureDistanceAction.setStatusTip('Measure distance between two atoms')
measureDistanceAction.triggered.connect(self.measureDistanceB)
measureMenu.addAction(measureDistanceAction)
measureAngleAction = QAction('&Measure &angle', self)
measureAngleAction.setShortcut('Ctrl+Shift+D')
measureAngleAction.setStatusTip('Measure angle between three atoms')
measureAngleAction.triggered.connect(self.measureAngleB)
measureMenu.addAction(measureAngleAction)
aboutAction = QAction('&About', self)
aboutAction.setStatusTip('About this program...')
aboutAction.triggered.connect(self.about)
helpMenu.addAction(aboutAction)
aboutQtAction = QAction('&About Qt', self)
aboutQtAction.setStatusTip('About Qt...')
aboutQtAction.triggered.connect(self.aboutQt)
helpMenu.addAction(aboutQtAction)
# define GL widget that displays the 3D molecule model
self.window = widgets.MyGLView()
self.window.installEventFilter(self)
self.window.setMinimumSize(500, 500)
#self.window.setBackgroundColor((50, 0, 10))
self.updateView()
self.gaussianPlot = GraphicsLayoutWidget()
self.gaussianPlot.resize(750, 250)
self.gaussianPlot.setWindowTitle('Gaussian geometry optimization')
#self.gaussianPlot.setAspectLocked(True)
#self.gaussianPlot.addLayout(rowspan=3, colspan=1)
self.FreqModel = QStandardItemModel(1, 3, self)
self.freqTable = QTableView(self)
self.freqTable.setModel(self.FreqModel)
self.freqTable.setMinimumWidth(240)
self.freqTable.installEventFilter(self)
self.FreqModel.installEventFilter(self)
self.FreqModel.setHorizontalHeaderLabels(['Frequency','IR Intensity','Raman Intensity'])
for j, width in enumerate([80, 80, 80]):
self.freqTable.setColumnWidth(j, width)
self.freqWidget = QWidget()
self.freqWidget.setWindowTitle('IR frequency plot & table')
self.freqWidget.resize(800, 400)
self.freqWidget.layout = QHBoxLayout(self.freqWidget)
self.freqWidget.layout.setSpacing(1)
self.freqWidget.layout.setContentsMargins(1, 1, 1, 1)
self.freqPlot = GraphicsLayoutWidget()
self.freqWidget.layout.addWidget(self.freqPlot)
self.freqWidget.layout.addWidget(self.freqTable)
self.freqTable.clicked.connect(self.freqCellClicked)
# define other application parts
self.statusBar = QStatusBar(self)
self.fileDialog = QFileDialog(self)
# define application layout
self.layout = QVBoxLayout(self)
self.layout.setSpacing(1)
self.layout.setContentsMargins(1, 1, 1, 1)
self.layout1 = QHBoxLayout()
self.layout1.setSpacing(1)
self.layout1.addWidget(self.ZMatTable)
self.layout1.addWidget(self.window)
self.layout.addWidget(self.menuBar)
self.layout.addLayout(self.layout1)
self.layout.addWidget(self.statusBar)
self.adjustSize()
self.setWindowTitle('Moldy')
iconPath = 'icon.png'
icon = QIcon(iconPath)
icon.addFile(iconPath, QSize(16, 16))
icon.addFile(iconPath, QSize(24, 24))
icon.addFile(iconPath, QSize(32, 32))
icon.addFile(iconPath, QSize(48, 48))
icon.addFile(iconPath, QSize(256, 256))
self.setWindowIcon(icon)
# start monitoring changes in the ZMatModel
self.ZMatModel.dataChanged.connect(self.clearUpdateView)
class Matches(QAbstractItemModel):
HEADERS = [_('Enabled'), _('Name'), _('No DRM'), _('Headquarters'), _('Affiliate'), _('Formats')]
HTML_COLS = [1]
def __init__(self, plugins):
QAbstractItemModel.__init__(self)
self.NO_DRM_ICON = QIcon(I('ok.png'))
self.DONATE_ICON = QIcon()
self.DONATE_ICON.addFile(I('donate.png'), QSize(16, 16))
self.all_matches = plugins
self.matches = plugins
self.filter = ''
self.search_filter = SearchFilter(self.all_matches)
self.sort_col = 1
self.sort_order = Qt.AscendingOrder
def get_plugin(self, index):
row = index.row()
if row < len(self.matches):
return self.matches[row]
else:
return None
def search(self, filter):
self.filter = filter.strip()
if not self.filter:
self.matches = self.all_matches
else:
try:
self.matches = list(self.search_filter.parse(self.filter))
except:
self.matches = self.all_matches
self.layoutChanged.emit()
self.sort(self.sort_col, self.sort_order)
def enable_all(self):
for i in xrange(len(self.matches)):
index = self.createIndex(i, 0)
data = QVariant(True)
self.setData(index, data, Qt.CheckStateRole)
def enable_none(self):
for i in xrange(len(self.matches)):
index = self.createIndex(i, 0)
data = QVariant(False)
self.setData(index, data, Qt.CheckStateRole)
def enable_invert(self):
for i in xrange(len(self.matches)):
self.toggle_plugin(self.createIndex(i, 0))
def toggle_plugin(self, index):
new_index = self.createIndex(index.row(), 0)
data = QVariant(is_disabled(self.get_plugin(index)))
self.setData(new_index, data, Qt.CheckStateRole)
def index(self, row, column, parent=QModelIndex()):
return self.createIndex(row, column)
def parent(self, index):
if not index.isValid() or index.internalId() == 0:
return QModelIndex()
return self.createIndex(0, 0)
def rowCount(self, *args):
return len(self.matches)
def columnCount(self, *args):
return len(self.HEADERS)
def headerData(self, section, orientation, role):
if role != Qt.DisplayRole:
return NONE
text = ''
if orientation == Qt.Horizontal:
if section < len(self.HEADERS):
text = self.HEADERS[section]
return QVariant(text)
else:
return QVariant(section+1)
def data(self, index, role):
row, col = index.row(), index.column()
result = self.matches[row]
if role in (Qt.DisplayRole, Qt.EditRole):
if col == 1:
return QVariant('<b>%s</b><br><i>%s</i>' % (result.name, result.description))
elif col == 3:
return QVariant(result.headquarters)
elif col == 5:
return QVariant(', '.join(result.formats).upper())
elif role == Qt.DecorationRole:
if col == 2:
if result.drm_free_only:
return QVariant(self.NO_DRM_ICON)
if col == 4:
if result.affiliate:
return QVariant(self.DONATE_ICON)
elif role == Qt.CheckStateRole:
if col == 0:
if is_disabled(result):
return Qt.Unchecked
return Qt.Checked
elif role == Qt.ToolTipRole:
if col == 0:
if is_disabled(result):
return QVariant('<p>' + _('This store is currently disabled and cannot be used in other parts of calibre.') + '</p>')
else:
return QVariant('<p>' + _('This store is currently enabled and can be used in other parts of calibre.') + '</p>')
elif col == 1:
return QVariant('<p>%s</p>' % result.description)
elif col == 2:
if result.drm_free_only:
return QVariant('<p>' + _('This store only distributes ebooks without DRM.') + '</p>')
else:
return QVariant('<p>' + _('This store distributes ebooks with DRM. It may have some titles without DRM, but you will need to check on a per title basis.') + '</p>')
elif col == 3:
return QVariant('<p>' + _('This store is headquartered in %s. This is a good indication of what market the store caters to. However, this does not necessarily mean that the store is limited to that market only.') % result.headquarters + '</p>')
elif col == 4:
if result.affiliate:
return QVariant('<p>' + _('Buying from this store supports the calibre developer: %s.') % result.author + '</p>')
elif col == 5:
return QVariant('<p>' + _('This store distributes ebooks in the following formats: %s') % ', '.join(result.formats) + '</p>')
return NONE
def setData(self, index, data, role):
if not index.isValid():
return False
row, col = index.row(), index.column()
if col == 0:
if data.toBool():
enable_plugin(self.get_plugin(index))
else:
disable_plugin(self.get_plugin(index))
self.dataChanged.emit(self.index(index.row(), 0), self.index(index.row(), self.columnCount() - 1))
return True
def flags(self, index):
if index.column() == 0:
return QAbstractItemModel.flags(self, index) | Qt.ItemIsUserCheckable
return QAbstractItemModel.flags(self, index)
def data_as_text(self, match, col):
text = ''
if col == 0:
text = 'b' if is_disabled(match) else 'a'
elif col == 1:
text = match.name
elif col == 2:
text = 'a' if getattr(match, 'drm_free_only', True) else 'b'
elif col == 3:
text = getattr(match, 'headquarters', '')
elif col == 4:
text = 'a' if getattr(match, 'affiliate', False) else 'b'
return text
def sort(self, col, order, reset=True):
self.sort_col = col
self.sort_order = order
if not self.matches:
return
descending = order == Qt.DescendingOrder
self.matches.sort(None,
lambda x: sort_key(unicode(self.data_as_text(x, col))),
descending)
if reset:
self.reset()
class Matches(QAbstractItemModel):
HEADERS = [
_('Enabled'),
_('Name'),
_('No DRM'),
_('Headquarters'),
_('Affiliate'),
_('Formats')
]
HTML_COLS = [1]
def __init__(self, plugins):
QAbstractItemModel.__init__(self)
self.NO_DRM_ICON = QIcon(I('ok.png'))
self.DONATE_ICON = QIcon()
self.DONATE_ICON.addFile(I('donate.png'), QSize(16, 16))
self.all_matches = plugins
self.matches = plugins
self.filter = ''
self.search_filter = SearchFilter(self.all_matches)
self.sort_col = 1
self.sort_order = Qt.AscendingOrder
def get_plugin(self, index):
row = index.row()
if row < len(self.matches):
return self.matches[row]
else:
return None
def search(self, filter):
self.filter = filter.strip()
if not self.filter:
self.matches = self.all_matches
else:
try:
self.matches = list(self.search_filter.parse(self.filter))
except:
self.matches = self.all_matches
self.layoutChanged.emit()
self.sort(self.sort_col, self.sort_order)
def enable_all(self):
for i in xrange(len(self.matches)):
index = self.createIndex(i, 0)
data = QVariant(True)
self.setData(index, data, Qt.CheckStateRole)
def enable_none(self):
for i in xrange(len(self.matches)):
index = self.createIndex(i, 0)
data = QVariant(False)
self.setData(index, data, Qt.CheckStateRole)
def enable_invert(self):
for i in xrange(len(self.matches)):
self.toggle_plugin(self.createIndex(i, 0))
def toggle_plugin(self, index):
new_index = self.createIndex(index.row(), 0)
data = QVariant(is_disabled(self.get_plugin(index)))
self.setData(new_index, data, Qt.CheckStateRole)
def index(self, row, column, parent=QModelIndex()):
return self.createIndex(row, column)
def parent(self, index):
if not index.isValid() or index.internalId() == 0:
return QModelIndex()
return self.createIndex(0, 0)
def rowCount(self, *args):
return len(self.matches)
def columnCount(self, *args):
return len(self.HEADERS)
def headerData(self, section, orientation, role):
if role != Qt.DisplayRole:
return NONE
text = ''
if orientation == Qt.Horizontal:
if section < len(self.HEADERS):
text = self.HEADERS[section]
return QVariant(text)
else:
return QVariant(section + 1)
def data(self, index, role):
row, col = index.row(), index.column()
result = self.matches[row]
if role in (Qt.DisplayRole, Qt.EditRole):
if col == 1:
return QVariant('<b>%s</b><br><i>%s</i>' %
(result.name, result.description))
elif col == 3:
return QVariant(result.headquarters)
elif col == 5:
return QVariant(', '.join(result.formats).upper())
elif role == Qt.DecorationRole:
if col == 2:
if result.drm_free_only:
return QVariant(self.NO_DRM_ICON)
if col == 4:
if result.affiliate:
return QVariant(self.DONATE_ICON)
elif role == Qt.CheckStateRole:
if col == 0:
if is_disabled(result):
return Qt.Unchecked
return Qt.Checked
elif role == Qt.ToolTipRole:
if col == 0:
if is_disabled(result):
return QVariant('<p>' + _(
'This store is currently disabled and cannot be used in other parts of calibre.'
) + '</p>')
else:
return QVariant('<p>' + _(
'This store is currently enabled and can be used in other parts of calibre.'
) + '</p>')
elif col == 1:
return QVariant('<p>%s</p>' % result.description)
elif col == 2:
if result.drm_free_only:
return QVariant(
'<p>' +
_('This store only distributes ebooks without DRM.') +
'</p>')
else:
return QVariant('<p>' + _(
'This store distributes ebooks with DRM. It may have some titles without DRM, but you will need to check on a per title basis.'
) + '</p>')
elif col == 3:
return QVariant('<p>' + _(
'This store is headquartered in %s. This is a good indication of what market the store caters to. However, this does not necessarily mean that the store is limited to that market only.'
) % result.headquarters + '</p>')
elif col == 4:
if result.affiliate:
return QVariant('<p>' + _(
'Buying from this store supports the calibre developer: %s.'
) % result.author + '</p>')
elif col == 5:
return QVariant('<p>' + _(
'This store distributes ebooks in the following formats: %s'
) % ', '.join(result.formats) + '</p>')
return NONE
def setData(self, index, data, role):
if not index.isValid():
return False
col = index.column()
if col == 0:
if data.toBool():
enable_plugin(self.get_plugin(index))
else:
disable_plugin(self.get_plugin(index))
self.dataChanged.emit(self.index(index.row(), 0),
self.index(index.row(),
self.columnCount() - 1))
return True
def flags(self, index):
if index.column() == 0:
return QAbstractItemModel.flags(self,
index) | Qt.ItemIsUserCheckable
return QAbstractItemModel.flags(self, index)
def data_as_text(self, match, col):
text = ''
if col == 0:
text = 'b' if is_disabled(match) else 'a'
elif col == 1:
text = match.name
elif col == 2:
text = 'a' if getattr(match, 'drm_free_only', True) else 'b'
elif col == 3:
text = getattr(match, 'headquarters', '')
elif col == 4:
text = 'a' if getattr(match, 'affiliate', False) else 'b'
return text
def sort(self, col, order, reset=True):
self.sort_col = col
self.sort_order = order
if not self.matches:
return
descending = order == Qt.DescendingOrder
self.matches.sort(
None, lambda x: sort_key(unicode(self.data_as_text(x, col))),
descending)
if reset:
self.reset()
