def initEditWidgets(self):
# Molecule
self.mlist = QListWidget()
self.mlist.currentRowChanged.connect(self.updateMol)
self.mtable = MolTable(self)
self.mcell = MolCell(self)
self.mkpoints = MolKPoints(self)
mscroll = QScrollArea()
mwidget = QWidget()
mlayout = QVBoxLayout()
mlayout.addWidget(self.mlist)
mlayout.addWidget(self.mtable)
mlayout.addWidget(self.mcell)
mlayout.addWidget(self.mkpoints)
mwidget.setLayout(mlayout)
mscroll.setWidget(mwidget)
mscroll.setWidgetResizable(True)
mscroll.setFrameStyle(0)
mdock = QDockWidget("Molecules")
mdock.setWidget(mscroll)
mdock.setObjectName("Molecules")
self.addDockWidget(1, mdock)
# Parameter
self.plist = QListWidget()
self.plist.currentRowChanged.connect(self.updateParam)
self.pedit = ParamTab()
pwidget = QWidget()
playout = QVBoxLayout()
playout.addWidget(self.plist)
playout.addWidget(self.pedit)
pwidget.setLayout(playout)
pdock = QDockWidget("Parameters")
pdock.setWidget(pwidget)
pdock.setObjectName("Parameters")
self.addDockWidget(1, pdock)
# Settings and PSE
cdock = QDockWidget("Settings")
cdock.setWidget(Settings(self))
cdock.setObjectName("Settings")
self.addDockWidget(1, cdock)
self.pseglob = PseGlobal(self)
pgdock = QDockWidget("PSE")
pgdock.setWidget(self.pseglob)
pgdock.setObjectName("PSE")
self.addDockWidget(1, pgdock)
self.psemol = PseMol(self)
pmdock = QDockWidget("PSE (Mol.)")
pmdock.setWidget(self.psemol)
pmdock.setObjectName("PSE (Mol.)")
self.addDockWidget(1, pmdock)
self.setTabPosition(Qt.AllDockWidgetAreas, QTabWidget.North)
self.tabifyDockWidget(cdock, pgdock)
self.tabifyDockWidget(pgdock, pmdock)
self.tabifyDockWidget(pmdock, pdock)
self.tabifyDockWidget(pdock, mdock)
class MainWindow(QMainWindow):
def __init__(self, m, p):
super(MainWindow, self).__init__()
self.setWindowTitle("Vipster")
#
self.molecules = m
if not self.molecules:
self.molecules.append(Molecule())
self.parameters = p
self.copyBuf = []
self.mol = self.molecules[0]
self.param = None
#
self.visual = VisualWidget(self)
self.setCentralWidget(self.visual)
#
self.initEditWidgets()
#
self.initTools()
#
self.initFmt()
#
self.initFileMenu()
#
self.initEditMenu()
#
self.initFinish()
def initEditWidgets(self):
# Molecule
self.mlist = QListWidget()
self.mlist.currentRowChanged.connect(self.updateMol)
self.mtable = MolTable(self)
self.mcell = MolCell(self)
self.mkpoints = MolKPoints(self)
mscroll = QScrollArea()
mwidget = QWidget()
mlayout = QVBoxLayout()
mlayout.addWidget(self.mlist)
mlayout.addWidget(self.mtable)
mlayout.addWidget(self.mcell)
mlayout.addWidget(self.mkpoints)
mwidget.setLayout(mlayout)
mscroll.setWidget(mwidget)
mscroll.setWidgetResizable(True)
mscroll.setFrameStyle(0)
mdock = QDockWidget("Molecules")
mdock.setWidget(mscroll)
mdock.setObjectName("Molecules")
self.addDockWidget(1, mdock)
# Parameter
self.plist = QListWidget()
self.plist.currentRowChanged.connect(self.updateParam)
self.pedit = ParamTab()
pwidget = QWidget()
playout = QVBoxLayout()
playout.addWidget(self.plist)
playout.addWidget(self.pedit)
pwidget.setLayout(playout)
pdock = QDockWidget("Parameters")
pdock.setWidget(pwidget)
pdock.setObjectName("Parameters")
self.addDockWidget(1, pdock)
# Settings and PSE
cdock = QDockWidget("Settings")
cdock.setWidget(Settings(self))
cdock.setObjectName("Settings")
self.addDockWidget(1, cdock)
self.pseglob = PseGlobal(self)
pgdock = QDockWidget("PSE")
pgdock.setWidget(self.pseglob)
pgdock.setObjectName("PSE")
self.addDockWidget(1, pgdock)
self.psemol = PseMol(self)
pmdock = QDockWidget("PSE (Mol.)")
pmdock.setWidget(self.psemol)
pmdock.setObjectName("PSE (Mol.)")
self.addDockWidget(1, pmdock)
self.setTabPosition(Qt.AllDockWidgetAreas, QTabWidget.North)
self.tabifyDockWidget(cdock, pgdock)
self.tabifyDockWidget(pgdock, pmdock)
self.tabifyDockWidget(pmdock, pdock)
self.tabifyDockWidget(pdock, mdock)
def initTools(self):
self.tools = []
tb = self.addToolBar("Tools")
tb.setObjectName("Tools")
tb.addWidget(QLabel("Tools:"))
for i in tools.items():
dw = QDockWidget(i[0])
dw.setWidget(i[1](self))
dw.setObjectName(i[0])
self.addDockWidget(2, dw)
dw.hide()
tb.addAction(dw.toggleViewAction())
self.tools.append(dw.widget())
def initFmt(self):
self.fmt = QComboBox()
self.fmt.addItems(fmts)
self.fmt.currentIndexChanged[QString].connect(self.updateFmt)
fb = self.addToolBar("Format")
fb.setObjectName("Format")
fb.addWidget(self.fmt)
def initFileMenu(self):
fMenu = self.menuBar().addMenu("&File")
#
newAction = QAction("&New Molecule", self)
newAction.setShortcut("Ctrl+N")
newAction.triggered.connect(self.newMol)
fMenu.addAction(newAction)
#
nMenu = fMenu.addMenu("From existing Molecule:")
copyStep = QAction("&Copy single Step", self)
copyStep.triggered.connect(self.newMol)
nMenu.addAction(copyStep)
copyTraj = QAction("&Copy Trajectory", self)
copyTraj.triggered.connect(self.newMol)
nMenu.addAction(copyTraj)
#
loadAction = QAction("&Load Molecule(s)", self)
loadAction.setShortcut("Ctrl+O")
loadAction.triggered.connect(self.loadMol)
fMenu.addAction(loadAction)
#
saveAction = QAction("&Save Molecule", self)
saveAction.setShortcut("Ctrl+S")
saveAction.triggered.connect(self.saveMol)
fMenu.addAction(saveAction)
#
fMenu.addSeparator()
pMenu = fMenu.addMenu("New &Parameter set")
# check for available parameter sets and add
for guiname, cliname in _guiOutNames.items():
p = availParam(cliname)
if not p:
continue
if len(p) == 1:
action = QAction(guiname, self)
action.triggered.connect(self.newParam)
pMenu.addAction(action)
else:
p2Menu = pMenu.addMenu(guiname)
for i in p:
action = QAction(i, p2Menu)
action.triggered.connect(self.newParam)
p2Menu.addAction(action)
#
saveParamAction = QAction("Save Parameter set", self)
saveParamAction.triggered.connect(self.saveParam)
fMenu.addAction(saveParamAction)
# Screenshot
fMenu.addSeparator()
scrotAction = QAction("&Screenshot", self)
scrotAction.setShortcut("Ctrl+P")
scrotAction.triggered.connect(self.savePic)
fMenu.addAction(scrotAction)
#
fMenu.addSeparator()
exitAction = QAction("&Exit", self)
exitAction.setShortcut("Ctrl+Q")
exitAction.triggered.connect(self.close)
fMenu.addAction(exitAction)
def initEditMenu(self):
eMenu = self.menuBar().addMenu("&Edit")
def newFun():
self.mol.initUndo()
self.mol.newAtom()
self.mol.saveUndo('create atom')
self.updateMol()
newAction = QAction('&New atom', self)
newAction.setShortcut('n')
newAction.triggered.connect(newFun)
eMenu.addAction(newAction)
def delFun():
sel = set(i[0] for i in self.mol.getSelection())
if not sel:
return
self.mol.initUndo()
for i in sorted(sel, reverse=True):
self.mol.delAtom(i)
self.mol.saveUndo('delete atom(s)')
self.updateMol()
delAction = QAction('&Delete atom(s)', self)
delAction.setShortcut(QKeySequence.Delete)
delAction.triggered.connect(delFun)
eMenu.addAction(delAction)
def copyFun():
sel = set(i[0] for i in self.mol.getSelection())
self.copyBuf = []
for i in sel:
self.copyBuf.append(deepcopy(
self.mol.getAtom(i, charge=True, fix=True, fmt='bohr')))
copyAction = QAction('&Copy atom(s)', self)
copyAction.setShortcut('Ctrl+C')
copyAction.triggered.connect(copyFun)
eMenu.addAction(copyAction)
def pasteFun():
if not self.copyBuf:
return
self.mol.initUndo()
for i in self.copyBuf:
self.mol.newAtom(*i, fmt='bohr')
self.mol.saveUndo('copy atom(s)')
self.updateMol()
pasteAction = QAction('&Paste atom(s)', self)
pasteAction.setShortcut('Ctrl+V')
pasteAction.triggered.connect(pasteFun)
eMenu.addAction(pasteAction)
eMenu.addSeparator()
def hideFun():
sel = set(i[0] for i in self.mol.getSelection())
for i in sel:
self.mol.setAtom(i, hidden=True)
self.updateMol()
hideAction = QAction('&Hide atom(s)', self)
hideAction.setShortcut('h')
hideAction.triggered.connect(hideFun)
eMenu.addAction(hideAction)
def showFun():
sel = set(i[0] for i in self.mol.getSelection())
for i in sel:
self.mol.setAtom(i, hidden=False)
self.updateMol()
showAction = QAction('&Show atom(s)', self)
showAction.setShortcut('j')
showAction.triggered.connect(showFun)
eMenu.addAction(showAction)
eMenu.addSeparator()
def undoFun():
self.mol.undo()
self.updateMol()
self.undoAction = QAction('Undo', self)
self.undoAction.setShortcut('Ctrl+Z')
self.undoAction.triggered.connect(undoFun)
eMenu.addAction(self.undoAction)
def initFinish(self):
for m in self.molecules:
self.mlist.addItem(m.name)
for p in self.parameters:
self.plist.addItem(p["name"])
self.show()
self.mlist.setCurrentRow(self.mlist.count() - 1)
self.plist.setCurrentRow(self.plist.count() - 1)
settings = QSettings("hein09", "vipster")
g = settings.value("geometry")
w = settings.value("windowState")
if g:
self.restoreGeometry(
g if isinstance(g, QByteArray) else g.toByteArray())
if g:
self.restoreState(
w if isinstance(w, QByteArray) else w.toByteArray())
# I/O FUNCTIONS #
def newMol(self):
sender = self.sender().text()
if "Molecule" in sender:
mol = Molecule()
elif "Step" in sender:
mol = self.mol.copy()
elif "Trajectory" in sender:
mol = self.mol.copyAll()
self.molecules.append(mol)
self.mlist.addItem(mol.name)
self.mlist.setCurrentRow(self.mlist.count() - 1)
def loadMol(self):
fname = QFileDialog.getOpenFileName(self, "Open File", getcwd())
if qVersion() > '5':
fname = fname[0]
if not fname:
return
ftype = QInputDialog.getItem(self, "Choose File type", "File type:",
list(_guiInNames.keys()), 0, False)
if not ftype[1]:
return
ftype = _guiInNames[str(ftype[0])]
m, p = readFile(fname, ftype)
self.molecules.append(m)
self.mlist.addItem(m.name)
self.mlist.setCurrentRow(self.mlist.count() - 1)
if p:
self.parameters.append(p)
self.plist.addItem(p["name"])
self.plist.setCurrentRow(self.plist.count() - 1)
def saveMol(self):
fname = QFileDialog.getSaveFileName(self, "Save File", getcwd())
if qVersion() > '5':
fname = fname[0]
if not fname:
return
ftype = QInputDialog.getItem(self, "Choose File type", "File type:",
list(_guiOutNames.keys()), 0, False)
if not ftype[1]:
return
ftype = _guiOutNames[str(ftype[0])]
try:
try:
writeFile(self.mol, ftype, fname, self.param)
except TypeError as error:
pd = ParamDialog(ftype, self.parameters)
if pd.exec_():
writeFile(self.mol, ftype, fname, pd.getParam())
except Exception as error:
a = QErrorMessage(self)
a.setModal(True)
a.showMessage(error.message)
a.exec_()
def newParam(self):
if self.sender().parent() != self:
prog = _guiOutNames[str(self.sender().parent().title())]
var = str(self.sender().text())
else:
prog = _guiOutNames[str(self.sender().text())]
var = "default"
param = newParam(prog, var)
self.parameters.append(param)
self.plist.addItem(param["name"])
self.plist.setCurrentRow(self.plist.count() - 1)
def saveParam(self):
if self.param:
p = self.param
t = p["type"]
n = QInputDialog.getText(self, "Choose Name", "Name:")
if not n[1]:
return
n = str(n[0])
_paramdict[t][n] = p
_paramdict[t][n]["name"] = n
saveConfig()
def savePic(self):
fn = QFileDialog.getSaveFileName(self, "Save Screenshot", getcwd(),
"Portable Network Graphics (*.png)")
if not fn:
return
if splitext(str(fn))[1] == "":
fn += ".png"
img = self.visual.makePicture()
img.save(fn, None, 0)
def closeEvent(self, e):
settings = QSettings("hein09", "vipster")
settings.setValue("geometry", self.saveGeometry())
settings.setValue("windowState", self.saveState())
super(QMainWindow, self).closeEvent(e)
# PUBLIC UPDATE FUNCTIONS #
def updateFmt(self, fmt):
self.mol.setFmt(fmt)
self.updateMol()
def updateMol(self):
self.mol = self.molecules[self.mlist.currentRow()]
self.visual.setMol(self.mol)
self.mtable.setMol(self.mol)
self.mcell.setMol(self.mol)
self.mkpoints.setMol(self.mol)
self.pseglob.setMol(self.mol)
self.psemol.setMol(self.mol)
for tool in self.tools:
tool.setMol(self.mol)
self.fmt.blockSignals(True)
self.fmt.setCurrentIndex(fmts.index(self.mol.getFmt()))
self.fmt.blockSignals(False)
undo = self.mol.getUndo()
if undo:
self.undoAction.setText('Undo ' + undo)
self.undoAction.setEnabled(True)
else:
self.undoAction.setText('Undo')
self.undoAction.setDisabled(True)
def updateParam(self):
param = self.parameters[self.plist.currentRow()]
self.param = param
self.pedit.setParam(param)