def _build_ui(self):
layout = QGridLayout()
layout.setContentsMargins(0, 0, 0, 0)
layout.setSpacing(0)
self.tree = QTreeWidget()
self.tree.setSelectionMode(QTreeWidget.ExtendedSelection)
self.tree.setHeaderLabels([
"name", "status", "server", "prioritize", "kill", "delete",
"browse"
])
self.tree.setUniformRowHeights(True)
self.tree.setColumnWidth(0, 150)
layout.addWidget(self.tree, 0, 0, 6, 1, Qt.AlignTop)
row = 0
pause_button = QPushButton(
"pause new jobs"
if not self.session.seqcrow_job_manager.paused else "resume jobs")
pause_button.setCheckable(True)
pause_button.clicked.connect(lambda check: pause_button.setText(
"pause new jobs" if not check else "resume jobs"))
pause_button.setChecked(self.session.seqcrow_job_manager.paused)
pause_button.clicked.connect(self.pause_queue)
layout.addWidget(pause_button, row, 1, 1, 1, Qt.AlignTop)
row += 1
open_button = QPushButton("open structure")
open_button.clicked.connect(self.open_jobs)
layout.addWidget(open_button, row, 1, 1, 1, Qt.AlignTop)
row += 1
log_button = QPushButton("log")
log_button.clicked.connect(self.open_log)
layout.addWidget(log_button, row, 1, 1, 1, Qt.AlignTop)
row += 1
output_button = QPushButton("raw output")
output_button.clicked.connect(self.open_output)
layout.addWidget(output_button, row, 1, 1, 1, Qt.AlignTop)
row += 1
refresh_button = QToolButton()
refresh_button.setSizePolicy(QSizePolicy.Fixed,
QSizePolicy.MinimumExpanding)
refresh_button.setToolButtonStyle(Qt.ToolButtonTextBesideIcon)
refresh_button.setIcon(
QIcon(refresh_button.style().standardIcon(
QStyle.SP_BrowserReload)))
refresh_button.setText('check jobs')
refresh_button.clicked.connect(
lambda *args: self.session.seqcrow_job_manager.triggers.
activate_trigger(JOB_QUEUED, "refresh"))
layout.addWidget(refresh_button, row, 1, 1, 1, Qt.AlignTop)
row += 1
for i in range(0, row - 1):
layout.setRowStretch(i, 0)
layout.setRowStretch(row - 1, 1)
layout.setColumnStretch(0, 1)
layout.setColumnStretch(1, 0)
self.tool_window.ui_area.setLayout(layout)
self.tool_window.manage(None)
def __init__(self, *args, initial_elements=[], select_multiple=True, **kwargs):
super().__init__(*args, **kwargs)
layout = QGridLayout(self)
layout.setContentsMargins(0, 0, 0, 0)
self._elements = {ele: ElementButton(ele) for ele in ELEMENTS if not any(ele == x for x in ['Bq', 'X'])}
for ele in self._elements.keys():
self._elements[ele].setTristate(False)
if select_multiple:
self._elements[ele].stateChanged.connect(lambda state, ele=ele: self.elementSelectionChanged.emit())
else:
self._elements[ele].stateChanged.connect(lambda state, ele=ele: self._single_ele_clicked(state, ele))
elements_widget = QWidget()
elements_layout = QGridLayout(elements_widget)
elements_layout.setContentsMargins(0, 0, 0, 0)
elements_layout.addWidget(self._elements['H'], 0, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['He'], 0, 17, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Li'], 1, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Be'], 1, 1, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['B'], 1, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['C'], 1, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['N'], 1, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['O'], 1, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['F'], 1, 16, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ne'], 1, 17, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Na'], 2, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Mg'], 2, 1, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Al'], 2, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Si'], 2, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['P'], 2, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['S'], 2, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cl'], 2, 16, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ar'], 2, 17, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['K'], 3, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ca'], 3, 1, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Sc'], 3, 2, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ti'], 3, 3, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['V'], 3, 4, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cr'], 3, 5, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Mn'], 3, 6, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Fe'], 3, 7, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Co'], 3, 8, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ni'], 3, 9, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cu'], 3, 10, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Zn'], 3, 11, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ga'], 3, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ge'], 3, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['As'], 3, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Se'], 3, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Br'], 3, 16, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Kr'], 3, 17, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Rb'], 4, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Sr'], 4, 1, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Y'], 4, 2, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Zr'], 4, 3, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Nb'], 4, 4, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Mo'], 4, 5, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Tc'], 4, 6, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ru'], 4, 7, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Rh'], 4, 8, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pd'], 4, 9, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ag'], 4, 10, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cd'], 4, 11, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['In'], 4, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Sn'], 4, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Sb'], 4, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Te'], 4, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['I'], 4, 16, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Xe'], 4, 17, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cs'], 5, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ba'], 5, 1, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Hf'], 5, 3, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ta'], 5, 4, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['W'], 5, 5, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Re'], 5, 6, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Os'], 5, 7, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ir'], 5, 8, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pt'], 5, 9, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Au'], 5, 10, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Hg'], 5, 11, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Tl'], 5, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pb'], 5, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Bi'], 5, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Po'], 5, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['At'], 5, 16, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Rn'], 5, 17, Qt.AlignLeft | Qt.AlignTop)
if 'Fr' in ELEMENTS:
elements_layout.addWidget(self._elements['Fr'], 6, 0, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ra'], 6, 1, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Rf'], 6, 3, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Db'], 6, 4, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Sg'], 6, 5, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Bh'], 6, 6, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Hs'], 6, 7, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Mt'], 6, 8, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ds'], 6, 9, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Rg'], 6, 10, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cn'], 6, 11, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Nh'], 6, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Fl'], 6, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Mc'], 6, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Lv'], 6, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ts'], 6, 16, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Og'], 6, 17, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['La'], 7, 2, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ce'], 7, 3, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pr'], 7, 4, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Nd'], 7, 5, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pm'], 7, 6, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Sm'], 7, 7, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Eu'], 7, 8, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Gd'], 7, 9, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Tb'], 7, 10, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Dy'], 7, 11, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Ho'], 7, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Er'], 7, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Tm'], 7, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Yb'], 7, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Lu'], 7, 16, Qt.AlignLeft | Qt.AlignTop)
if 'Ac' in ELEMENTS:
elements_layout.addWidget(self._elements['Ac'], 8, 2, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Th'], 8, 3, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pa'], 8, 4, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['U'], 8, 5, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Np'], 8, 6, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Pu'], 8, 7, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Am'], 8, 8, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cm'], 8, 9, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Bk'], 8, 10, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Cf'], 8, 11, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Es'], 8, 12, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Fm'], 8, 13, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Md'], 8, 14, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['No'], 8, 15, Qt.AlignLeft | Qt.AlignTop)
elements_layout.addWidget(self._elements['Lr'], 8, 16, Qt.AlignLeft | Qt.AlignTop)
if select_multiple:
organic_button = QPushButton("organic chemists'")
organic_button.setCheckable(True)
organic_button.clicked.connect(self._select_ochem)
#layout.addWidget(organic_button, 9, col, Qt.AlignTop)
z_lt_37_button = QPushButton("H-Kr")
z_lt_37_button.setCheckable(True)
z_lt_37_button.clicked.connect(self._select_z_lt_37)
layout.addWidget(z_lt_37_button, 9, 0, Qt.AlignTop)
z_ge_37_button = QPushButton("row 5+")
z_ge_37_button.setCheckable(True)
z_ge_37_button.clicked.connect(self._select_z_ge_37)
layout.addWidget(z_ge_37_button, 9, 1, Qt.AlignTop)
z_le_86_button = QPushButton("H-Rn")
z_le_86_button.setCheckable(True)
z_le_86_button.clicked.connect(self._select_z_le_86)
layout.addWidget(z_le_86_button, 9, 2, Qt.AlignTop)
tm_button = QPushButton("transition metals")
tm_button.setCheckable(True)
tm_button.clicked.connect(self._select_tm)
layout.addWidget(tm_button, 9, 3, Qt.AlignTop)
all_button = QPushButton("all")
all_button.clicked.connect(self._select_all)
all_button.clicked.connect(lambda *args: organic_button.setChecked(False))
all_button.clicked.connect(lambda *args: tm_button.setChecked(False))
all_button.clicked.connect(lambda *args: organic_button.setChecked(False))
all_button.clicked.connect(lambda *args: z_lt_37_button.setChecked(False))
all_button.clicked.connect(lambda *args: z_ge_37_button.setChecked(False))
all_button.clicked.connect(lambda *args: z_le_86_button.setChecked(False))
layout.addWidget(all_button, 10, 0, Qt.AlignTop)
invert = QPushButton("invert")
invert.clicked.connect(self._invert)
invert.clicked.connect(lambda *args: organic_button.setChecked(False))
invert.clicked.connect(lambda *args: tm_button.setChecked(False))
invert.clicked.connect(lambda *args: organic_button.setChecked(False))
invert.clicked.connect(lambda *args: z_lt_37_button.setChecked(False))
invert.clicked.connect(lambda *args: z_ge_37_button.setChecked(False))
invert.clicked.connect(lambda *args: z_le_86_button.setChecked(False))
layout.addWidget(invert, 10, 2, Qt.AlignTop)
clear = QPushButton("clear")
clear.clicked.connect(self._clear)
clear.clicked.connect(lambda *args: organic_button.setChecked(False))
clear.clicked.connect(lambda *args: tm_button.setChecked(False))
clear.clicked.connect(lambda *args: organic_button.setChecked(False))
clear.clicked.connect(lambda *args: z_lt_37_button.setChecked(False))
clear.clicked.connect(lambda *args: z_ge_37_button.setChecked(False))
clear.clicked.connect(lambda *args: z_le_86_button.setChecked(False))
layout.addWidget(clear, 10, 1, Qt.AlignTop)
reset = QPushButton("reset")
reset.clicked.connect(self._reset)
reset.clicked.connect(lambda *args: organic_button.setChecked(False))
reset.clicked.connect(lambda *args: tm_button.setChecked(False))
reset.clicked.connect(lambda *args: organic_button.setChecked(False))
reset.clicked.connect(lambda *args: z_lt_37_button.setChecked(False))
reset.clicked.connect(lambda *args: z_ge_37_button.setChecked(False))
reset.clicked.connect(lambda *args: z_le_86_button.setChecked(False))
layout.addWidget(reset, 10, 3, Qt.AlignTop)
layout.addWidget(elements_widget, 0, 0, 7, 4, Qt.AlignLeft | Qt.AlignTop)
self.setSelectedElements(initial_elements)
self._initial_elements = initial_elements
layout.setRowStretch(0, 0)
layout.setRowStretch(1, 0)
layout.setRowStretch(2, 0)
layout.setRowStretch(3, 0)
layout.setRowStretch(4, 0)
layout.setRowStretch(5, 0)
layout.setRowStretch(6, 0)
layout.setRowStretch(7, 0)
layout.setRowStretch(8, 0)
layout.setRowStretch(9, 0)
layout.setRowStretch(10, 1)
layout.setColumnStretch(0, 0)
layout.setColumnStretch(1, 1)
layout.setColumnStretch(2, 1)
layout.setColumnStretch(3, 1)
else:
layout.addWidget(elements_widget)
if len(initial_elements) > 0:
self.setSelectedElements([initial_elements[0]])
self._initial_elements = [initial_elements[0]]
