本文整理汇总了Python中Geometry.get_atom_data方法的典型用法代码示例。如果您正苦于以下问题：Python Geometry.get_atom_data方法的具体用法？Python Geometry.get_atom_data怎么用？Python Geometry.get_atom_data使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Geometry的用法示例。
在下文中一共展示了Geometry.get_atom_data方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: __init__
# 需要导入模块: import Geometry [as 别名]
# 或者: from Geometry import get_atom_data [as 别名]
class GUI:
def __init__(self):
self.window = gtk.Window(gtk.WINDOW_TOPLEVEL)
self.window.set_title ('qmcPACK Input Builder')
manager = MainManager()
self.window.add_accel_group (manager.get_accel_group())
manager.Setup()
mainMenu = manager.get_widget("/MenuBar")
mainBox = gtk.VBox()
mainBox.pack_start (mainMenu, False, False)
# Connect menu callbacks
manager.SaveAsAction.connect("activate", self.save_as_callback)
manager.SaveAction.connect("activate", self.save_callback)
self.About = GUIAboutDialog()
manager.AboutAction.connect("activate", self.about_callback)
self.window.connect("delete_event", self.delete)
notebook = gtk.Notebook()
notebook.set_tab_pos (gtk.POS_LEFT)
self.GeometryFrame = Geometry()
self.WavefunctionFrame = Wavefunction(self.GeometryFrame)
self.RunFrame = Run()
notebook.append_page (self.GeometryFrame, gtk.Label("Geometry"))
notebook.append_page (self.WavefunctionFrame, gtk.Label("Wave function"))
notebook.append_page (self.RunFrame, gtk.Label("Run"))
if (viewerOkay):
self.Viewer = StructureViewer()
notebook.append_page(self.Viewer, gtk.Label("Viewer"))
mainBox.pack_start (notebook, False, False, 5)
self.window.add (mainBox)
# Setup dialogs
buttons = (gtk.STOCK_CANCEL,gtk.RESPONSE_CANCEL,gtk.STOCK_SAVE,gtk.RESPONSE_OK)
self.SaveAsDialog = gtk.FileChooserDialog("Save qmcPACK input as", \
self.window, gtk.FILE_CHOOSER_ACTION_SAVE, buttons)
self.SaveAsDialog.hide()
self.Filename = None
self.window.show_all()
def about_callback (self, action):
self.About.run()
def save_as_callback(self, action):
if (self.SaveAsDialog.run() == gtk.RESPONSE_OK):
self.Filename = self.SaveAsDialog.get_filename()
self.write_qmcPACK(self.Filename)
self.window.set_title (basename(self.Filename))
self.SaveAsDialog.hide()
def save_callback(self, action):
if (self.Filename == None):
self.save_as_callback(action)
else:
self.write_qmcPACK (self.Filename)
def write_qmcPACK(self, filename):
impl = getDOMImplementation()
doc = impl.createDocument(None, "qmcPACK", None)
topElem = doc.documentElement
# Write out structural geometry elements
systemElem = doc.createElement("qmcsystem")
systemElem.setAttribute("dim", "3")
# Simulation cell information
cellElem = doc.createElement ("simulationcell")
latticeElem = doc.createElement ("parameter")
latticeElem.setAttribute("name", "lattice")
latticeText = doc.createTextNode("\n"+self.GeometryFrame.get_lattice_text()+" ")
latticeElem.appendChild (latticeText)
bcondsElem = doc.createElement ("bconds")
bcondsText = doc.createTextNode(" " + self.GeometryFrame.get_periodic_text() + " ")
bcondsElem.appendChild (bcondsText)
cellElem.appendChild (latticeElem)
cellElem.appendChild (bcondsElem)
# Atom position information
particleSetElem = doc.createElement ("particleset")
particleSetElem.setAttribute ("name", "i")
particleSetElem.setAttribute ("size", repr (self.GeometryFrame.get_num_atoms()))
systemElem.appendChild(cellElem)
# Ion types
ionData = self.GeometryFrame.get_atom_data()
bareIons = False
pseudoIons = False
for data in ionData:
groupElem = doc.createElement ("group")
groupElem.setAttribute("name", data[0])
chargeElem = doc.createElement("parameter")
chargeElem.setAttribute("name", "charge")
chargeElem.appendChild(doc.createTextNode(repr(data[2])))
valenceElem = doc.createElement("parameter")
valenceElem.setAttribute("name", "valence")
valenceElem.appendChild(doc.createTextNode(repr(data[2])))
zElem = doc.createElement("parameter")
zElem.setAttribute("name", "atomicnumber")
zElem.appendChild(doc.createTextNode(repr(data[1])))
groupElem.appendChild(chargeElem)
groupElem.appendChild(valenceElem)
groupElem.appendChild(zElem)
particleSetElem.appendChild (groupElem)
if ((data[3]=="Nonlocal PP") or (data[3] == "LocalPP")):
#.........这里部分代码省略.........