本文整理汇总了Python中MolKit.molecule.AtomSet.setStringRepr方法的典型用法代码示例。如果您正苦于以下问题：Python AtomSet.setStringRepr方法的具体用法？Python AtomSet.setStringRepr怎么用？Python AtomSet.setStringRepr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MolKit.molecule.AtomSet的用法示例。
在下文中一共展示了AtomSet.setStringRepr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: MoleculeViewer
# 需要导入模块: from MolKit.molecule import AtomSet [as 别名]
# 或者: from MolKit.molecule.AtomSet import setStringRepr [as 别名]
#.........这里部分代码省略.........
if self.hasGui:
Molecule.configureProgressBar = self.GUI.progressBarConf
Molecule.updateProgressBar = self.GUI.progressBarUpd
spChar=['?','*','.','$','#',':','-',',']
## spChar=['?','*','.','$','#',':','_',',']
for item in spChar:
newmol.name = replace(newmol.name,item,'_')
## newmol.name = replace(newmol.name,item,'-')
if len(self.Mols) > 0:
if newmol.name in self.Mols.name:
if ask==1:
from mglutil.gui.InputForm.Tk.gui import InputFormDescr
idf = self.ifd = InputFormDescr(title = '')
idf.append({'widgetType':Pmw.EntryField,
'name':'newmol',
'required':1,
'wcfg':{'labelpos':'w',
'label_text':'New Name: ',
'validate':None,
'value':'%s-%d'%(newmol.name,
len(self.Mols))},
'gridcfg':{'sticky':'we'}})
vals = self.getUserInput(idf)
if len(vals)>0:
assert not vals['newmol'] in self.Mols.name
newmol.name = vals['newmol']
else:
return None
else:
newmol.name='%s_%d'%(newmol.name,len(self.Mols))
newmol.allAtoms.setStringRepr(newmol.full_name()+':::')
# provide hook for progress bar
# old code: newmol.allAtoms._bndIndex_ = range(len(newmol.allAtoms))
allAtomsLen = len(newmol.allAtoms)
if allAtomsLen == 0:
import warnings
warnings.warn("%s is empty molecule cannot add it to the viewer"%newmol.name)
return None
if self.hasGui:
self.GUI.configureProgressBar(init=1, mode='increment',
max=allAtomsLen,
labeltext='add molecule to viewer')
i = 0
for a in newmol.allAtoms:
a._bndIndex_ = i
if self.hasGui:
self.GUI.updateProgressBar()
i = i + 1
g = None
if self.hasGui:
g = MolGeomContainer( newmol, self )
# addObject calls updateProgressBar on its own
self.addObject('mol%s'%len(self.Mols), newmol, g)
self.Mols.setStringRepr(self.Mols.full_name())
# add object to visionAPI (to add them as nodes to Vision library)
if self.visionAPI:
self.visionAPI.add(newmol, newmol.name, kw={
'molecule':newmol,