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我对 python 还是很陌生，但是我需要与一些编写为一堆 python 模块的软件（.py 文件，以防我错误地将它们识别为“模块”。）这个程序有一些非常有用和复杂的功能我真的无法破解（如果没有别的，因为每次更新软件时，我都必须重新破解所有内容。）

我有一个看起来像这样的 python 脚本：

from software import thingfromsoftware
def mything(x,y,someboolean=True,etc)
    var=thingfromsoftware(x,y)
    #....code....
    setattr(var, 'dimensions', somearraything)
    return(var)

然后，如果我尝试：

result=mything(4,5)

然后result正确包含首先分配给它thingfromsoftware但result.dimensions尚未分配的所有属性的值 ( has no attribute "dimensions")

目标是以某种半连贯的方式存储dimensions每个result计算和配置的。myfunctionthing

真实代码（根据要求）

from ase.structure import nanotube
from ase import Atoms, view, io
from numpy import *
from Avogadro import Molecule, MoleculeFile
import cPickle as pickle
import os


def make_nanotube(n,m,length=1,TYPE='free'):
    #This will set up leads so transport occures along the z axis and leads are aligned along the y axis (so they may be separated along the x axis.)

    os.chdir("/tmp")

    print 'Making ('+str(n)+','+str(m)+') nanotube with '+str(length)+" unit cell as "+str(TYPE)
    tube = nanotube(n, m, length=length, bond=1.420, symbol='C')
    center=tube.get_center_of_mass()
    name='tube:('+str(n)+', '+str(m)+'):unit cells:'+str(length)+':'+str(TYPE)+'.xyz'
    io.write(str(name), tube)

    print 'Computing bonds'
    mol = MoleculeFile.readMolecule(str(name))

    RELOAD=0
    for atom in mol.atoms[:]:
        if len(atom.bonds)<2 and atom.pos[-1]<center[-1]:
            print 'Relocating atom '+str(atom.index)+' from '+str(atom.pos[-1])+' to '+str(tube.get_cell()[-1, -1] + atom.pos[-1])
            tube.positions[atom.index, -1] += tube.get_cell()[-1, -1]
            RELOAD=1

    print 'Orienting tube'
    tip_atom=tube.get_positions()[:, -1].argmax() #the tip on the right (farther) end
    tip=tube.get_positions()[tip_atom]
    tube.rotate(append(tip[:-1], 0), append(center[0], zeros(2)), center=center) #rotate so that the tip is slanted toward x-axis (center[0],0,0)
    tube.center()
    setattr(tube, 'dimensions', [tube.get_cell()[0, 0]/2,tube.get_cell()[-1,-1]])
    cell=tube.get_cell()

    if TYPE!='bare':
        if RELOAD==1:
            print 'Recomputing bonds'
            io.write(str(name), tube)
            mol = MoleculeFile.readMolecule(str(name))

        print 'Adding hydrogens'
        mol.addHydrogens()

        if TYPE=='left lead':
            print 'Removing hydrogens from the right side'
            for atom in mol.atoms[:]:
                if atom.pos[2]<center[2]:
                    mol.removeHydrogens(atom)
        elif TYPE=='right lead':
            print 'Removing hydrogens from the left side'
            for atom in mol.atoms[:]:
                if atom.pos[2]>center[2]:
                    mol.removeHydrogens(atom)
        MoleculeFile.writeMolecule(mol,str(name))
        tube=io.read(str(name))
    else:
        tube.set_cell(cell)
    return(tube)
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1 回答 1

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你正在做的

tube=io.read(str(name))

如果

TYPE!='bare'

因此，在这种情况下，您将无法获得尺寸。这可能是您遇到问题的原因吗？

另外，你有没有试过做

tube.dimensions = [tube.get_cell()[0, 0] / 2, tube.get_cell()[-1,-1]]

而不是setattr？仅当要更改的属性名称存储在变量名称中时才需要。

于 2011-08-09T19:33:18.513 回答