I am still very new to python, but I need to interface with some software that is written as a bunch of python modules (.py files in case I incorrectly identified them as "modules.") This program has some very useful and complicated functions that I really cannot feasibly hack (if nothing else, because every time I update the software, I will have to re-hac开发者_C百科k everything.)
I have a python script that looks like this:
from software import thingfromsoftware
def mything(x,y,someboolean=True,etc)
var=thingfromsoftware(x,y)
#....code....
setattr(var, 'dimensions', somearraything)
return(var)
Then, if I try:
result=mything(4,5)
then result
correctly contains the values of all the attributes first assigned to it via thingfromsoftware
but result.dimensions
has not been assigned (has no attribute "dimensions"
)
The goal is to store the dimensions
of every result
computed and configured by myfunctionthing
in some semi-coherent manner.
Real code (upon request)
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)
You're doing
tube=io.read(str(name))
if
TYPE!='bare'
So in that case you wouldn't get the dimensions. Could this be why you're having the problem?
Also, have you tried just doing
tube.dimensions = [tube.get_cell()[0, 0] / 2, tube.get_cell()[-1,-1]]
instead of setattr
? It's only needed when the name of the attribute to change is stored in a variable name.
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