On Tue, Mar 30, 2010 at 11:10 PM, Ning Shen <
[hidden email]> wrote:
> Hi, I am using swig wrapper of [openbabel][1](written in C++, and supply a
> python wrapper through swig)
>
> Below i just use it to read a molecule structure file and get the unitcell
> property of it.
> import pybel
> for molecule in pybel.readfile('pdb','./test.pdb'):
> unitcell = molecule.unitcell
> print unitcell
> |..>
> |..>
> <openbabel.OBUnitCell; proxy of <Swig Object of type 'OpenBabel::OBUnitCell
> *' at 0x17b390c0> >
>
> The unitcell has function CellMatrix(),
>
> unitcell.GetCellMatrix()
> <22> <openbabel.matrix3x3; proxy of <Swig Object of type
> 'OpenBabel::matrix3x3 *' at 0x17b3ecf0> >
>
> the OpenBabel::matrix3x3 is something like :
>
> 1 2 3
> 4 5 6
> 7 8 9
> i am wondering how to print out the contents of the matrix3*3 . I have
> tried __str__ and __repr__ with it.
>
> Any general way to stringfy the contents of a matrix wrapped by swing in
> python ?
>>> import openbabel
>>> m = openbabel.matrix3x3()
>>> for i in range(3):
... for j in range(3):
... m.Set(i, j, 3*i+j)
...
>>> for i in range(3):
... print m.Get(i, 0), m.Get(i, 1), m.Get(i, 2)
...
0.0 1.0 2.0
3.0 4.0 5.0
6.0 7.0 8.0
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