Re: [OpenBabel-scripting] OBMol.Rotate() using python wrapper

[Noel O'B. <bao...@gm...>]

It may also be possible to create a C array directly from python as
described in:

http://www.swig.org/Doc1.3/Python.html#Python_nn48
http://www.swig.org/Doc1.3/Library.html#Library_nn5

This is probably a better option than that described in my previous email.

Noel

On 28/11/06, Noel O'Boyle <bao...@gm...> wrote:
> Hello again Adam!
>
> You're right. With the latest SWIG and on Windows, I get a slightly
> more helpful error message:
>
> Traceback (most recent call last):
>   File "<stdin>", line 1, in ?
>   File "C:\Python24\Lib\site-packages\openbabel.py", line 1959, in Rotate
>     def Rotate(*args): return _openbabel.OBMol_Rotate(*args)
> NotImplementedError: Wrong number of arguments for overloaded function 'OBMol_Ro
> tate'.
>   Possible C/C++ prototypes are:
>     Rotate(double const [3][3])
>     Rotate(double const [9])
>     Rotate(double const [9],int)
>
> Overloaded functions are not the problem. The problem is that there is
> no easy way to pass a C array as a parameter. I think the answer can
> be found in:
> http://www.swig.org/Doc1.3/Python.html#Python_nn41
>
> In short, either mol.cpp or openbabel-python.i needs to be edited to
> be some new functionality.
>
> Noel
>
>
> On 27/11/06, Adam Tenderholt <a-t...@st...> wrote:
> > Anyone have pointers on how to use the OBMol.Rotate() function from
> > Python? I tried passing a list of 9 doubles, but got the error
> > "NotImplementedError: No matching function for overloaded
> > 'OBMol_Rotate' ". Any help would be appreciated.
> >
> > Adam
> >
> >
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