Re: [Open Babel] Getting atoms which i can feed to SetTorsion

[Pranav]

So , I tried a lot and wrote one code from the reference provided by
different class descriptors 
But whenever i try to compute all possible co ordinates , the system crashes
:/

CODE:

> #include
> <iostream>
> #include
> &lt;
> openbabel/obconversion.h
> &gt;
> #include
> &lt;
> openbabel/mol.h
> &gt;
> #include
> &lt;
> openbabel/rotor.h
> &gt;
> using namespace std;
> using namespace OpenBabel;
> 
> int main()
> {
>     OBConversion conv;
>     conv.SetInFormat("sdf");
> 
>     OBMol mol;
>     conv.ReadFile(&mol,"Ralo.sdf");
> 
>     unsigned int numCoords=mol.NumAtoms()*3;
>     double *coords=mol.GetCoordinates();
> 
>     OBRotor rotor;
>     rotor.SetBond(mol.GetBond(1));                  //I need index of
> rotatable bond to perform this. how can i ?!
> 
>     std::vector
> <double>
>  angles;
>     for(unsigned int i=0;i<=180;i=i+36)
>     {
>         angles.push_back(i);
>     }
> 
>     rotor.SetTorsionValues(angles);
> 
>     rotor.Precompute(coords);     //= Whenever i add this step , core
> dumps.
> 
>     return 0;
> }

I took small molecule and brute forced all bonds possible in index , still
the core dumped... 
Can anyone help,

Thanks ,
Pranav



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