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 > < > openbabel/obconversion.h > > > #include > < > openbabel/mol.h > > > #include > < > openbabel/rotor.h > > > 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 -- View this message in context: http://forums.openbabel.org/Getting-atoms-which-i-can-feed-to-SetTorsion-tp4658695p4658719.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss