confsearch.cpp File Reference

#include <openbabel/babelconfig.h>
#include <openbabel/atom.h>
#include <openbabel/bond.h>
#include <openbabel/forcefield.h>
#include <openbabel/rotamer.h>
#include <openbabel/rotor.h>
#include <openbabel/math/align.h>
#include <openbabel/tree/tree.hh>
#include <openbabel/tree/tree_util.hh>
#include <openbabel/math/vector3.h>
#include <openbabel/elements.h>
#include <float.h>
#include <algorithm>
#include <limits.h>
#include <iomanip>

Namespaces
	OpenBabel

Functions
bool	sortpred_b (const OBDiversePoses::PosePair &a, const OBDiversePoses::PosePair &b)
std::vector< vector3 >	GetHeavyAtomCoords (const OBMol *mol, const std::vector< vector3 > &all_coords)
void	UpdateConformersFromTree (OBMol *mol, std::vector< double > &energies, OBDiversePoses *divposes, bool verbose)

Detailed Description

Conformer searching routines.