align.cpp File Reference

#include <openbabel/babelconfig.h>
#include <vector>
#include <climits>
#include <openbabel/math/align.h>
#include <openbabel/atom.h>
#include <openbabel/oberror.h>
#include <openbabel/obiter.h>
#include <openbabel/graphsym.h>
#include <openbabel/math/vector3.h>
#include <openbabel/elements.h>
#include <Eigen/Core>
#include <Eigen/Geometry>
#include <Eigen/SVD>
#include <Eigen/LU>

Namespaces
	OpenBabel

Functions
static double	eval_horn_NR_corrxn (const vector< double > &c, const double x)
static double	QCProot (const vector< double > &coeff, double guess, const double delta)
vector< double >	CalcQuarticCoeffs (const Eigen::Matrix3d &M)

Detailed Description

Handle 3D coordinates.