Helper function to compare vectors with tolerance

* Calculate the components of the gradient for the angle a-b-c using atan2. * @return the angle between a-b-c in radians or 0.0 if ill-defined */

* Calculate the dihedral angle between four points in space. * @param v1 The first point. * @param v2 The second point. * @param v3 The third point

* Grab the first column of a matrix for std::vector<double> conversion * @param matrix The matrix to convert * @return The first column of the matri

* Accept a visit from our friendly visitor. */

* Calculate the components of the gradient for the dihedral i-j-k-; * @return the torsion angle around i-j-k-l in radians */

* The `obabel` executable used by the process. */

* Calculate the angle between three points in space. * @param v1 The first point. * @param v2 The second point (vertex). * @param v3 The third poin

* @brief Get the file format options, can be used to change file IO. * @return The options set for the reader (defaults to empty). */

* Set the constraint value (distance, angle, dihedral) * @param value The value of the constraint, either Angstrom for distance or * radians)

Qt calls this for multiple "roles" across row / columns in the index we also combine multiple types into this class, so lots of special cases

Compare interatomic distances rather than absolute positions since internal->Cartesian reconstruction may differ in orientation

* Calculate the Wilson out-of-plane angle for a central atom. * Uses the Wilson angle definition: * sin(chi) = (u1 x u2) . u3 / |u1 x u2| * where

* The render pass in which this drawable should be rendered. * @sa Rendering::RenderPass * @{ */

* @return True if @a atomicNumber denotes a custom element type. */

* @param index array position to delete * if the index is valid swap it with the last position and pop back. * This function does not preserve t