Log-polar coordinates

About: Log-polar coordinates is a research topic. Over the lifetime, 1349 publications have been published within this topic receiving 38861 citations. The topic is also known as: logarithmic polar coordinates.

Closed-form solution of absolute orientation using unit quaternions

Abstract: Finding the relationship between two coordinate systems using pairs of measurements of the coordinates of a number of points in both systems is a classic photogrammetric task . It finds applications i n stereoph and in robotics . I present here a closed-form solution to the least-squares problem for three or more paints . Currently various empirical, graphical, and numerical iterative methods are in use . Derivation of the solution i s simplified by use of unit quaternions to represent rotation . I emphasize a symmetry property that a solution to thi s problem ought to possess . The best translational offset is the difference between the centroid of the coordinates i n one system and the rotated and scaled centroid of the coordinates in the other system . The best scale is equal to th e ratio of the root-mean-square deviations of the coordinates in the two systems from their respective centroids . These exact results are to be preferred to approximate methods based on measurements of a few selected points . The unit quaternion representing the best rotation is the eigenvector associated with the most positive eigenvalue o f a symmetric 4 X 4 matrix . The elements of this matrix are combinations of sums of products of correspondin g coordinates of the points .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Abstract: A redundant internal coordinate system for optimizing molecular geometries is constructed from all bonds, all valence angles between bonded atoms, and all dihedral angles between bonded atoms. Redundancies are removed by using the generalized inverse of the G matrix; constraints can be added by using an appropriate projector. For minimizations, redundant internal coordinates provide substantial improvements in optimization efficiency over Cartesian and nonredundant internal coordinates, especially for flexible and polycyclic systems. Transition structure searches are also improved when redundant coordinates are used and when the initial steps are guided by the quadratic synchronous transit approach. © 1996 by John Wiley & Sons, Inc.

Closed-form solution of absolute orientation using orthonormal matrices

Abstract: Finding the relationship between two coordinate systems by using pairs of measurements of the coordinates of a number of points in both systems is a classic photogrammetric task. The solution has applications in stereophotogrammetry and in robotics. We present here a closed-form solution to the least-squares problem for three or more points. Currently, various empirical, graphical, and numerical iterative methods are in use. Derivation of a closed-form solution can be simplified by using unit quaternions to represent rotation, as was shown in an earlier paper [ J. Opt. Soc. Am. A4, 629 ( 1987)]. Since orthonormal matrices are used more widely to represent rotation, we now present a solution in which 3 × 3 matrices are used. Our method requires the computation of the square root of a symmetric matrix. We compare the new result with that obtained by an alternative method in which orthonormality is not directly enforced. In this other method a best-fit linear transformation is found, and then the nearest orthonormal matrix is chosen for the rotation. We note that the best translational offset is the difference between the centroid of the coordinates in one system and the rotated and scaled centroid of the coordinates in the other system. The best scale is equal to the ratio of the root-mean-square deviations of the coordinates in the two systems from their respective centroids. These exact results are to be preferred to approximate methods based on measurements of a few selected points.

Calculating free energies using average force

Abstract: A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.