4.126.1 Array-Based OERMSD

double OERMSD(const float *ref, const float *fit, unsigned int size,
              bool overlay = false, double *rot = 0, double *trans = 0)
double OERMSD(const double *ref, const double *fit, unsigned int size,
              bool overlay = false, double *rot = 0, double *trans = 0)

Returns the root mean squared deviation between two sets of Cartesian coordinates. The two arrays passed in as ref and fit should be of length size*3, and should contain the Cartesian coordinates of the two objects being assesed. The boolean flag overlay indicates whether the RMSD of the two arrays in their current position is desired (false), or whether the lowest possible RMSD for the two arrays should be returned (true). If an overlay calculation is carried out, the functions can report the rotation and translation required to give this minimum RMSD. An array of length nine should be passed to the rot argument and an array of length three should be passed as the trans argument.

				OEChem - API Manual Version 1.3.1

				OEChem - API Manual Version 1.3.1