#include "matrix.h" #ifndef QUATALIGN_FUNCS #define QUATALIGN_FUNCS void TRED2(double** A, int n, double* d, double* e); void TQLI(double* d, double* e, int n, double** z); void QuatAlign(double* frameI, double* frameII, int num_atoms, double* mass, int m, dmat *U); double WeightRMSD(double* mola, double* molb, double* mass, int m, int natom); #endif