Figure 8
Structure-factor trajectories generated by the RRR algorithm (β = 0.8) following global convergence to the solution (test case 4bsj). Structure-factor trajectories for 15 individual acentric terms are displayed as in Fig. 7. Initial iterations of the trajectory are displayed in gray, while the final 30 iterations of each trajectory, which are representative of behavior following global convergence to the solution, are displayed in red. The trajectories following convergence (red points) are summarized via the fit of a bivariate probability density function. Isocontours of the PDF are displayed together with the model-derived structure factors, as in Fig. 7(c). (a) The large terms, displayed in the top row, fall in the 90th to 100th percentile of the measured amplitude distribution. (b) The intermediate terms, displayed in the middle row, fall in the 45th to 55th percentile of the measured amplitude distribution. (c) The small terms, displayed in the bottom row, fall in the 0th to 10th percentile of the measured amplitude distribution. Note that the scale for the amplitude is different for the large, intermediate and small terms to facilitate visualization. |