Example: Scaling

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Example: Scaling

In the following example, one adds $F_{part}$ to $F_{calc}$ , scales $F_{calc}$ to the same magnitude as $F_{obs}$ , and then computes $2F_{obs}-F_{calc}$ amplitudes. The phases of $F_{calc}$ will not be touched. The operations are carried out for the selected reflections only. The operation involving $F_{part}$ is necessary only when $F_{part}$ is actually used; note that the do statement does not automatically add $F_{part}$ to $F_{calc}$ .

RESOlution 8. 2.5
FWINdow 0.1 100000.
DO COMPLEX (FCALC=FCALC+FPART)
DO COMPLEX (FPART=0)
DO SCALE (FCALC=FOBS) 
DO AMPLITUDE (FCALC=2*FOBS-FCALC)

Xplor-NIH 2024-09-13