predict <xray-predict-statement> end
<xray-predict-statement> :==
mode=real|reciprocal|ff2|dtarget
Type of data to predict:
- real computes electron density map from selected coordinates.
- reciprocal computes structure factors from selected coordinates.
- ff2 computes the sum of squared atomic form factors from selected
coordinates, i.e. sum(f_i^2).
- dtarget(<reciprocal-space-object>)computes:
d target/ d<reciprocal-space-object>
note: target and dtarget(<reciprocal-space-object>) must be defined.
note: <reciprocal-space-object> will be computed from the specified
atom selection, the atom selection defined by associate is
not used.
The default data type is: real
to=<xray-object>
Destination for predicted data. Use:
- <real-space-object> for mode=real
- <reciprocal-space-object> for mode=reciprocal, mode=ff2 or mode=dtarget
If mode=reciprocal the object must be of type complex.
If mode=dtarget the object must be of type complex.
If mode=ff2 the object must be of type real.