Used only when the file supplies neither |Fo| nor an Lp column
and sHarko has to compute Lp itself.
High resolution grid
?Off: 64³ grid. On: 128³ — eight times the voxels,
memory and time.
The transform needs a power-of-two grid, so these are the only two
useful settings. sHarko raises the grid further on its own if the data reach an index high
enough that 128 would alias one reflection onto another; the grid actually used is shown
below.
Grid: 64³ (not yet calculated)
No atoms added.
Generation0 / 0
Best fitness0.000
Elapsed / rate0.0s / --
GPU: not initialized
Patterson map slices
Observed
----
Calculated
----
Difference (obs − calc)
----
Superposition
----
—
Vectors → sites
Peaks in the Patterson map are interatomic vectors. Those lying on a Harker
section are decoded into candidate atom positions, and positions that agree
across several sections are merged into the consolidated list used as the starting
point for the swarm.
1 · Patterson peaks
vectors (u,v,w)
#
σ
u
v
w
2 · Harker solutions
positions from one section each
Section
x
y
z
3 · Consolidated
agreed across sections
#
x
y
z
n
Proposed structure
edited
Atoms in cell—
Shortest contact—
Cell mass—
Fitness evolution
Asymmetric unit
?The independent atoms. Editing a coordinate
regenerates every symmetry equivalent, redraws the structure, rechecks contacts
and changes what Save CIF writes.
Fractional coordinates; values outside
0–1 are wrapped back into the cell.