 |
|
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| plimit | specify peak search parameters |
| PEKPIK | Option | Code | Arg | Def | |
| input map file |
|
|
file extension e |
map
|
|
output peaks as
atomlines |
npun
|
no output | |||
|
atomlines to
pch
|
||||
| output peaks to bdf |
sfil
|
write peaks to
pek
|
|||
|
no output to
pek
|
||||
| use symmetry in peak search |
sym
|
use all symops | |||
|
no symops | ||||
| search for peaks or holes |
nhol
|
peaks only | |||
|
holes only |
| plimit | 1 | min point density used in peak search [a] | |
| The following defaults apply, according to FOURR map type. | |||
COEF=
1.0PATT=
10.0EPAT=
5.0VECT=
2.0
|
|||
EMAP=
2.0FOBS=
1.0FDIF=
0.25FCAL=
1.0
|
|||
| 2 | min separation of resolved peaks in Ĺ |
0.75
|
|
| 3 | max peaks output |
50
|
|
| or 2*(non-H atoms) | |||
[a] Automatically adjusted after searching first layer. | |||
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