title This is is a title distance 82.0 format FUJI beam 1033.4 1244.5 peaksfile peaks.file mcombine 2 nrspot 100 500 1000 99999 mincon 3 4 6 10 qmin 0.25 ncycle 10 sigma 0.20 10.0 90.0 spindle axis Y spindle 0.0 volume 13073.2 wavelength 0.6 2.0 resolution 1.0
Values for distance, format and beam are required; there are default values for the parameters peaksfile, mcombine, nrspot, mincon, qmin ncycle and sigma. The commands spindle axis, spindle, volume, wavelength and resolution can be given here as well, but will only be used by TRCELL and/or INDXPAT. Other parameters influencing the conic search algorithm that you might want to change, are radius and refine.
@name.inp
run nodirax
The program will start by reading the peaks file:
File opened for reading peaks: peaks.file
Number of spots read: 1098
Number of spots rejected with RADIUS criterium: 166
Number of spots accepted: 932
Search for planes: start of cycle 1
Randomly selected spots are written to file "hklpredictions"
Total number of triplets found: 1352
Start of combineplane: number of planes: 1352
End of combineplane: number of (deleted) planes: ( 885) 467
Start of rejectplane: number of planes: 467
End of rejectplane: number of planes: 285
Start of combineplane: number of planes: 285
End of combineplane: number of (deleted) planes: ( 34) 251
Start of rejectplane: number of planes: 251
End of rejectplane: number of planes: 126
Start of combineplane: number of planes: 126
End of combineplane: number of (deleted) planes: ( 1) 125
Start of rejectplane: number of planes: 125
End of rejectplane: number of planes: 39
Search for planes: start of cycle 2
Randomly selected spots are written to file "hklpredictions"
Total number of triplets found: 1278
Start of combineplane: number of planes: 1278
End of combineplane: number of (deleted) planes: ( 808) 470
Start of rejectplane: number of planes: 470
End of rejectplane: number of planes: 289
Start of combineplane: number of planes: 289
End of combineplane: number of (deleted) planes: ( 29) 260
Start of rejectplane: number of planes: 260
End of rejectplane: number of planes: 133
Start of combineplane: number of planes: 133
End of combineplane: number of (deleted) planes: ( 0) 133
Start of rejectplane: number of planes: 133
End of rejectplane: number of planes: 52
Search for planes: start of cycle 3
Randomly selected spots are written to file "hklpredictions"
Total number of triplets found: 1386
Start of combineplane: number of planes: 1386
End of combineplane: number of (deleted) planes: ( 928) 458
Start of rejectplane: number of planes: 458
End of rejectplane: number of planes: 285
Start of combineplane: number of planes: 285
End of combineplane: number of (deleted) planes: ( 34) 251
Start of rejectplane: number of planes: 251
End of rejectplane: number of planes: 111
Start of combineplane: number of planes: 111
End of combineplane: number of (deleted) planes: ( 0) 111
Start of rejectplane: number of planes: 111
End of rejectplane: number of planes: 44
Start of combineplane: number of planes: 135
End of combineplane: number of (deleted) planes: ( 28) 107
ndlv 1 6.22 56
ndlv 2 18.20 52
ndlv 3 22.61 47
ndlv 4 29.61 43
ndlv 5 15.83 34
ndlv 6 20.51 33
ndlv 7 7.69 29
ndlv 8 5.82 28
ndlv 9 16.92 27
ndlv 10 6.39 26
ndlv 11 1.15 25
ndlv 12 1.60 25
ndlv 13 14.61 24
ndlv 14 0.50 23
ndlv 15 1.92 23
ndlv 16 3.34 23
ndlv 17 12.58 23
ndlv 18 5.54 23
ndlv 19 4.54 23
ndlv 20 15.57 22
.......
ndlv 107 1.94 10
The first 20 conics are written to file "hklpredictions"
It will calculate a normalized reciprocal lattice vector ( nrlv)
for each spot position that lies within the radius
criteria, and try to group these vectors in planes. To do so,
it starts each of the ncycle cycles by selecting
nrspot spots randomly. These spots are indicated
on the image by yellow circles (press update/remove predictions twice).
The program will form all possible planes containing at least three nrlvs,
and tries to extend and combine them:
After running ncycle cycles, the program will
combine all conics having more than mcombine
spots in common, and recalculate a least-squares ndlv for each conic,
together with a value.