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Hi together,
After my last problem with mosflm dataset assignments (which seems to be
connected to a problem in the mtz library and as far as I know there is
no solution, yet.), I have another problem with dataset names/numbers.
I try to rename and rebatch several datasets. As far as I can tell, the
rebatching works, but the dataset information gets corrupted. I.e. all
datasets originating from one file are assigned to only one dataset.
This also means that individual cell and wavelength information gets
lost. Apparently, all batches expected are in the file, I just get
uncomfortable as it may also be possible that the batch numbers get
mangled (assigned to the wrong images).
A workaround I can think of would be to write individual files.
My question (in different wordings): Is this an evil bug (that's what I
am thinking)? Is rebatch intended to be run only on mtz-files of single
datasets (i.e. directly out of mosflm)? I'm using previously sorted
mtz-files (containing 1 to 3 datasets) to try some different ways of
processing and found it more convenient to start the rebatching from
single files.
I paste the comfile and the beginning of the mtzdump below. The dump is
from a file containing all intermediate files sorted together, but I
confirmed that the problem exists already in the intermediate files.
It's not sortmtz that screws things up.
Thanks,
Jens
#!/bin/csh -f
rebatch hklin Lm20-1_sorted.mtz \
hklout 201-201.mtz <<+
pname lm xname merge dname 201p
Batch 1 to 280 add 0
+
rebatch hklin Lm20-1_sorted.mtz \
hklout 201-mrg.mtz <<+
pname lm xname merge dname mrg
Batch 1 to 280 add 1000
+
rebatch hklin F5_2_sorted.mtz \
hklout F05-f05.mtz <<+
batch 1 to 270 pname lm xname merge dname f05p
batch 1000 to 1270 pname lm xname merge dname f05r
batch 1 to 90 add 2000
batch 181 to 270 add 3000
batch 1001 to 1090 add 4000
batch 1181 to 1270 add 5000
+
rebatch hklin F5_2_sorted.mtz \
hklout F05-mrg.mtz <<+
!batch 1 to 270 incldude
batch 1 to 270 pname lm xname merge dname mrg
batch 1000 to 1270 pname lm xname merge dname mrg
batch 1 to 90 add 6000
batch 181 to 270 add 7000
batch 1001 to 1090 add 8000
batch 1181 to 1270 add 9000
+
# p1-10001 to 10180
# p2-11001 to 11180
# r1-12001 to 12180
# r2-13001 to 13180
rebatch hklin Lm15-3_sorted.mtz \
hklout 153-153.mtz <<+
batch 1 to 1999 pname lm xname merge dname 153p
batch 2000 to 3999 pname lm xname merge dname 153r
batch 1 to 3999 add 10000
+
# p1-14001 to 14180
# p2-15001 to 15180
# r1-16001 to 16180
# r2-17001 to 17180
rebatch hklin Lm15-3_sorted.mtz \
hklout 153-mrg.mtz <<+
batch 1 to 1999 pname lm xname merge dname mrg
batch 2000 to 3999 pname lm xname merge dname mrg
batch 1 to 3999 add 14000
+
# p1 18001 to 18180
# p2 19001 to 19180
# i1 20001 to 20180
# i2 21001 to 21180
# r1 22001 to 22180
# r2 23001 to 23180
rebatch hklin Lm16-3sorted.mtz \
hklout 163-163.mtz <<+
batch 1 to 1999 pname lm xname merge dname 163p
batch 2001 to 3999 pname lm xname merge dname 163i
batch 4001 to 5999 pname lm xname merge dname 163r
batch 1 to 5999 add 18000
+
sortmtz hklout merge.mtz <<+
H K L M/ISYM BATCH
201-201.mtz
201-mrg.mtz
F05-f05.mtz
F05-mrg.mtz
153-153.mtz
153-mrg.mtz
163-163.mtz
+
MTZ-header info
<snip>
Logical Name: HKLIN Filename: merge.mtz
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename:
/usr/local/cryst/coot/share/coot/syminfo.lib
* Title:
.
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 5
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
Lm20-1_2
peak
93.5943 160.0490 293.6910 90.0000 90.0000 90.0000
0.97960
2 lm
merge
f05r
93.7919 159.5906 294.3312 90.0000 90.0000 90.0000
0.97954
3 lm
merge
mrg
93.7919 159.5906 294.3312 90.0000 90.0000 90.0000
0.97960
4 lm
merge
153r
93.7919 159.5906 294.3312 90.0000 90.0000 90.0000
0.97960
5 lm
merge
163r
93.7919 159.5906 294.3312 90.0000 90.0000 90.0000
0.97960
* Number of Columns = 18
* Number of Reflections = 3662582
* Missing value set to NaN in input mtz file
* Number of Batches = 3800
<snip>
Col Sort Min Max Num % Mean Mean Resolution
Type Column
num order Missing complete abs. Low
High label
1 ASC 0 19 0 100.00 6.3 6.3 146.85 4.79
H H
2 NONE 0 33 0 100.00 9.4 9.4 146.85 4.79
H K
3 NONE 0 58 0 100.00 19.5 19.5 146.85 4.79
H L
4 NONE 1 264 0 100.00 238.5 238.5 146.85 4.79
Y M/ISYM
5 NONE 1 23180 0 100.00 11292.3 11292.3 146.85 4.79
B BATCH
