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Problems with dmmulti
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Hi All,
I have a 2 domain protein in 2 crystal forms. I tried to average them
using separate masks for each domain, in dmmulti. It appears that all the
input data is read in but then i get a compiler error - floating invalid.
The last few lines of the log as well my input script is given below.
I would very much appreciate some help.
Thanks
Deva
***********************************************************************
The last few lines from the log:
Status: READONLY Filename: domB.msk
Unit cell volume: 188949.9
Orthogonalisation matrices:
35.170 0.000 0.000 0.028 0.000 0.000
0.000 44.430 0.000 0.000 0.023 0.000
0.000 0.000 120.920 0.000 0.000 0.008
Real space metric tensor:
1236.9 1974.0 14621.6 0.0 0.0 0.0
Reciprocal space metric tensor:
0.000808 0.000507 0.000068 0.000000 0.000000 0.000000
FORMATTED OLD file opened on unit 8
Logical name: HISTLIB, Full name: /public/src/dm/hist.lib
HISTLIB opened:
Number of histograms = 18
Number of entries per histogram = 100
RESL 10.0 8.0 7.0 6.0 5.0 4.5 4.0 3.6 3.3 3.0 2.8 2.6 2.4
2.2 2.0 1.8 1.6 1.5
XTAL 1 ----------------------------------------
forrtl: error (65): floating invalid Status: READONLY Filename: domB.msk
Unit cell volume: 188949.9
Orthogonalisation matrices:
35.170 0.000 0.000 0.028 0.000 0.000
0.000 44.430 0.000 0.000 0.023 0.000
0.000 0.000 120.920 0.000 0.000 0.008
Real space metric tensor:
1236.9 1974.0 14621.6 0.0 0.0 0.0
Reciprocal space metric tensor:
0.000808 0.000507 0.000068 0.000000 0.000000 0.000000
FORMATTED OLD file opened on unit 8
Logical name: HISTLIB, Full name: /public/src/dm/hist.lib
HISTLIB opened:
Number of histograms = 18
Number of entries per histogram = 100
RESL 10.0 8.0 7.0 6.0 5.0 4.5 4.0 3.6 3.3 3.0 2.8 2.6 2.4
2.2 2.0 1.8 1.6 1.5
XTAL 1 ----------------------------------------
forrtl: error (65): floating invalid
************************************************************************
And here is my input script ..
dmmulti \
hklin1 fimc_III_0529_3.mtz hklin2 fimc_formII_0512_14.mtz \
hklout dm1.mtz \
mskin1 domA.msk mskin2 domB.msk \
histlib /public/src/dm/hist.lib << EOF-dm
NCYCLE 40
XTAL 1
RESO 20 4.0
SOLC 0.4
SCHEME AUTO
MODE HIST AVER
AVERAGE DOMAIN 1
ROTA MATRIX 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
TRAN 0.0 0.0 0.0
AVERAGE DOMAIN 2
ROTA MATRIX 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
TRAN 0.0 0.0 0.0
LABIN FP=FPpilb7 SIGFP=SIGFPpilb7 PHIO=PHIC FOMO=FOM
XTAL 2
RESO 20 2.5
SOLC 0.5
SCHEME AUTO
MODE HIST AVER
AVERAGE DOMAIN 1 REFINE
ROTA MATRIX 0.225134 0.681898 0.695938 0.552009 0.499313 -0.667812
-0.802871 0.534511 -0.264002
TRANS -21.776155 25.254972 49.228649
AVERAGE DOMAIN 2 REFINE
ROTA MATRIX 0.285268 0.679997 0.675445 0.437221 0.534803 -0.723065
-0.852912 0.501587 -0.144747
TRANS -21.063068 26.265274 46.430151
LABI FP=FP SIGFP=SIGFP PHIO=PHIC FOMO=FOM
EOF-dm
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Devapriya Choudhury
Office: Home:
Deptt. of Molecular Biology Oskar Arpis Vag 2,2
Box 590, BMC, S75650, Uppsala
S75124, Uppsala Sweden
Sweden
Tel: +46 18 4714524 +46 18 400314
FAX: +46 18 536971
e-mail deva@xray.bmc.uu.se
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