diff options
Diffstat (limited to 'scripts')
-rwxr-xr-x | scripts/create-mtz | 47 | ||||
-rwxr-xr-x | scripts/create-xscale | 61 |
2 files changed, 19 insertions, 89 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz index add9f093..4f10f88f 100755 --- a/scripts/create-mtz +++ b/scripts/create-mtz @@ -1,42 +1,11 @@ #!/bin/sh -# When you've edited the relevant parameters, delete this comment and the following two lines -echo "You need to edit this script first, to set the space group and cell parameters." +echo ------------------------------------------------------------- +echo +echo In this CrystFEL version, MTZ export is now done via get_hkl: +echo get_hkl -i file.hkl -p my.cell -o out.mtz --output-format=mtz +echo +echo Alternatively, use the Export Data function of the CrystFEL GUI +echo +echo ------------------------------------------------------------- exit 1 - -OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'` - -echo " Input: $1" -echo "Output: $OUTFILE" -if [ -e $OUTFILE ]; then - echo " The output file already exists:" - echo " " $OUTFILE - echo " To confirm that you want to continue, which will DESTROY the" - echo " current contents of this file, type 'y' and press enter." - read conf - if [ $conf != y ]; then - echo "Not confirmed." - exit 1 - else - echo "Proceeding" - fi -fi - -sed -n '/End\ of\ reflections/q;p' $1 > create-mtz.temp.hkl - -echo "Running 'f2mtz'..." -f2mtz HKLIN create-mtz.temp.hkl HKLOUT $OUTFILE > out.html << EOF -TITLE Reflections from CrystFEL -NAME PROJECT wibble CRYSTAL wibble DATASET wibble -CELL 100 100 100 90 90 90 -SYMM P1 -SKIP 3 -LABOUT H K L IMEAN SIGIMEAN -CTYPE H H H J Q -FORMAT '(3(F4.0,1X),F10.2,10X,F10.2)' -EOF - -if [ $? -ne 0 ]; then echo "Failed."; exit; fi - -rm -f create-mtz.temp.hkl -echo "Done." diff --git a/scripts/create-xscale b/scripts/create-xscale index 6d9def4a..b0e8aef1 100755 --- a/scripts/create-xscale +++ b/scripts/create-xscale @@ -1,50 +1,11 @@ -#!/usr/bin/perl -w - -use strict; - -# When you've edited the relevant parameters, delete this comment and the -# following two lines -printf("You need to edit this script first, to set the space group and ". - "cell parameters.\n"); -exit(1); - -open(FH, $ARGV[0]); - -printf("!FORMAT=XDS_ASCII MERGE=TRUE FRIEDEL'S_LAW=TRUE\n"); -printf("!SPACE_GROUP_NUMBER=182\n"); -printf("!UNIT_CELL_CONSTANTS= 281.00 281.00 165.00 90.000 90.000 120.000\n"); -printf("!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=5\n"); -printf("!X-RAY_WAVELENGTH= -1.0\n"); -printf("!ITEM_H=1\n"); -printf("!ITEM_K=2\n"); -printf("!ITEM_L=3\n"); -printf("!ITEM_IOBS=4\n"); -printf("!ITEM_SIGMA(IOBS)=5\n"); -printf("!END_OF_HEADER\n"); - -my $line; -while ( $line = <FH> ) { - - chomp($line); - - if ( $line =~ /^\s+([0-9\-]+)\s+([0-9\-]+)\s+([0-9\-]+)\s+([0-9\.\-]+)\s+([\-]+)\s+([0-9\.\-]+)/ ) { - - my $h = $1; - my $k = $2; - my $l = $3; - my $int = $4; - my $sig = $6; # Yes, it's meant to be $6 not $5 ($5 is phase) - - printf("%6i %6i %5i %9.2f %9.2f\n", $h, $k, $l, $int, $sig); - - } else { - - printf(STDERR "Unrecognised: '%s'\n", $line); - - } - -} - -printf("!END_OF_DATA"); - -close(FH); +#!/bin/sh + +echo ------------------------------------------------------------- +echo +echo In this CrystFEL version, XDS export is now done via get_hkl: +echo get_hkl -i file.hkl -p my.cell -o out.hkl --output-format=xds +echo +echo Alternatively, use the Export Data function of the CrystFEL GUI +echo +echo ------------------------------------------------------------- +exit 1 |