diff options
Diffstat (limited to 'scripts/mtz2hkl')
-rwxr-xr-x | scripts/mtz2hkl | 33 |
1 files changed, 31 insertions, 2 deletions
diff --git a/scripts/mtz2hkl b/scripts/mtz2hkl index 507f75c8..56a5fce1 100755 --- a/scripts/mtz2hkl +++ b/scripts/mtz2hkl @@ -1,8 +1,37 @@ #!/bin/sh -mtz2various hklin $1 hklout $2 <<EOF +mtz2various hklin $1 hklout $2.temp <<EOF LABIN H=H K=K L=L I=IMEAN SIGI=SIGIMEAN OUTPUT USER '(3I4,2F15.1)' EOF -echo "Now use hkl2hkl (without modification) to convert $2 to a CrystFEL file" +perl < $2.temp > $2 << WIBBLE +use strict; + +my \$line; +open(FILE, "$2.temp"); + +printf(" h k l I phase sigma(I) nmeas\n"); + +while ( \$line = <FILE> ) { + + if ( \$line =~ /^\s*([\d\-]+)\s+([\d\-]+)\s+([\d\-]+)\s+([\d\-\.]+)\s+([\d\-\.]+)/ ) { + + my \$h = \$1; + my \$k = \$2; + my \$l = \$3; + my \$intensity = \$4; + my \$sigi = \$5; + + printf("%4i %4i %4i %10.2f %s %10.2f %7i\n", + \$h, \$k, \$l, \$intensity, " -", \$sigi, 1); + + } else { + printf(STDERR "Couldn't understand line '%s'\n", \$line); + } + +} +close(FILE); +printf("End of reflections\n"); +WIBBLE +exit |