Xdsconv: Difference between revisions
mNo edit summary |
mNo edit summary |
||
| Line 6: | Line 6: | ||
INPUT_FILE=XDS_ASCII.HKL | INPUT_FILE=XDS_ASCII.HKL | ||
INCLUDE_RESOLUTION_RANGE=50 1 ! optional | INCLUDE_RESOLUTION_RANGE=50 1 ! optional | ||
OUTPUT_FILE=temp.hkl CCP4 | OUTPUT_FILE=temp.hkl CCP4 ! Warning: do _not_ name this file "temp.mtz" ! | ||
FRIEDEL'S_LAW=FALSE ! default is FRIEDEL'S_LAW=TRUE | FRIEDEL'S_LAW=FALSE ! default is FRIEDEL'S_LAW=TRUE | ||
This produces the file temp.hkl which is then converted to a MTZ file XDS_ASCII.mtz with (these lines are also printed out by XDSCONV): | This produces the file temp.hkl which is then converted to a MTZ file XDS_ASCII.mtz with (these lines are also printed out by XDSCONV): | ||
Revision as of 19:05, 16 December 2007
XDSCONV is the conversion program of the XDS suite.
Possible output formats are SHELX, CNS, CCP4 (for F SIGF DANO SIGDANO), CCP4_F (for F+ F- SIGF+ SIGF-) and CCP4_I (for I+ I- SIGI+ SIGI-).
A typical input file XDSCONV.INP might look like
INPUT_FILE=XDS_ASCII.HKL INCLUDE_RESOLUTION_RANGE=50 1 ! optional OUTPUT_FILE=temp.hkl CCP4 ! Warning: do _not_ name this file "temp.mtz" ! FRIEDEL'S_LAW=FALSE ! default is FRIEDEL'S_LAW=TRUE
This produces the file temp.hkl which is then converted to a MTZ file XDS_ASCII.mtz with (these lines are also printed out by XDSCONV):
f2mtz HKLOUT temp.mtz<F2MTZ.INP cad HKLIN1 temp.mtz HKLOUT XDS_ASCII.mtz<<EOF LABIN FILE 1 ALL END EOF
This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV. For these output formats, one might use MERGE=FALSE to keep reflections separate.
XDSCONV does outlier rejection in some modes (FIXME: give formula and modes).
Hint for long-time XDSCONV users:
The latest versions of the program do not require
SPACE_GROUP_NUMBER= UNIT_CELL_PARAMETERS=
because these are picked up from the header of the input reflection file.