On Sun, 28 Dec 2014 15:37:22 -0600, Igor Petrik <[email protected]> wrote:
... > DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.003134 0.005401 1.020962 > DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1230.87 1260.93 > DETECTOR ORIGIN (PIXELS) AT 1226.25 1252.96 > CRYSTAL TO DETECTOR DISTANCE (mm) 259.04 > LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 > LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 >... > >(XDS defines spindle as X and beam as Z) ... Hi Igor, XDS does not define the geometry by itself; rather, the definition is specified by the _user_ , in XDS.INP! The trouble with improperly self-defining things is that one can get e.g. the wrong sign of the anomalous signal, which is why tested XDS.INP examples are provided. Thus, I would redefine beam as Y and spindle as Z using: DIRECTION_OF_DETECTOR_X-AXIS= 0 0 1 ! instead of 1 0 0 DIRECTION_OF_DETECTOR_Y-AXIS= 1 0 0 ! instead of 0 1 0 INCIDENT_BEAM_DIRECTION= 0 1 0 ! instead of 0 0 1 ROTATION_AXIS= 0 0 1 ! instead of 1 0 0 (this is a circular permutation so should be safe), and index with that. Finally, there is (in orthorhombic settings) a choice of 8 equivalent settings of the crystal. best, Kay
