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IDXREF.LP: Difference between revisions
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OBSERVED BASIS CELL VOLUME 0.1080E+07 | OBSERVED BASIS CELL VOLUME 0.1080E+07 | ||
DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 | DIMENSION OF SPACE SPANNED BY DIFFERENCE VECTOR CLUSTERS 3 | ||
# COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH | # COORDINATES OF REC. BASIS VECTOR LENGTH 1/LENGTH | ||
1 0.0040197-0.0034658 0.0044763 0.0069432 144.03 | 1 0.0040197-0.0034658 0.0044763 0.0069432 144.03 | ||
2 0.0060960 0.0063989-0.0005531 0.0088551 112.93 | 2 0.0060960 0.0063989-0.0005531 0.0088551 112.93 | ||
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CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS | CLUSTER COORDINATES AND INDICES WITH RESPECT TO REC. LATTICE BASIS VECTORS | ||
# COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES | # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES | ||
1 -0.0040208 0.0034733-0.0044142 991. -0.99 0.00 0.00 | 1 -0.0040208 0.0034733-0.0044142 991. -0.99 0.00 0.00 | ||
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59 -0.0119425-0.0263910-0.0096567 482. 0.00 -3.01 -0.99 | 59 -0.0119425-0.0263910-0.0096567 482. 0.00 -3.01 -0.99 | ||
60 -0.0117272-0.0032032-0.0242257 480. -3.00 -1.00 -0.99 | 60 -0.0117272-0.0032032-0.0242257 480. -3.00 -1.00 -0.99 | ||
PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) | PARAMETERS OF THE REDUCED CELL (ANGSTROEM & DEGREES) | ||
66.41 112.93 144.03 89.86 89.89 89.76 | 66.41 112.93 144.03 89.86 89.89 89.76 | ||
# COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES | # COORDINATES OF REC. BASIS VECTOR REDUCED CELL INDICES | ||
1 0.0040197-0.0034658 0.0044763 0.00 0.00 1.00 | 1 0.0040197-0.0034658 0.0044763 0.00 0.00 1.00 | ||
2 0.0060960 0.0063989-0.0005531 0.00 1.00 0.00 | 2 0.0060960 0.0063989-0.0005531 0.00 1.00 0.00 | ||
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RESULTS FROM LOCAL INDEXING OF 3000 OBSERVED SPOTS ***** | RESULTS FROM LOCAL INDEXING OF 3000 OBSERVED SPOTS ***** | ||
MAXIMUM MAGNITUDE OF INDEX DIFFERENCES ALLOWED 8 | MAXIMUM MAGNITUDE OF INDEX DIFFERENCES ALLOWED 8 | ||
MAXIMUM ALLOWED DEVIATION FROM INTEGERAL INDICES 0.050 | MAXIMUM ALLOWED DEVIATION FROM INTEGERAL INDICES 0.050 | ||
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QUALITY OF INDICES REQUIRED TO INCLUDE SECOND SUBTREE 0.00 | QUALITY OF INDICES REQUIRED TO INCLUDE SECOND SUBTREE 0.00 | ||
NUMBER OF SUBTREES 118 | NUMBER OF SUBTREES 118 | ||
SUBTREE POPULATION | SUBTREE POPULATION | ||
1 2873 | 1 2873 | ||
2 6 | 2 6 | ||
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The "subtrees" each refer to their own lattice. The list above indicates that 2873 out of the strongest 3000 reflections can be indexed with a single lattice. 6 reflections correspond to the second-best lattice. If the diffraction pattern arises from split crystals, or there are two (or more) non-equivalent lattices because e.g. ORGX ORGY (in XDS.INP) denote a position right in the middle between two reflections, then several lattices are listed here that have a substantial number of reflections. In such a case IDXREF will choose the lattice with most reflections, but the user should be aware that other lattices exist! | The "subtrees" each refer to their own lattice. The list above indicates that 2873 out of the strongest 3000 reflections can be indexed with a single lattice. 6 reflections correspond to the second-best lattice. If the diffraction pattern arises from split crystals, or there are two (or more) non-equivalent lattices because e.g. ORGX ORGY (in XDS.INP) denote a position right in the middle between two reflections, then several lattices are listed here that have a substantial number of reflections. In such a case IDXREF will choose the lattice with most reflections, but the user should be aware that other lattices exist! | ||
== Finding the origin of the reciprocal lattice (=direct beam position, if normal geometry) == | |||
***** SELECTION OF THE INDEX ORIGIN OF THE REFLECTIONS ***** | |||
The origin of the reflection indices determined so far is | |||
0,0,0 by default which is usually correct. In certain critical | |||
cases it may happen that this automatic choice is wrong which | |||
leads to misindexing of the reflections by a constant offset. | |||
You may replace the default by specifying INDEX_ORIGIN= h k l | |||
in the input file "XDS.INP" and rerun the IDXREF step. | |||
Below you find a list of possible alternatives together with a | |||
measure of their likelihood. | |||
QUALITY small values mean a high likelihood for this offset | |||
DELTA distance between given 1532.00 1566.00 and computed | |||
direct beam position (pixels) on the detector | |||
XD, YD computed direct beam position (pixels) on detector | |||
X,Y,Z computed coordinates of the direct beam wave vector | |||
DH,DK,DL mean absolute difference between observed and | |||
fitted indices | |||
INDEX_ QUALITY DELTA XD YD X Y Z DH DK DL | |||
ORIGIN | |||
0 0 0 1.0 0.5 1531.7 1566.3 -0.0001 0.0001 1.0000 0.06 0.06 0.10 | |||
0 0 -1 4.4 30.4 1550.9 1542.1 0.0039 -0.0050 1.0000 0.13 0.11 0.16 | |||
0 0 1 4.4 31.4 1512.4 1590.6 -0.0041 0.0051 1.0000 0.13 0.11 0.15 | |||
SELECTED: INDEX_ORIGIN= 0 0 0 | |||
Errors in the values of ORGX, ORGY (as supplied in XDS.INP) are the most common single source of indexing failure. [[XDS]] tries several possible origins (3 in the example above) around the supplied values and gives an estimate of indexing quality ("QUALITY"; 1.0 is best) for each of them. DH,HK,DL should ideally be 0; they correspond to the deviation of H,K,L from being integer. It is advisable to always use INDEX_ORIGIN= 0 0 0 (the default); if the QUALITY and DH,DK,DL indicators say that the supplied ORGX, ORGY are wrong then the latter should be fixed. | |||
It is important to realize that ORGX and ORGY are the coordinates of the point of the detector which is closest to the crystal; this is not the same as the direct beam coordinates! However, in practice, at synchrotron beamlines the detector is perpendicular to the beam, in which case taking the direct beam position as ORGY ORGY is accurate enough; IDXREF (and INTEGRATE, CORRECT) refines the beam direction (and other geometric parameters) anyway. This is also why there is no need to specify highly accurate values for BEAM_DIRECTION, ROTATION_AXIS, ORGX, ORGY. | |||
The word "SELECTED:" may be a bit misleading - XDS does not select the INDEX_ORIGIN, it's the user who does this. | |||
== First refinement of geometry parameters == | |||
***** REFINED SOLUTION BASED ON INDEXED REFLECTIONS IN SUBTREE # 1 ***** | |||
REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 2873 INDEXED SPOTS | |||
REFINED PARAMETERS: DISTANCE BEAM AXIS CELL ORIENTATION | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 5.16 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 4.60 | |||
CRYSTAL MOSAICITY (DEGREES) 0.200 | |||
DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.002368 0.008316 0.999963 | |||
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1531.82 1565.97 | |||
DETECTOR ORIGIN (PIXELS) AT 1541.74 1531.14 | |||
CRYSTAL TO DETECTOR DISTANCE (mm) 306.77 | |||
LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 | |||
LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 | |||
LAB COORDINATES OF ROTATION AXIS 0.999916 -0.012791 -0.002291 | |||
COORDINATES OF UNIT CELL A-AXIS 24.214 -28.552 -44.997 | |||
COORDINATES OF UNIT CELL B-AXIS 68.543 70.993 -7.718 | |||
COORDINATES OF UNIT CELL C-AXIS 74.857 -62.751 80.778 | |||
REC. CELL PARAMETERS 0.017084 0.010103 0.007889 90.239 89.766 89.803 | |||
UNIT CELL PARAMETERS 58.534 98.983 126.753 89.760 90.235 90.198 | |||
SPACE GROUP NUMBER 1 | |||
Based on the parameters known at this point, and all reflections assigned to the strongest lattice, a first refinement is done. | |||
== Second refinement, after rejecting reflections that do not fit well == | |||
***** INDEXING OF OBSERVED SPOTS IN SPACE GROUP # 1 ***** | |||
1103 OUT OF 4043 SPOTS INDEXED. | |||
0 REJECTED REFLECTIONS (REASON: OVERLAP) | |||
2940 REJECTED REFLECTIONS (REASON: TOO FAR FROM IDEAL POSITION) | |||
EXPECTED ERROR IN SPINDLE POSITION 0.809 DEGREES | |||
EXPECTED ERROR IN DETECTOR POSITION 1.90 PIXELS | |||
***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** | |||
REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 1103 INDEXED SPOTS | |||
REFINED PARAMETERS: DISTANCE BEAM AXIS CELL ORIENTATION | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.86 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.79 | |||
CRYSTAL MOSAICITY (DEGREES) 0.200 | |||
DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002112 0.014343 0.999895 | |||
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1531.92 1565.77 | |||
DETECTOR ORIGIN (PIXELS) AT 1522.67 1502.92 | |||
CRYSTAL TO DETECTOR DISTANCE (mm) 320.89 | |||
LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 | |||
LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 | |||
LAB COORDINATES OF ROTATION AXIS 0.999918 -0.009393 -0.008744 | |||
COORDINATES OF UNIT CELL A-AXIS 25.289 -29.852 -46.602 | |||
COORDINATES OF UNIT CELL B-AXIS 71.309 74.418 -8.739 | |||
COORDINATES OF UNIT CELL C-AXIS 78.373 -65.138 84.444 | |||
REC. CELL PARAMETERS 0.016435 0.009668 0.007556 90.014 89.938 89.901 | |||
UNIT CELL PARAMETERS 60.847 103.437 132.348 89.986 90.062 90.099 | |||
SPACE GROUP NUMBER 1 | |||
Based on the results from the first refinement, all reflections found by COLSPOT are indexed. In this case, a bit more than 1/4 of these are indexed with low error. This leads to the message "!!! ERROR !!! INSUFFICIENT PERCENTAGE (< 50%) OF INDEXED REFLECTIONS" at the bottom of IDXREF.LP . | |||