3.5. ADDREF: Load reflection data
| reduce [a] | conversion factors |
| transf[a] | transform Miller indices |
| limits[a] | restrictions of reflection data |
| bdfin | reflection items to be input from a bdf |
| hklin | reflection items to be input from hkl lines |
| hklgen | reflection items to be generated |
| remove | reflection items to be excluded from output bdf |
| hkl | reflection data as specified on hklin line |
| c [b] | continuation line |
| Notes: a. These lines must precede those that follow. Optional control lines MUST be used in listed order b. c (continuation) control lines may be used directly after bdfin, hklin, remove, and/or hkl lines to allow more data items to be entered than will fit on one line. | |
| ADDREF [a] | Option | Code | |||
| data set number | dset | n | 1 | ||
| interpolated form factors [b] | noff | do not put ff in refl record | |||
| ffac | put form factorin refl | ||||
| data for all reflections | slist | list data for 10 reflns | |||
| list | n | list nreflections | all | ||
Bayesian treatment to I<3 I | bay | Bayesian estimate if I<3I | |||
| nobay | do not apply | ||||
| systematically absent hkl | rsabs | do not output to bdf | |||
| sabs | include in output bdf | ||||
| oabs | only put absences in output bdf | ||||
| insertion of max |hkl| | smax | set max from input data | |||
| nmax | preserve as on input bdf | ||||
| save 1/Lp on bdf | nolp | do not output to bdf [c] | |||
| lpin | include in output bdf | ||||
| Friedel related data | nofr | do not treat Friedel pairs | |||
| frie | treat Friedel pairs | ||||
| Notes: a. Rejected reflections may be listed by entering the line reset psta 4 b. See the ADDREF section of the ADDREF program description. c. If the nolp option is chosen, 1/Lp will be excluded from the output bdf unless it is copied from input by an explicit or implied bdfin instruction. | |||||
| reduce | 1 | desired data conversion | nocon | no data conversion | |
| itof2 | intensity to F2 | ||||
| itof | intensity to Frel | ||||
| f2tof | F2rel to Frel | ||||
| f2toi | F2rel to intensity | ||||
| ftof2 | Frel to F2rel | ||||
| ftoi | Frel to intensity | ||||
| 2 | 1/Lp calculation method [a] | rlp1 | powder method | ||
| rlp2 | Eulerian cradle geometry and 2 scan | ||||
| rlp3 | diffractometer with perp. monochromator | ||||
| rlp4 | diffractometer with equatorial monochromator | ||||
| none | set 1/Lp to 1.0 for all reflections | ||||
| 3 | 2 angle of monochromator
[b] | (in degrees) assuming graphite | from  | ||
| 4 | monochromator perfection factor | 0.5 | |||
| 5 | incident beam polarization factor before the monochromator | 0.5 | |||
| Notes: a. For data conversion types itof2 , itof , f2toi , and ftoi , the 1/Lp calculation method is automatically set to rlp2 ; otherwise, it is set to none . b. Fields 4 and 5 are only for 1/Lp calculation methods rlp3 and rlp4 . | |||||
| transf [a] [b] | 1-9 | transformation matrix a11,a12, a13, a21, a22, a23,a31, a32, a33 | |
| Notes: a. The transformation is: h'k'l' = hkl*a-matrix b. As of 3.7.2 the transf command was modified to reject reflections that transform to fractional indices. This can be used in conjunction with the ADDREF oabs to retain (untransformed) only those reflections which would have been rejected by the transformation. They can then be viewed with GIP for instance. | |||
| limits[a] | 1-3 | maximum |h|, |k|, |l| output | from field 4 |
| 4 | maximum sin/ | 1/ | |
| 5 | minimum d-spacing allowed | 0 | |
| 6 | maximum reflection type | 5 | |
| 7 | maximum scale group allowed | 64 | |
| 8 | minimum scale group allowed | 1 | |
| 9 | yes generate whole sphere | no | |
| Notes: a. The default for each quantity is such that, effectively, no restriction is made. If the nmax option has been specified in the ADDREF line, the limits line quantities will be ignored. | |||
| bdfin | Option | Code | Arg | Def | |
| input archive bdf | file | ext | read bdf with extension ext | aan | |
| lrrefl: archive items [a] | hkl | Miller indices | |||
| frel | Frel | ||||
| sigf | Frel | ||||
| fcal | calculated F | ||||
| acal | calculated A | ||||
| bcal | calculated B | ||||
| irel | relative intensity | ||||
| sigi | Irel | ||||
| f2rl | F2rel | ||||
| sgf2 | F2rel | ||||
| rcod | reflection code (rcode) | ||||
| scgp | scale group | ||||
| extf | extinction factor | ||||
| eval | E value | ||||
| absf | absorption correction factor | ||||
| tbar | mean beam path length | ||||
| pcyc | phase in cycles | ||||
| pdeg | phase in degrees | ||||
| rlp | 1/Lp or 1/L for neutrons | ||||
| wgt1 | least squares weight 1 | ||||
| wgt2 | least squares weight 2 | ||||
| wgt3 | least squares weight 3 | ||||
| ifri | intensity of Friedel mate | ||||
| sfri | I of Friedel mate | ||||
| f2fr | F2rel of Friedel mate | ||||
| sf2f | F2rel ofFriedel mate | ||||
| ffri | Frel of Friedel mate | ||||
| sffr | Frel of Friedel mate | ||||
| rcdf | rcode of Friedel mate | ||||
| scgf | scale group of Friedel mate | ||||
| all | all items from logical recordlrrefl: [b] | ||||
| Notes: a. ID numbers may also be used to specify items to be input. These are listed in the Archive section of the Reference Manual. Also see ADDREF. b. The option all will cause all items from logical record lrrefl: of this bdf to be read from the file, except sin /, epsilon, multiplicity, 1/Lp and form factors, which are
calculated later in the program. This option may be used only on the
bdfin line. | |||||
| hklin [a] | Option | Code | Arg | Def | |
| input item specification for hkl lines | same options as bdfin line | ||||
| skip a field on the hkl lines | skip | ||||
| Notes: a. Data on an hkl line must be in the same order as the corresponding fields on the hklin line, and likewise for c (continuation) lines. | |||||
| hklgen[a] | Option | Code | Arg | Def | |
| items written to output archive bdf | same options as bdfin line | ||||
| Notes: a. Options must include hkl and either frel , f2rl or irel . | |||||
| remove | Option | Code | Arg | Def | |
| items on hklin line that should not be placed on the bdf | same options as bdfin line |
| hkl[a] | 1- | data corresponding to each item, in order, on the hklinline | |
| Notes: a. Exception: h, k, and l each take three fields on the hkl line, but are specified using the one mnemonic hkl on the hklin line. The use of continuation, c, lines with hkl and hklin input lines is allowed but there must be a one-to-one correspondence between the data on the hklin-c pair and the hkl-c pairs. | |||