3.23. FC: Calculated structure factors
| scale | Frel scale factor |
| maxhkl | maximum and minimum h, k, l and sin / |
| select [a] | select a subset of atoms in the bdf for Fcal |
| omit [a] | omit a subset of atoms in the bdf for Fcal |
| archiv | direct addition or deletion of items in logical record lrrefl: |
| Notes: a. Either select lines may be used, or omit lines, but not both. | |
| FC [a] | Option | Code | Arg | Def | |
| temperature factor | mix | mixed iso and aniso | |||
| iso | isotropic U only | ||||
| ani | anisotropic Uij only | ||||
| ove | overall isotropic, all atoms | ||||
| anom. dispersion | dis | apply dispersion terms | |||
| nod | do not apply dispersion | ||||
| extinction correction | noex | do not apply extinction | |||
| ext | apply extinction correction | ||||
| sin/cos function | nos | calculate from library routine | |||
| sct | use prestored table look-up | ||||
| dataset number | dset | n | use dataset n on bdf | 1 | |
| reflection control | nlis | produce no hkl listing | |||
| lis | s | list hkl with Fobs-Fcal > s | 0 | ||
| nrej | treat all reflections | ||||
| rej | t | reject hkl if rcode >= t | 2 | ||
| output Sim weight | sim | weight stored as 1910 on | |||
| Notes: a. : Coordinates will be listed if reset psta 4 line is entered before FC line. | |||||
| select | 1- | atom labels of atoms to be selected [a] | |
| Notes: a. Any number of atom names may be supplied; those given will be included in the FC calculation. If no select or omit lines are used, all atoms in the bdf will be used in the calculation. | |||
| archiv | 1- | ID numbers of reflection data to be added or deleted on the bdf [a] | |
| Notes: a. By default, Fcal and the estimated phase are added to lrrefl:, thus updating any previous values of Fcal and phase that may have been on the file. Also by default, all information from previous calculations related to Fcal for the dataset under consideration is deleted. Specifically, the following items are deleted if they are on the input data file; A(total), B(total), A(dispersion), B(dispersion), and A and B excluding any extinction correction. This option is used only in special cases. Positive ID numbers signal additions to the file and negative ID numbers signal deletions. The allowed values for the ID numbers and their meanings may be found in the lrrefl: section of the Reference Manual. | |||
