3.25. GENEV: Normalized structure factors (E values)
| frag [a] | fragment definition line |
| grid [b] | specify cell grid intervals |
| site [a] [c] | atom coordinates as cell fractions |
| siteg [a][c] | atom coordinates as cell grid |
| sitea [a][c] | atom coordinates as orthogonal Angstrom units |
| indexk | hkl index rescaling parameters |
| Notes: a. Optional, but a frag line must precede each group of site, siteg, sitea lines. b. Optional, but a grid line must precede the first siteg line if entered. c. Only one method of supplying atom coordinates may be used. | |
| GENEV | Option | Code | Arg | Def | |
max sin / used | smax | s | sin/< s | bdf value or 2. | |
| output |E|'s to bdf | eout | yes | |||
| enot | no (only scale & U output) | ||||
| bdf Frel scale | bscl | extract & apply as pre-scale | |||
| nscl | do not apply bdf scales | ||||
| list estimated |E|'s | list | e | yes if |E|>e | ||
| nlis | no | ||||
| fill missing weak data | fill | yes | |||
| Bayesian to weak data | baye | apply | |||
| use profile not linear | prof | calculate E2 with Debye profile | |||
| fix overall U | fixu | u | fix U - do not calculate | ||
| fix linear scale | fixk | k | fix Frel scale - do not calculate | ||
| define inflexion points | din1 | p | set sin2/2for inflex 1 | 0.15 | |
| din2 | q | set sin2/2for inflex 2 | 0.26 | ||
| bdf expectation values | bexp | extract from bdf | |||
| nexp | estimate new values | ||||
| data set number | dset | n | 1 |
| frag | 1 | fragment type indicator | |||
| type 1 random atom fragment | wilson | ||||
| type 2 random group fragment [a] | random | ||||
| type 3 oriented group fragment | orient | ||||
| type 4 positioned group fragment | positn | ||||
| 2 | source of atomic coordinates | from site lines | |||
| bdf | extract from binary data file | ||||
| 3 | fragment multiplicity in asymmetric unit | 1 | |||
| 4-6 | x, y, z fractional coordinates of type4 fragment origin | 0 | |||
| Notes: a. If the random option is used, only sitea lines are allowed. | |||||
| indexk [a] | 1 | h product p (condition 1) | |
| 2 | k product q (condition 1) | ||
| 3 | l product r (condition 1) | ||
| 4 | modulus m (condition 1) | ||
| 5 | residual n (condition 1) | ||
| 6-10 | same format as fields 1-5 for condition 2 | ||
| 11-15 | same format as fields 1-5 for condition 3 | ||
| 16 | Frel scale applied to defined hkl group to put | E2=1 | |
| Notes: a. Conditions 1, 2, and 3 are satisfied if (p.h+q.k+r.l)mod m=n, for fields 1-5, 6-10, and 11-15 respectively. The indexk is for one index scale group. A single blank (i.e. all fields void) in the indexk line is interpreted as conditions for the 8 general hkl even-odd parity groups. | |||