3.24. FOURR: Fourier maps
| scale | Frel scale factors |
| maxhkl | max and min h, k, l and sin / |
| fzero | non-default F000 coefficient |
| print control parameters | |
| map | Fourier map output |
| grid | axial divisions of Fourier map |
| layout | presentation of Fourier map |
| coeff | special summation coefficients |
| FOURR | Option | Code | Arg | Def | ||
| Map type | coeff. | phase | symm | |||
 F | fdif | F | A&B,  | full | ||
| Patterson | patt | F2 | none | Laue | ||
| E-Patt. | epat | E*F | none | Laue | ||
| Vector | vect | E2-1 | none | Laue | ||
| Emap | emap | E x | n | full | ||
| Fobs | fobs | kFrel | A&B, | full | ||
| Fcal | fcal | Fcal | A&B, | full | ||
| Sim Fobs | wfob | wkFrel | A&B, | full | ||
| Sim F | wdif | wF | A&B, | full | ||
| elect. potential | pdif | F/|S|2 | A&B, | full | ||
| elect. field | edif | FSi/|S|2 | A&B, | full | ||
| elect. gradient | gdif | F(SiSj/|S|2-1/3) | A&B, | full | ||
| Fourier symmetry | gsym | general space group symmetry [a] | ||||
| laue | Laue symmetry | |||||
| map volume | asym | asymmetric unit | ||||
| full | full unit cell (default for E-Patt.) | |||||
| rejection criteria | r1 | n | reject rcode1 hkl if n Fobs > Fcal | |||
| r2 | n | reject [b] rcode2 hkl if n Fobs > Fcal | ||||
| rf | n | reject if Fobs > n | ||||
| rs | n | reject if n  Fobs > Fobs | ||||
| summation method | blsum | Beevers-Lipson [c] | ||||
| ffsum | Fast-Fourier with BL first sum | |||||
| output map file [d] | file | output map to map file | ||||
| nofile | suppress output on map | |||||
| print map | nprint | do not print map | ||||
| print map | ||||||
| E definition | e1 | E-value 1 from bdf | ||||
| e2 | E-value 2 from bdf | |||||
| E map phase set | pset | n | use n from bdf | 1 | ||
| data set number | dset | n | use hkl dataset n | 1 | ||
| list atom coords | ne | print atoms in theasym. unit | ||||
| pe | print atoms in map limits | |||||
| nw | print no atom coordinates | |||||
| Notes: a. The default is determined by the map. If a coeff line is entered this symmetry must be defined explicitly. b. If n is omitted, all rcode2 reflections are rejected. c. Must be used for pdif , edif and gdif maps. d. No archive file is generated by FOURR unless a difference map is generated. | ||||||
| maxhkl | 1-3 | max |h|, |k|, |l|for accepted coefficient | |
| 4 | min sin/ for acceptedcoefficient | 0 | |
| 5 | max sin/ for acceptedcoefficient | 2 |
| fzero [a] | 1 | forced value of (0, 0, 0) coefficient in Fourier | 0 |
| Notes: a. Do not enter an fzero line if automatic assignment is required. | |||
| 1 | map print-out format code | ||||
| base-10 integers | normal | ||||
| base-36 (0-9A-Z) code | packed | ||||
| shade character in intervals defined in field 5 | shaded | ||||
| 2 | density scale for map print-out [a] | PATT, EPAT, VECT | 1 | ||
| EMAP, FOBS, FCAL | 10 | ||||
| FDIF | 100 | ||||
| 3 | upper-bound for print suppression (HI) | 10 | |||
| 4 | lower-bound for print suppression (LO) | -9999, | |||
| for FDIF | -10 | ||||
| 5 | density interval for shaded format output | 10 | |||
| 6 | calculate density scale so first-point density is this value | no | |||
| 7 | explicit page layout - print columns per map point [b] | 4 | |||
| 8 | explicit page layout - print lines per map point[b] | 2 | |||
| 9 | printer lines per inch | default | |||
| 10 | printer columns per inch | default | |||
| 11 | print character for rejected density [c] LO < d < HI | (.) | |||
| Notes: a. Scaling of printed densities does not affect the values output to the map file. b. If a non-default choice for either field 7 or 8 is desired, both fields must be specified. For field 7 the equation is (lines/point)*(col/inch)/(lines/inch). For field 8 the equation is (col/point)*(lines/inch)/(col/inch). The packed and shaded printout is one-col/one-line per map point. packed output rejects negative densities. c. Enter the character bounded by = (e.g. =+= for + character). HI and LO values of 1 and -1 cause all points to be printed. A map will be printed if the print line is present, even if the nprint option from the FOURR line is in effect. | |||||
| map [a] | 1 | layer-to-layer axis of map | longest axis | ||
| layer down a, b, or c axis | a b c | ||||
| projection down a, b, or c axis | pa pb pc | ||||
| 2-4 | lower bound of map in fractions of a, b, c | automatic | |||
| 5-7 | upper bound of map in fractions of a, b, c | automatic | |||
| 8 | automatic map definition (points per Angstrom) | 4 | |||
| Notes: a. The map line should not be used if the layout line is entered, and vice versa. | |||||
| layout | 1-3 | map orientation codes for the axes a, b, c | automatic | ||
| axis as page-to-page direction [a] | layer | ||||
| axis as down page direction | down | ||||
| axis as across page direction | across | ||||
| specifies axis as for projection Fourier | project | ||||
| 4-6 | number of map grid points along axes a, b, c | grid or auto [b] | |||
| 7-9 | first grid point of map along axes a, b, c | auto | |||
| 10-12 | grid increment of map along axes a, b, c | 1 | |||
| Notes: a. Either layer or project may be used but not both. b. Layout parameters define explicitly the calculated map in terms of grid points. The map output to the map file will have these dimensions. The actual number of points output in each direction is defined by the width of the map (fields 4-6) divided by the grid increment (fields 10-12). For printing purposes, however, the grid across the page may be adjusted in order that the requested span will fit the output device. | |||||
| coeff [a] | 1 | logical record lrrefl: ID no. for factor1, or constant scale1 | |
| 2 | logical record lrrefl: ID no. for factor2, or constant scale2 | ||
| 3 | logical record lrrefl: ID no. for group number of scale3 | ||
| 4 | logical record lrrefl: ID no. for factor4, or constant scale4 | ||
| 5 | logical record lrrefl: ID no. for factor5, or constant scale5 | ||
| 6 | logical record lrrefl: ID no. for group number of scale6 | ||
| 7 | logical record lrrefl: ID no. for real component of structure factor | ||
| 8 | logical record lrrefl: ID no. for imaginary comp. of structure factor | ||
| 9 | logical record lrrefl: ID no. for structure factor phase in cycles | ||
| Notes: a. ALL values must be entered. Constants are entered as negative values. Enter -1 for unused fields 1, 2, 3, 4, 5, or 6. Enter 0 for unused fields 7, 8, or 9. ID numbers must include the dataset bias (n*1000). | |||