3.3. ADDATM : Load atom parameters
| scale | set Frel scale factors |
| extinc | set extinction factors |
| uov | set overall isotropic temperature factor |
| shift | displace coordinates by shift and/or reversal |
| invert | invert x, y, z coordinates |
| xabs | xabs parameter for CRYLSQ |
| graf | enter orientation matrix for ORTEP |
| grid[a] | set Fourier grid divisions for atomg lines |
| stack | sort sites in the atom list |
| rename | rename atom labels in the atom list |
| delete | delete sites from the atom list |
| editu | change the U values for an atom or atoms |
| atom | atom parameters, fractional coordinates |
| atomg | atom parameters, grid coordinates |
| u[b] | isotropic thermal displacement parameter Uand  U |
| uij[b] | anisotropic thermal displacement parameters Uij |
| suij[b] | 's of anisotropicthermal displacement parameters Uij |
| link[b] | calculation method (if used) |
| Notes: a. If entered, must follow an atom or atomg line with the same atom label. b. Must precede any atomg lines entered. | |
| ADDATM | Option | Code | |||
| update atom list | upd | add or alter atom list | |||
| specify dataset | dset | n | 1 | ||
| temperature factor | mixed | mixed iso. and aniso. | |||
| iso | indiv. isotropic, all atoms | ||||
| aniso | indiv. anisotropic, all atoms | ||||
| overall | overall isotropic, all atoms | ||||
| check, print parameters | yes, check constraints | ||||
| noprint | no | ||||
| lratom: H atom linkage | plink | purge existing from archive |
| scale | 1 | Frel scale factor | |
| 2 | scale group [a] | 1 | |
| Notes: a. Only those scale groups may be entered that have been recorded for reflections in a prior ADDREF run. | |||
| extinc | 1 | extinction correction method | zach | Zachariasen | |
| typ1 | Becker-Coppens, type I | ||||
| typ2 | Becker-Coppens, type II | ||||
| gen | Becker-Coppens, type I and II | ||||
| 2 | extinction type | is | isotropic | ||
| an | anisotropic (not implemented) | ||||
| 3 | mosaic distribution | gaus | Gaussian distribution | ||
| lore | Lorentzian distribution | ||||
| 4 | isotropic extinction parameter (zach or typ1) | (g) | 0 | ||
| 5 | isotropic extinction parameter (typ2 or gen) | ( ) | 0 | ||
| 6 | mean value of T in mm | Xray | 0.3 | ||
| neutron | 1.5 |
| shift | 1-3 | translational shift of fractionalcoordinates x, y, z | 0.0 |
| 4-6 | multiplier of fractionalcoordinates x, y, z | 1.0 |
| grid[a] | 1-3 | grid division along crystal axes a, b, c | |
| Notes: a. This line is used to set divisions for atomg lines. | |||
| rename | 1 | old atom label for existing site 1 | |
| 2 | new atom label for existing site 1 | ||
| 3-4 | old/new atom labels for existing site 2 |
| editu | 1 | atom label or atom-type symbol or the code all | |
| 2 | new Uiso value | ||
| or iso to convert from anisotropic to isotropic | |||
| or ani to convert from isotropic to anisotropic |
| atom | 1 | atom label | |
| 2-4 | fractional coordinates x, y, z | ||
| 5 | isotropic displacement parameter U | 0.035 | |
| 6 | population parameter | 1 | |
| 7-9 | 's of x, y, z | 0 | |
| 10 | of isotropic displacement parameter U | 0 | |
| 11 | of population parameter | 0 |
| atomg[a] | The atomg line is identical to the atom line except x, y, z are in grid coordinates. | ||
| Notes: a. The atomg line must be preceded by a grid line. | |||
| link [a] | 1 | atom label | ||||
| 2 | calculation type | Code | N | M | Angles | |
| linear | 2 | 1 |  1 = 0° or 180° | |||
| trigon | 3 | 1 | ||||
| tetchn | 3 | 2 | ||||
| teterm | 3 | 3 | 1 | |||
| genral | 3 | 1 | 12 | |||
| methyn | 4 | 1 | ||||
| trterm | 3 | 2 | ||||
| median | 4 | 1 | ||||
| 3 | bond distance in Å | |||||
| 4...3+N+M | labels of atoms used in the generation, followed by atom labels of generated atoms | |||||
| .. | angles 12 | |||||
| Notes: a. Atom labels must match identically those in the bdf. The number of fields required depends on the calculation. The first N fields will be used for the generators and the next M fields will be used for the generated atoms. The final angle fields will be used only for the specified generation type. The parent atom of atoms built in this method should be related to the archive sites only by the identity symmetry operation. Auxilliary geometry specifying sites may however be symmetry related to the archive sites. In this case the symmetry operation required should be indicated as a variation on the the integral number n555 (where 1555 refers to the identity symop with no translations). link lines are only required for riding model least squares refinement in CRILSQ and should be automatically added for new H atoms built using PIG or BONDAT | ||||||