| atrad | atomic radii by atom type |
| plane | plane names and parameters |
| line | line names and parameters |
| functn | define distance and angle calculations |
| REGFE | Option | Code | Arg | Def | |
| atom and plane output | lst | list | |||
| nol | do not list | ||||
| covariance matrix | cov | use covariance matrix | |||
| var | use variance terms only | ||||
| symops to atoms | sym | apply symops | |||
| nsy | no | ||||
| correlation matrix | nlr | do not list | |||
| lcr | list [a] | ||||
| use covariance cell terms | cva | cell variance terms only | |||
| cco | cell covariance terms | ||||
| bond length calculation | len | yes | |||
| nle | no | ||||
| bond angle calculation | ang | yes | |||
| nan | no | ||||
| dihedral angle calculation | ndi | no | |||
| dih | yes | ||||
| number of cells searched | sr | n | 1 for 1 unit cell | 2 | |
| 2 for 27 cells | |||||
| 3 for 125 cells | |||||
| variance-covariance matrix | nlv | do not list matrix | |||
| lvc | list matrix [a] | ||||
| tables for publication | tab | ||||
| Notes: a. When a listing of the variance-covariance matrix or the correlation matrix is required, set print priority to 4 by entering reset psta 4. | |||||
| atrad | 1 | atom type symbol | |||
| use all atom types in the file [a] | all | ||||
| 2 | maximum radius to be used in identifying contacts | 1.25 | |||
| 3 | maximum radius to be used in identifying bond | 0.9 | |||
| 4 | minimum radius to be used in identifying bonds | 0.015 | |||
| Notes: a. The mnemonic all cannot be used when REGFE is run as a stand-alone program. In this mode each atom type must have an atrad line to establish the scattering factor type. | |||||
| plane | 1 | plane ID (8 characters maximum) | |||
| 2 | data type | ||||
| coefficients of plane equation in fractional coordinates | 0 | ||||
| coefficients of plane equation in orthogonal coordinates | 1 | ||||
| three atoms to define a plane | 2 | ||||
| 3 | coefficient A, or atom label | ||||
| 4 | coefficient B, or atom label | ||||
| 5 | coefficient C, or atom label | ||||
| 6 | coefficient D | ||||
| 7-10 | standard deviations of coefficient A, B, C and D |
| line | 1 | line ID (8 characters maximum) | |||
| 2 | data type | ||||
| coefficients of line equation in fractional coordinates | 0 | ||||
| coefficients of line equation in orthogonal coordinates | 1 | ||||
| three atoms to define a line | 2 | ||||
| 3 | coefficient A, or atom label | ||||
| 4 | coefficient B, or atom label | ||||
| 5 | coefficient C, or atom label | ||||
| 6 | coefficient X(0) | ||||
| 7 | coefficient Y(0) | ||||
| 8 | coefficient Z(0) |
| functn | 1 | Option | Code | ||
| distance between two atoms | dis | ||||
| angle defined by three atoms | ang | ||||
| dihedral angle defined by four atoms | dih | ||||
| angle between two planes | pap | ||||
| angle between plane and line | pal | ||||
| distance from plane to atom | pda | ||||
| distance from line to atom | lda | ||||
| angle between two lines | lal | ||||
| plane equation (three atoms) | pla | ||||
| line equation (two atoms) | lin | ||||
| unit cell volume | vol | ||||
| 2- | atom labels, plane ID's or line ID's for the above function [a] | ||||
| Notes: a. The plane ID or line ID may be any one from the predefined plane list or line list, or can be a group of atom labels which are adequate to define a plane or line. Different types of functions require different numbers and types of components. The sequence of components is important. For example, function PDA (distance from plane to atom) should be followed by a plane ID and an atom label, but not an atom label and a plane ID. A plane can also be defined by entering three atom labels and a line can be defined by entering two atom labels. | |||||