REGFE : Analyse errors

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 1for 1 unit cell 2
        2for 27 cells  
        3for 125 cells  
  variance-covariance matrix nlv   do not list matrix  
    lvc   list matrix [a]  
  tables for publication tab      

[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  

[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]      

[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.