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Syntax

 ORIEnt {<oriented-atom-statement>} END 
 <oriented-atom-statement>:== 
  ASSIgn <sel><sel><sel><sel> 
   ! Add an entry to the current class.  Selections 
   ! define the atoms for that entry. 
  CLASsification <name> !
   ! Starts a new class.  Applies to all ASSIgn, FORCe, 
   ! GAUSs, and SIZE entries until another CLASS entry 
   ! is issued. 
  CUTOff <real> ! width below which I dont calc a gaussian
  HEIGht <real> ! height below which I dont include a gauss
  FORCeconstant <real> ! force constant for all assignments 
   ! in the current class. {default = 1} 
  GAUSsian <real>*7 ! Adds a new Gaussian to the current 
   ! class.  The reals give its height, its center along x,
   ! its width along x, ycen, ywidth, zcen, and zwidth
   ! Sets the current class to be calculated with Gaussians.
  MAXGaussians <int> ! Sets max num of Gaussians (or quarts)
   ! per class
  NEWGaussian <real>*8 ! Adds a new new-style Gaussian to 
   ! the current class.  The reals give its height, its
   ! center along x, its width along x, ycen, ywid, 
   ! zcen, zwid, and a baseline correction.
   ! Sets the current class to be calculated with Gaussians.
  NREStraints <int> ! number of slots for oriented atom 
   ! restraints to allocate in memory {default = 2000}, 
  PRINt THREshold <real> <ALL | CLASs <name>> ! prints 
   ! orientation violations greater than the specified value 
   ! for all classes or just for the named class. 
  QUARt <real>*7 ! Adds a new quart to the current class. 
   ! The reals give its height, its center along x,
   ! its width along x, ycen, ywidth, zcen, and zwidth
   ! Sets the current class to be calculated with quarts.
  RESEt  ! erases the assignment table 
  RESIdues <int> ! number of slots to allocate for the 
   ! oriented atom residues 
  SIZE <real><real>
   ! Defines the edges of the standard coordinate space cube
   ! (min and max, in Angstroms)
  ZERO   ! zero out the all the Gaussian term arrays
Xplor-NIH 2025-03-21