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Syntax

XADC <XADC-statement> END 
<XADC-statement>:=
       ASSIgn <sel><sel> 
        | Add an entry to the current class.  Selections 
        | define the internuclear distance for that entry. 
       CLASsification <name> 
        | Starts a new class.  Applies to all ASSIgn, EXPE, 
        | FORCe, and SIZE entries until another CLASs entry 
        | is issued. 
       EXPEctation <int><real>
        | Indicates coordinate in the expectation grid 
        | and the value of that point. 
       FORCeconstant <real> | force constant for all assignments 
        | in the current class. {default = 1} 
       NREStraints <integer> | number of slots for ADC 
        | restraints to allocate in memory. {default = 200} 
       PRINt THREshold <real> <ALL | CLASs <name>>  
        | Prints ADC violations with greater than the specified  
        | energy value for all classes or just for the named class. 
        | It puts the value of the rms deviation into the symbol 
        | $RESULT and the number of violations into $VIOLATIONS.
       RESEt  | erases the ADC assignment table. 
       SIZE <real><int>
        | Defines the maximum distance in the current class 
        | expectation grid and the number of steps (bins). 
       ZERO   | zero out the all the expectation value arrays.
Xplor-NIH 2024-09-13