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Syntax - SANI

sani {<sani-statement>} end

<sani-statement> :==
 ASSIgn <sel> <sel> <sel> <sel> <sel> <sel> <real> <real>
 {* atom i j k l m n Anis-obs  Anis-err*}
 {* atom i = center, atom j = Z, atom k = X, atom l = Y *}

 CLASsification <name> ! Starts a new class. Applies to all 

 COEFficient <real> <real> <real>
 {* coef: <DFS> <anisotropy> <rhombicity>
    !a0+a1*(3*cos(theta)^2-1)+a2*(3/2)*sin(theta)^2*cos(2*phi)
   DFS = a0, rhombicity = a2/a1, anisotropy = a1 *}

 FORCeconstant <real> ! force const for all assignments in the current
   class. {default = 50} 
 NREStraints <integer> ! number of slots for Dipolar res to allocate
   in memory {default = 200}

 POTEntial <SQUAre | HARMonic> ! whether to use err or not

 PRINt THREshold <real> !prints Dipol viol greater than 
                         the specified value

 RESEt  !erases the Dipolar assignment table, but keeps NREStraints 
            the same

Xplor-NIH 2024-09-13