remarks  tests various error conditions in the xray feature of CNS

set abort=off end

for $sg in ("P1" "C2/c" "Fddd" "I-4c2" "P3(1)21" "P6(3)/mcm" "P2(1)3") loop sg
  {* reset all xray settings
   *}
  xray
    reset
  end

  {* define symmetry
   *}
  xray
    @@CNS_XTALLIB:spacegroup.lib (sg=$sg; sgparam = $sgparam)
  end

  {* define dummy unit cell dimensions based on space group number
   *}
  if     ($sgparam.sg_number <=   2) then
    evaluate ($a = 5.01)
    evaluate ($b = 6.25)
    evaluate ($c = 5.47)
    evaluate ($alpha = 100)
    evaluate ($beta  =  80)
    evaluate ($gamma = 110)
  elseif ($sgparam.sg_number <=  15) then
    evaluate ($a = 5.01)
    evaluate ($b = 6.25)
    evaluate ($c = 5.47)
    evaluate ($alpha =  90)
    evaluate ($beta  =  80)
    evaluate ($gamma =  90)
  elseif ($sgparam.sg_number <=  74) then
    evaluate ($a = 5.01)
    evaluate ($b = 6.25)
    evaluate ($c = 5.47)
    evaluate ($alpha =  90)
    evaluate ($beta  =  90)
    evaluate ($gamma =  90)
  elseif ($sgparam.sg_number <= 142) then
    evaluate ($a = 5.01)
    evaluate ($b = $a)
    evaluate ($c = 5.47)
    evaluate ($alpha =  90)
    evaluate ($beta  =  90)
    evaluate ($gamma =  90)
  elseif ($sgparam.sg_number <= 194) then
    evaluate ($a = 5.01)
    evaluate ($b = $a)
    evaluate ($c = 5.47)
    evaluate ($alpha =  90)
    evaluate ($beta  =  90)
    evaluate ($gamma = 120)
  else
    evaluate ($a = 5.01)
    evaluate ($b = $a)
    evaluate ($c = $a)
    evaluate ($alpha =  90)
    evaluate ($beta  =  90)
    evaluate ($gamma =  90)
  end if

  xray
    a=$a b=$b c=$c alpha=$alpha beta=$beta gamma=$gamma

    generate 10. 2.
  
    anomalous=true
 
    gamma=70
  
    display $sg
    anomalous=false
  end
end loop sg

stop