set code [ catch {exec which charmm } ] if { $code != 0 } { set msg "Unsupported test: CHARMM executable not found in path" puts stdout $msg return $msg } # # Example of using charmm selection tools # to generate a list of atom indices # charmm.preinit charmm_script=alamm.inp coords=charmm.c # charmm_acquire_selection selec_var=v selection= "ATOM * * C*" puts stdout $v # end charmm charmm.shutdown set check {5 7 11} for {set i 0} {$i < 3} { incr i } { if { [ lindex $v $i ] != [ lindex $check $i ] } then { chemerr "wrong atom selection returned" } } return OK