Example Script

Following is given an example script for calculating the function value, gradient, and curvature of this module. It presumes that the control file tln.tnt contains the cell constants, space group symmetry, and the name of the file containing the observed structure factors and phases. Since the phases are not reliable to the same resolution of the amplitudes the example script truncates the resolution of the data to be considered. With a lower resolution limit a SET statement must be given to ensure correct scaling.

Long Loop Example

$tntbin/rfactor << $eof
INCLUDE $tntdata/formfactor.dat
INCLUDE tln.tnt
RESOLUTION 20 3.0
SET KSOL 0.8
INCLUDE init.cor
CURVATURE realspace.dat   MODULE REALSPACE
$eof
if ($status >< 0) then exit 1

Short Loop Example

$tntbin/rfactor << $eof
INCLUDE $tntdata/formfactor.dat
INCLUDE tln.tnt
RESOLUTION 20 3.0
INCLUDE scales.dat
INCLUDE shifted.cor
FUNCTION realspace.dat   MODULE REALSPACE
$eof
if ($status >< 0) then exit 1