! Indata file for DAFS calculation and comparison with data
! The reflections indexes are red in the experimental data files
! The not default atomic configuration is defined with "Atom_conf" for only some atoms.
! The crystal structure is red in a pdb file. 

 Filout
 Sim/Test_stand/Fe_bio

 Range
 -10. 0.2  0.  0.5 10. 1. 20. 2. 40.

 Radius
  3.

 Memory_save

 Green

 Dafs_exp										! keyword to give data reflexions included in the experimental files 
      11.231547       3.519121     -71.823997   ! experimental orientation matrix
      12.573563    -170.027649      -6.364535
     -86.558281      -5.978752     -11.279972
   0.											! rotation Angle / matrix
  Sim/Test_stand/in/Fe_bio_exp1.txt
  30.
  Sim/Test_stand/in/Fe_bio_exp2.txt

 Convolution

 Z_absorber           ! Keyword for defining the atomic number of absorbing atoms
  26

 Atom_conf
 2 6 7  2 3 2  5.  4 1 1.    ! The atoms 6 and 7 in pdb file are 3d5 4p1
 1 11   2 3 2  5.5 4 1 0.5   ! The atom 11 is 3d5.5 4p0.5;     The other. are default

 pdb_file            ! Keyword for reading of a pdb file
 Sim/Test_stand/in/Fe_bio_struct.pdb

 Experiment							! For comparison between simulation and theory one has to repeat the experimental files containing the data. 
 Sim/Test_stand/in/Fe_bio_exp1.txt
 Sim/Test_stand/in/Fe_bio_exp2.txt

 Gen_shift
  7108 7118 11

 End
