/*-------------------------------------------------------------------
Instructions:
This inp file is set up for automatic exhaustive subgroup searching.
1) Copy list of subgroups for exhaustive search and this seed file to a
working directory
2) Set up this seed file by copying in parent structural information and
search data sets into corresponding sections below
4) Define different refinement criteria in for search in the #ifdef 
run_x sections under control information below
4) Enter user required info at the top of python searcher including
working directory and topas directory.
5) Remember to cd to working directory before running searcher
----------------------------------------------------------------------*/

'{{{control information
r_wp  51.2439525 r_exp  3.13296988 r_p  24.7550324 r_wp_dash  96.3210656 r_p_dash  98.0105486 r_exp_dash  5.88890948 weighted_Durbin_Watson  0.0535214549 gof  16.3563502
#ifdef !GUI_LINES
   #define run_1
   macro subgroup_number {prm !subgroup 0001}
#endif
#ifdef run_1
   macro iterations {iters 2000}
   macro information {prm !cell_perc 3}
   #define modes_on
   '#define modes_off
   
   #ifdef modes_on
   macro mode_onoff(label, val) {prm  ##label  val min -3 max 3}
   #endif
   #ifdef modes_off
   macro mode_onoff(label, val) {prm  !##label  val min -3 max 3}
   #endif
#endif
#ifdef run_2
   macro iterations {iters 1000}
   macro information {prm !cell_perc 0}
   #define modes_on
   '#define modes_off
   
   #ifdef modes_on
   macro mode_onoff(label, val) {prm  ##label  val min -3 max 3}
   #endif
   #ifdef modes_off
   macro mode_onoff(label, val) {prm  !##label  val min -3 max 3}
   #endif
	out "results_summary.txt" append
	Out(subgroup, "%4.0f   ")
   Out(Get(r_wp), "%f   ")
#endif
iterations
information
subgroup_number
chi2_convergence_criteria 0.001
continue_after_convergence
seed
'}}}

'{{{data information
xdd wo3_850c_simulated.xy
LP_Factor(!th2_monochromator, 0)
CuKa2(0.0001)
x_calculation_step = 0.01;
bkg 208.6279 -55.466639  14.0695846 -1.59061875  9.24325286  0.730935477
str
scale @ 0.001
TCHZ_Peak_Type(!pku, 0.02369,!pkv, -0.03068,!pkw,  0.00835,!pkz, 0.0000,!pky, 0.14902,!pkx, 0.0000)
Simple_Axial_Model(!axial, 8.43407)
#ifdef run_1
Strain_G(@, 1.1 val_on_continue = 1.1; min = 0.01; max = 2;)
#endif
'}}}

'{{{ for xdds
for xdds {
for strs 1 to 1 {

'{{{ unit cell information
	prm !a_start     = Constant(Get(a));
   prm !b_start     = Constant(Get(b));
   prm !c_start     = Constant(Get(c));
   prm !al_start    = Constant(Get(al));
   prm !be_start    = Constant(Get(be));
   prm !ga_start    = Constant(Get(ga)); 
'insert lattice prms + space group here. Default = Gamma Parent 
'!Lattice_Prm_Section! - this is a section flag, do not change
      space_group Pm-3m
      a lpa 3.76000
      b lpa 3.76000
      c lpa 3.76000
      al 90.00000 
      be 90.00000 
      ga 90.00000
      volume vol 0
'!End_Lattice_Prm_Section! - this is a section flag, do not change
'}}}

'{{{ Sites
'insert structural info (mode definitions, dependencies and sites here). Default = Gamma Parent (no modes)
'!Insert_Sites_Section! - this is a section flag, do not change
		site W      x 0.00000       y 0.00000       z 0.00000       occ W    1 beq 1.5
		site O      x 0.50000       y 0.00000       z 0.00000       occ O    1 beq 3
'!End_Insert_Sites_Section! - this is a section flag, do not change
'}}}
}}
'}}} 

'{{{ output cell information
#ifdef run_2
out "results_summary.txt" append
Out(Get(a), "%f   ")
Out(Get(b), "%f   ")
Out(Get(c), "%f   ")
Out(Get(al), "%f   ")
Out(Get(be), "%f   ")
Out(Get(ga), "%f   ")
Out(vol, "%f   \n") 
#endif
'}}}

'{{{macros
macro drand
{ val_on_continue = Rand (-0.01, 0.01); }

'}}}

'{{{ penalties

'penalty to keep modes close to zero

macro aP(a) 
	{
		penalty = Ln(Abs(a)+1);
	}

'insert penalties here. Default no pens (as no modes)
'!Insert_Penalties_Section! - this is a section flag, do not change

'}}}