#include WPPM_macros.inc
#include WPPM_SR_Sphere_macro.inc

do_errors
xdd Pt-12uc-as-built-Debye_dueTheta.xy

	x_calculation_step 0.0005
	
	r_exp  0.110919266 r_exp_dash  0.110919266 r_wp  2.26502392 r_wp_dash  2.26502392 r_p  0.608686758 r_p_dash  0.608686758 weighted_Durbin_Watson  0.208144158 gof  20.4204733
	'bkg   -0.141611061_0.047144226  0.662027953_0.0387980553  0.166433467_0.0285880221  0.0616909679_0.0297188802	
	
	lam
		ymin_on_ymax  0.0001
		la  1 lo  1.54059 lh  0.01      ' as a test, wavelength is set equal to Cu_Kalpha1 radiation
   LP_Factor( 90)                   ' fully polarized radiation
	 
	prm RRR  4.67813`_0.00000 ' min .001 max = Min(2 Val + .01, 20); val_on_continue = Rand(0, 4); 'nm
	prm RRRamstrong = 10.0*RRR; :  46.78130`_0.00000
  
	prm nofAtoms  28732.74471`_17.60317
	fit_obj = saxs(X, RRRamstrong  /*A*/, 1.54059/*A*/, nofAtoms, 78);

    STR(F_M_3_M)
 		phase_name "platinum"
  	Cubic(!aPt  3.9115_0.000041)
		site  Pt x 0      y 0      z 0      occ Pt 1  beq 0
		MVW( 780.312, 59.845, 100.000`_0.000)

'use of WPPM_SR_Sphere(sigmac, sigmav, betac, betav, roc, rov, radioc, radiov, s11, s12, s44)
'elastic costants for Pt in TPa^-1 units
	 prm !s11 = 7.33706;
	 prm !s12 = -3.0796;
	 prm !s44 = 12.987;

	 prm !ssigma -0.000392_0.00002 min -0.001 max = 0; val_on_continue = Rand(-0.001, 0); 'TPa, since the elastic constants are in TPa 
	 prm !bbeta   -0.0214_0.00306 min -0.5 max = 0; val_on_continue = Rand(-0.5, 0); 'nm  
	 prm !rro  0.133_0.06473 min 0 max = 0.5; val_on_continue = Rand(0, 0.5); val_on_continue = Rand(0, 1);  'nm
	 
	 prm kk = Constant(aPt)/3.9242 -1; : -0.00324 
	 WPPM_Sphere(, RRR)
	 WPPM_SR_Sphere(,ssigma,,bbeta,,rro,,RRR,,kk,s11,s12,s44)

	scale  @  0.0179945478`_0.0002033
	r_bragg  100
	
	Out_X_Yobs("patternObs.txt")
	Out_X_Ycalc("patternCalc.txt")
	Out_X_Difference("patternDiff.txt")
	
C_matrix_normalized
{
                             1   2   3
RRR                    1:  100  42  -0
nofAtoms               2:   42 100  -0
scale21941632_         3:   -0  -0 100
}