Dear all,
I am trying to refine several .xy files at a time with Pawley refinement. These files were recorded on the same sample and in the same conditions, but some parameters may vary from one to another, namely peak width (described here with TCHZ), sample displacement and background.
I am refining all of them at the same time to get a mean value of cell parameters, instead of refining it on one random pattern, to get rid of variations described above. I already performed this technique with Rietveld refinement and it worked well.
Problem with Pawley is, when I fix all parameters once refined (including peaks intensities) and relaunch TOPAS, fits are completely screwed up.
Do you have any explanation for this, and way to solve the problem ? Is it because the way I write my inp file (posted here under), peaks intensities are local variables for each xdd ?
Thanks,
Alix

Here is my inp file, with intensities fixed (no @ sign):

r_wp 2.45972317 r_exp 104.155213 r_p 1.54892733 r_wp_dash 7.45988925 r_p_dash 7.14876041 r_exp_dash 315.883658 weighted_Durbin_Watson 0.171224151 gof 0.0236159391
chi2_convergence_criteria 0.001
iters 100000

macro fixu{!}
macro fixy{!}
macro fixs{!}

local !vw 0.10398 min 0.0 max = 10;
'local scl 1.0 min 0.0 max = 1.0;

xdd v2o303_run42_0_-10000000000000ps.xy
local slAFI 90.87490`_LIMIT_MAX_100 min 1e-15 max = 100.0;
local fixu##vu 4.93344_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.11555_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s1, 0.01943)
bkg @ 0.820811228` 0.176385387` 0.0454980963` -0.0170782657` 0.00761576182` 0.0130777603` 0.0071432552`

xdd v2o303_run43_0_-10000000000000ps.xy
local slAFI 73.38458` min 1e-15 max = 100.0;
local fixu##vu 4.27722_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.18551_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s2, 0.06533)
bkg @ 0.888524468` 0.317603561` 0.0382823366` -0.0235424039` 0.00798162197` 0.00703803869` 0.00245917992`

xdd v2o303_run44_0_-10000000000000ps.xy
local slAFI 69.80678` min 1e-15 max = 100.0;
local fixu##vu 4.11628_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.19297_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s3, 0.06261_LIMIT_MAX_0.162613485)
bkg @ 0.899638112` 0.35452445` 0.0350200932` -0.0239970676` 0.00783250082` 0.00577583132` 0.00168523927`

xdd v2o303_run46_0_-10000000000000ps.xy
local slAFI 99.99767`_LIMIT_MAX_100 min 1e-15 max = 100.0;
local fixu##vu 4.49930_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.21852_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s4, 0.08360)
bkg @ 0.781460307` -0.240445704` 0.117854093` -0.0285712952` 0.00855907659` 0.0235430295` 0.0113466596`

xdd v2o303_run47_0_-10000000000000ps.xy
local slAFI 99.99627`_LIMIT_MAX_100 min 1e-15 max = 100.0;
local fixu##vu 4.64804_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.17390_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s5, 0.04498)
bkg @ 0.772766058` 0.0347863007` 0.0581597074` -0.0166991211` 0.00893643023` 0.017679876` 0.00996792378`

xdd v2o303_run48_0_-10000000000000ps.xy
local slAFI 75.02970` min 1e-15 max = 100.0;
local fixu##vu 4.73771_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.20301_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s6,-0.19818)
bkg @ 0.884863977` 0.306024873` 0.0367177489` -0.0247232249` 0.00897952874` 0.0100020902` 0.00453958449`

xdd v2o303_run49_0_-10000000000000ps.xy
local slAFI 99.99992`_LIMIT_MAX_100 min 1e-15 max = 100.0;
local fixu##vu 4.17353_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.28873 min 0.0 max = 2;
Specimen_Displacement(fixs##s7,-0.14891)
bkg @ 0.698173089` -0.0970401349` 0.0503674425` -0.0168837838` 0.0165932688` 0.0406465468` 0.0252448333`

xdd v2o303_run50_0_-10000000000000ps.xy
local slAFI 99.99779`_LIMIT_MAX_100 min 1e-15 max = 100.0;
local fixu##vu 4.21159_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.24336_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s8,-0.17944)
bkg @ 0.691092661` 0.0395283391` 0.0241398674` -0.00950617239` 0.0173459835` 0.0356631686` 0.0239312875`

xdd v2o303_run51_0_-10000000000000ps.xy
local slAFI 99.99832`_LIMIT_MAX_100 min 1e-15 max = 100.0;
local fixu##vu 4.26144_LIMIT_MAX_5 min -1 max = 5;
local fixy##vy 0.19486_LIMIT_MIN_0 min 0.0 max = 2;
Specimen_Displacement(fixs##s9,-0.20934)
bkg @ 0.742843495` 0.137100107` 0.0246480142` -0.000989117886` 0.0161730827` 0.0335673226` 0.0246543134`

for xdds {
x_calculation_step = Yobs_dx_at(Xo); convolution_step 4
prm !lhv 0.0001 min 0.0001 max = 25;
lam ymin_on_ymax 0.0001 la 1.0 lo 0.855065 lh = lhv;
LP_Factor(90)

start_X 10
finish_X 40

hkl_Is
TCHZ_Peak_Type_mod(vu, 0.00000`,, 0.0,vw, 0.10000`,, 0,vy, 0.00010`,, 0)
phase_name "AFI"
a 7.275383 '7.255
b 4.997263 '5.002
c 5.518237 '5.548
al 90.
be 96.75029 '96.75
ga 90.
volume 199.236
space_group "I12/a1"
load hkl_m_d_th2 I
{
1 1 0 4 4.10994 11.94187 8.55781`_LIMIT_MIN_1e-015
0 1 1 4 3.69249 13.29775 383.92724`
2 0 0 2 3.61247 13.59365 597.54264`
0 0 2 2 2.73999 17.95357 831.61157`
2 1 -1 4 2.69096 18.28344 1932.89463`
0 2 0 2 2.49863 19.70434 0.00781`_LIMIT_MIN_1e-015
2 1 1 4 2.48569 19.80795 4054.92697`
1 1 -2 4 2.35359 20.93188 22.17294`_LIMIT_MIN_1e-015
2 0 -2 2 2.31821 21.25502 79.60230`_LIMIT_MIN_1e-015
1 1 2 4 2.21254 22.28282 0.11578`_LIMIT_MIN_1e-015
1 2 -1 4 2.19956 22.41608 1241.82372`
3 1 0 4 2.16952 22.73056 776.46339`
1 2 1 4 2.13897 23.05961 3.35741`_LIMIT_MIN_1e-015
2 0 2 2 2.06911 23.84941 63.87347`_LIMIT_MIN_1e-015
2 2 0 4 2.05497 24.01597 353.47887`_LIMIT_MIN_1e-015
0 2 2 4 1.84624 26.77892 2040.02573`
4 0 0 2 1.80624 27.38345 1108.94846`
3 1 -2 4 1.79596 27.54321 0.00781`_LIMIT_MIN_1e-015
0 1 3 4 1.71564 28.86006 2906.69371`
2 2 -2 4 1.69943 29.14134 22.58892`_LIMIT_MIN_1e-015
3 2 -1 4 1.69497 29.21969 3059.67676`
4 1 -1 4 1.67575 29.56244 2073.97656`
1 3 0 4 1.62317 30.54300 214.61153`_LIMIT_MIN_1e-015
2 1 -3 4 1.62063 30.59214 0.00781`_LIMIT_MIN_1e-015
3 1 2 4 1.61948 30.61427 0.00781`_LIMIT_MIN_1e-015
3 2 1 4 1.61437 30.71363 0.00781`_LIMIT_MIN_1e-015
4 0 -2 2 1.59676 31.06087 0.00781`_LIMIT_MIN_1e-015
0 3 1 4 1.59375 31.12097 245.59244`_LIMIT_MIN_1e-015
2 2 2 4 1.59363 31.12337 316.19418`_LIMIT_MIN_1e-015
4 1 1 4 1.57406 31.52043 204.23670`_LIMIT_MIN_1e-015
2 1 3 4 1.48742 33.40866 2948.25612`
2 3 -1 4 1.47691 33.65329 4.88041`_LIMIT_MIN_1e-015
1 2 -3 4 1.47247 33.75785 0.00781`_LIMIT_MIN_1e-015
4 2 0 4 1.46381 33.96354 2606.56519`
2 3 1 4 1.44008 34.54068 7918.65605`
4 0 2 2 1.43265 34.72555 0.00781`_LIMIT_MIN_1e-015
1 2 3 4 1.41870 35.07805 0.00781`_LIMIT_MIN_1e-015
1 3 -2 4 1.41298 35.22474 0.00781`_LIMIT_MIN_1e-015
5 1 0 4 1.38812 35.87667 378.08532`_LIMIT_MIN_1e-015
1 3 2 4 1.38062 36.07825 0.00781`_LIMIT_MIN_1e-015
0 0 4 2 1.37000 36.36786 87.90571`_LIMIT_MIN_1e-015
3 3 0 4 1.36998 36.36828 102.74442`_LIMIT_MIN_1e-015
4 2 -2 4 1.34548 37.05431 896.39199`_LIMIT_MIN_1e-015
2 0 -4 2 1.33402 37.38455 584.95966`_LIMIT_MIN_1e-015
1 1 -4 4 1.32657 37.60213 1120.09869`_LIMIT_MIN_1e-015
4 1 -3 4 1.31876 37.83349 411.62964`_LIMIT_MIN_1e-015
3 2 -3 4 1.31437 37.96458 2.28115`_LIMIT_MIN_1e-015
5 1 -2 4 1.29882 38.43693 472.85236`_LIMIT_MIN_1e-015
1 1 4 4 1.27438 39.20383 5.45089`_LIMIT_MIN_1e-015
3 3 -2 4 1.25950 39.68629 773.08267`_LIMIT_MIN_1e-015
0 4 0 2 1.24932 40.02356 1313.33969`_LIMIT_MIN_1e-015
5 2 -1 4 1.24736 40.08911 341.46742`_LIMIT_MIN_1e-015
4 2 2 4 1.24285 40.24090 7.46069`_LIMIT_MIN_1e-015
}

scale = slAFI;
scale_pks 1e-7

}

macro TCHZ_Peak_Type_mod(u, uv, v, vv, w, wv, z, zv, x, xv, y, yv)
{
#m_argu u
#m_argu v
#m_argu w
#m_argu z
#m_argu x
#m_argu y
If_Prm_Eqn_Rpt(u, uv, min = -1; max = 5;)
If_Prm_Eqn_Rpt(v, vv, min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4)
If_Prm_Eqn_Rpt(w, wv, min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4)
If_Prm_Eqn_Rpt(z, zv, min = Max(-1, Val-.1); max = Min(2, Val+.1); del 1.0e-4)
If_Prm_Eqn_Rpt(x, xv, min = Max(0.0001, Val-.1); max = Min(2, Val+.1); del 1.0e-4 )
If_Prm_Eqn_Rpt(y, yv, min = Max(0.0001, Val-.1); max = Min(2, Val+.1); del 1.0e-4 )
TCHZ_Peak_Type(CeV(u, uv), CeV(v, vv), CeV(w, wv), CeV(z, zv), CeV(x, xv), CeV(y, yv))
}