exporting d_Is peaks' scale factor using Prm_There() failed in TOPAS 7

xuerun

Dear TOPASers,

I was using a macro to export the scale factor of a peak phases (actually, it was a set of peaks). The code works fine in TOPAS 6, but it doesn't work in TOPAS 7 anymore without any error or interruption. It seems that the section of code was simply ignored. So still have to stick to version 6 even the version 7 is available for us.

The Prm_There() macro was used to detect if the d_Is phases is there or not. This phases is not always defined so need to check if the phases is there or not. I was wondering, there might be some changes in the macro Prm_There(). Anyone saw issues for this macro?

Thanks in advance for your help or comments!

Here is my code:

the d_Is phase****

d_Is
scale S_CSH 0.475115592phase_name "CSH" MVW( !M_CSH 0.000, !V_CSH 1.000, 0.000)
K_Factor_WP( 0.00000) prm D_CSH = (1.6605402 Get(cell_mass) / Get(cell_volume)); : 0.00000 d 3.04188296 peak_type spv spv_h1 0.549466678 spv_h2 1.2157232 spv_l1 1_LIMIT_MAX_1 spv_l2 1_LIMIT_MAX_1 d_Is scale S_CSH 0.475115592
d 2.83994363
peak_type spv
spv_h1 7.98932943
spv_h2 1.73884272
spv_l1 1.14762052e-040_LIMIT_MIN_0
spv_l2 0.999986254_LIMIT_MAX_1

**the export code************

for xdds {
if Prm_There(S_CSH) {
if Prm_There(k_factor_wp) {
} else {
local !k_factor_wp 0
}
Out_String(filename)
Out_String(";")
Out(Get(range),"%1.0f;")
Out_String("CSH;")
Out_String("d_Is;")
Out(1,"%20.14f;")
Out(S_CSH,"%20.14e;")
Out(k_factor_wp_,"%20.14f;")
Out(V_CSH,"%20.14f;")
Out(D_CSH,"%20.14f;")
Out(Get (r_wp), "%20.14f;")
Out(Get (r_exp), "%20.14f;\n")
} else {}
}

alan-coelho

Hi Xuerun, can you email me your INP and data file please and I will have a look at what is happening. cheers alan

xuerun

Here is the reply from Alan which solved my issue. Many thanks to Alan's swift support!
The definition of "Prm" should be in the correct level where the "Prm_There()" is used - "XDD" level or "str/d_Is/hkl" level.

Dear Xuerun

The attached is your INP file modified. To iterate over d_Is then use:

        for d_Iss {

}

I commented out the output of lattice parameters for the d_Is phase as that phase does not have lattice parameters.

+++++++++++++++++++++

I also commented out the following:

           } else { }

The above is not necessary.

+++++++++++++++++++++

The following ‘if’ statement won’t be true as S_SCH , as defined, is local to the d_Is phase:

           d_Is
                          scale S_CSH …
                          …
           if Prm_There(S_CSH)  {  
                          … NOT TRUE
           }

Use instead something like:

           prm S_CSH …
           d_Is
                          scale S_CSH …
                          …
           if Prm_There(S_CSH)  {  
                          … TRUE
           }

Cheers
Alan