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PowderN fix potential edge cases #2579

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PowderN fix potential edge cases #2579

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e68ea2b
Patches for 2 rare, potential pitfalls:
willend Jul 21, 2026
8162da3
Fix for unbound labeldir var, temporarily test BNL only
willend Jul 21, 2026
198304c
Remodel from basictest solution
willend Jul 21, 2026
3119554
Now works again. Use mpi=auto and sync McStas <-> McXtrace
willend Jul 21, 2026
dd80dd2
Port edge-case protection from McStas PowderN to McXtrace
willend Jul 22, 2026
44f4613
Merge branch 'main' into PowderN-fix-potential-edge-cases
willend Aug 9, 2026
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12 changes: 8 additions & 4 deletions mcstas-comps/samples/PowderN.comp
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Original file line number Diff line number Diff line change
Expand Up @@ -745,7 +745,10 @@ SHARE
/* check if a line_info element has been recorded already - not on OpenACC */
#ifndef OPENACC
if (v >= line_info->v_min && v <= line_info->v_max && line_info->neutron_passed >= CHAR_BUF_LENGTH) {
line = (int)floor (v - line_info->v_min) * CHAR_BUF_LENGTH / (line_info->v_max - line_info->v_min);
double frac = (v - line_info->v_min) / (line_info->v_max - line_info->v_min);
line = (int)floor(frac * CHAR_BUF_LENGTH);
if (line < 0) line = 0;
if (line >= CHAR_BUF_LENGTH) line = CHAR_BUF_LENGTH - 1;
Nq = line_info->xs_Nq[line];
*sum = line_info->xs_sum[line];
if (!Nq && *sum == 0) {
Expand Down Expand Up @@ -1172,10 +1175,11 @@ TRACE
if (neutrontype == 3) { /* Make coherent scattering event */
if (line_info.count > 0) {
/* choose line */
if (Nq > 1)
if (Nq > 1) {
line = floor (Nq * rand01 ()); /* Select between Nq powder lines */
else
line = 0;
if (line >= Nq) line = (int)Nq - 1; /* guard rand01()==1.0 edge case */
} else
line = 0;
if (line_info.w_v[line])
arg = line_info.q_v[line] * (1 + line_info.w_v[line] * randnorm ()) / (2.0 * v);
else
Expand Down
10 changes: 7 additions & 3 deletions mcxtrace-comps/samples/PowderN.comp
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Original file line number Diff line number Diff line change
Expand Up @@ -596,7 +596,10 @@ SHARE
/* check if a line_info element has been recorded already - not on OpenACC */
#ifndef OPENACC
if (k >= line_info->k_min && k <= line_info->k_max && line_info->photon_passed >= CHAR_BUF_LENGTH) {
line = (int)floor (k - line_info->k_min) * CHAR_BUF_LENGTH / (line_info->k_max - line_info->k_min);
double frac = (k - line_info->k_min) / (line_info->k_max - line_info->k_min);
line = (int)floor(frac * CHAR_BUF_LENGTH);
if (line < 0) line = 0;
if (line >= CHAR_BUF_LENGTH) line = CHAR_BUF_LENGTH - 1;
Nq = line_info->xs_Nq[line];
*sum = line_info->xs_sum[line];
if (!Nq && *sum == 0) {
Expand Down Expand Up @@ -1070,9 +1073,10 @@ TRACE
if (photontype == 3) { /* Make coherent scattering event */
if (line_info.count > 0) {
/* choose line */
if (Nq > 1)
if (Nq > 1) {
line = floor (Nq * rand01 ()); /* Select between Nq powder lines */
else
if (line >= Nq) line = (int)Nq - 1; /* guard rand01()==1.0 edge case */
} else
line = 0;
if (line_info.w[line])
arg = line_info.q[line] * (1 + line_info.w[line] * randnorm ()) / (2.0 * k);
Expand Down
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