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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Intermittent segfaults and infinite loops when pose > 10 #224

Closed primaryodors closed 1 year ago

primaryodors commented 1 year ago

Doesn't happen every time.

primaryodors commented 1 year ago

The loop starting on line 4597 of primarydock.cpp may be involved.

for (i=0; i<_INTER_TYPES_LIMIT; i++)
{
    dr[drcount][nodeno].bytype[i] = differential_dock ? fin_total_binding_by_type[i] : total_binding_by_type[i];
    dr[drcount][nodeno].ibytype[i] = init_total_binding_by_type[i];
    dr[drcount][nodeno].ikJmol += init_total_binding_by_type[i];
    dr[drcount][nodeno].kJmol += fin_total_binding_by_type[i];
}