VMD-L Mailing List
From: William Ray (ray.29_at_osu.edu)
Date: Thu Sep 27 2012 - 15:13:03 CDT
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And, I think I might have it?
Molecule.C : get_new_frames()
Where it's trying to decide if there were forces applied in the previous timestep that need to be cancelled in this one:
for(ii=0; ii<last_force_indices.num(); ii++) {
int j;
int index_missing=1;
for (j=0; j<force_indices.num(); j++) {
if (force_indices[j]==last_force_indices[ii]) {
index_missing=0;
break;
}
}
if (index_missing) {
// this one didn't show up this time
zero_force_indices.append(force_indices[j]);
zero_forces.append(0);
zero_forces.append(0);
zero_forces.append(0);
}
}
I'm pretty sure that
zero_force_indices.append(force_indices[j]);
should actually be
zero_force_indices.append(last_force_indices[ii]);
If I understand correctly, the intent is to accumulate appropriate last_force_indices when they're not present in the current force_indices array.
If you have multiple forces being deleted however, the current code will append the same current (force_indices[j]) index to the zero_force_indices array, for every now-missing force.
It's possible this works with a single atom selection, because both indices are serendipitously zero?
... wish I could make this compile! I feel like a complete dolt trying to debug from the source alone.
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