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Sorting atom callback lists

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This commit is contained in:
jtclemm
2020-06-11 14:03:59 -06:00
committed by GitHub
parent 14fb49c1cb
commit 006ada3a52
1 changed files with 40 additions and 5 deletions
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45
src/atom.cpp
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@ -2050,7 +2050,7 @@ void Atom::setup_sort_bins()
void Atom::add_callback(int flag)
{
int ifix;
int ifix, i, j;
// find the fix
// if find NULL ptr:
@ -2062,28 +2062,63 @@ void Atom::add_callback(int flag)
for (ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix] == NULL) break;
// add callback to lists, reallocating if necessary
// insert callback into sorted lists, reallocating if necessary
// sorting is required in cases where fixes were replaced as it ensures atom
// data is read/written/transfered in the same order that fixes are called
if (flag == 0) {
if (nextra_grow == nextra_grow_max) {
nextra_grow_max += DELTA;
memory->grow(extra_grow,nextra_grow_max,"atom:extra_grow");
}
extra_grow[nextra_grow] = ifix;
for(i = 0; i < nextra_grow; i ++)
if(ifix < extra_grow[i]) break;
if(i == nextra_grow) {
extra_grow[nextra_grow] = ifix;
} else {
for(j = nextra_grow-1; j >= i; j --)
extra_grow[j+1] = extra_grow[j];
extra_grow[i] = ifix;
}
nextra_grow++;
} else if (flag == 1) {
if (nextra_restart == nextra_restart_max) {
nextra_restart_max += DELTA;
memory->grow(extra_restart,nextra_restart_max,"atom:extra_restart");
}
extra_restart[nextra_restart] = ifix;
for(i = 0; i < nextra_restart; i ++)
if(ifix < extra_restart[i]) break;
if(i == nextra_restart) {
extra_restart[nextra_restart] = ifix;
} else {
for(j = nextra_restart-1; j >= i; j --)
extra_restart[j+1] = extra_restart[j];
extra_restart[i] = ifix;
}
nextra_restart++;
} else if (flag == 2) {
if (nextra_border == nextra_border_max) {
nextra_border_max += DELTA;
memory->grow(extra_border,nextra_border_max,"atom:extra_border");
}
extra_border[nextra_border] = ifix;
for(i = 0; i < nextra_border; i ++)
if(ifix < extra_border[i]) break;
if(i == nextra_border) {
extra_border[nextra_border] = ifix;
} else {
for(j = nextra_border-1; j >= i; j --)
extra_border[j+1] = extra_border[j];
extra_border[i] = ifix;
}
nextra_border++;
}
}