ICODE-ADC/lammps
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new accessor APIs for fixes and computes in Modify plus a few applications

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This commit is contained in:
Axel Kohlmeyer
2021-08-08 17:25:06 -04:00
parent ef04f6ca69
commit 5b40e4cb38
20 changed files with 397 additions and 388 deletions
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11
src/atom.cpp
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@ -1700,8 +1700,7 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
void Atom::data_fix_compute_variable(int nprev, int nnew)
{
for (int m = 0; m < modify->nfix; m++) {
Fix *fix = modify->fix[m];
for (const auto &fix : modify->get_fix_list()) {
if (fix->create_attribute)
for (int i = nprev; i < nnew; i++)
fix->set_arrays(i);
@ -2238,15 +2237,13 @@ void Atom::setup_sort_bins()
#ifdef LMP_GPU
if (userbinsize == 0.0) {
int ifix = modify->find_fix("package_gpu");
if (ifix >= 0) {
FixGPU *fix = (FixGPU *)modify->get_fix_by_id("package_gpu");
if (fix) {
const double subx = domain->subhi[0] - domain->sublo[0];
const double suby = domain->subhi[1] - domain->sublo[1];
const double subz = domain->subhi[2] - domain->sublo[2];
FixGPU *fix = static_cast<FixGPU *>(modify->fix[ifix]);
binsize = fix->binsize(subx, suby, subz, atom->nlocal,
neighbor->cutneighmax);
binsize = fix->binsize(subx, suby, subz, atom->nlocal,neighbor->cutneighmax);
bininv = 1.0 / binsize;
nbinx = static_cast<int> (ceil(subx * bininv));