ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fixing misc bugs with interfaces

Browse Source
This commit is contained in:
jtclemm
2023-05-23 22:12:34 -06:00
parent b4e1effe5f
commit 6f59b7c5e0
7 changed files with 77 additions and 35 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
src/RHEO/compute_rheo_interface.cpp
View File

@ -170,9 +170,10 @@ void ComputeRHEOInterface::compute_peratom()
chi[i] += w;
} else {
if (!fluidi) {
dot = (-fp_store[0][j] + fp_store[0][i]) * delx;
dot += (-fp_store[1][j] + fp_store[1][i]) * dely;
dot += (-fp_store[2][j] + fp_store[2][i]) * delz;
dot = (-fp_store[j][0] + fp_store[i][0]) * delx;
dot += (-fp_store[j][1] + fp_store[i][1]) * dely;
dot += (-fp_store[j][2] + fp_store[i][2]) * delz;
rho[i] += w * (csq * (rho[j] - rho0) - rho[j] * dot);
normwf[i] += w;
}
@ -184,9 +185,10 @@ void ComputeRHEOInterface::compute_peratom()
chi[j] += w;
} else {
if (!fluidj) {
dot = (-fp_store[0][i] + fp_store[0][j]) * delx;
dot += (-fp_store[1][i] + fp_store[1][j]) * dely;
dot += (-fp_store[2][i] + fp_store[2][j]) * delz;
dot = (-fp_store[i][0] + fp_store[j][0]) * delx;
dot += (-fp_store[i][1] + fp_store[j][1]) * dely;
dot += (-fp_store[i][2] + fp_store[j][2]) * delz;
rho[j] += w * (csq * (rho[i] - rho0) + rho[i] * dot);
normwf[j] += w;
}
@ -342,7 +344,7 @@ void ComputeRHEOInterface::store_forces()
// If forces are overwritten by a fix, there are no pressure forces
// so just normalize
auto fixlist = modify->get_fix_by_style("setforce");
if (fixlist.size() == 0) {
if (fixlist.size() != 0) {
for (const auto &fix : fixlist) {
for (int i = 0; i < atom->nlocal; i++) {
minv = 1.0 / mass[type[i]];