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

debugging surface compute

Browse Source
This commit is contained in:
jtclemm
2023-07-16 16:26:57 -06:00
parent 4ae41edee7
commit 71abebb1d7
5 changed files with 21 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

24
src/RHEO/compute_rheo_surface.cpp
View File

@ -82,6 +82,8 @@ void ComputeRHEOSurface::init()
threshold_style = fix_rheo->surface_style;
threshold_divr = fix_rheo->divr_surface;
threshold_z = fix_rheo->zmin_surface;
threshold_splash = fix_rheo->zmin_splash;
interface_flag = fix_rheo->interface_flag;
cutsq = cut * cut;
@ -202,13 +204,15 @@ void ComputeRHEOSurface::compute_peratom()
rhoj = rho[j];
// Add corrections for walls
if (fluidi && (!fluidj)) {
rhoj = compute_interface->correct_rho(j, i);
} else if ((!fluidi) && fluidj) {
rhoi = compute_interface->correct_rho(i, j);
} else if ((!fluidi) && (!fluidj)) {
rhoi = rho0;
rhoj = rho0;
if (interface_flag) {
if (fluidi && (!fluidj)) {
rhoj = compute_interface->correct_rho(j, i);
} else if ((!fluidi) && fluidj) {
rhoi = compute_interface->correct_rho(i, j);
} else if ((!fluidi) && (!fluidj)) {
rhoi = rho0;
rhoj = rho0;
}
}
Voli = mass[itype] / rhoi;
@ -262,7 +266,7 @@ void ComputeRHEOSurface::compute_peratom()
if (divr[i] < threshold_divr) {
status[i] |= STATUS_SURFACE;
rsurface[i] = 0.0;
if (coordination[i] < threshold_z)
if (coordination[i] < threshold_splash)
status[i] |= STATUS_SPLASH;
}
}
@ -272,10 +276,10 @@ void ComputeRHEOSurface::compute_peratom()
if (mask[i] & groupbit) {
status[i] |= STATUS_BULK;
rsurface[i] = cut;
if (coordination[i] < threshold_divr) {
if (coordination[i] < threshold_z) {
status[i] |= STATUS_SURFACE;
rsurface[i] = 0.0;
if (coordination[i] < threshold_z)
if (coordination[i] < threshold_splash)
status[i] |= STATUS_SPLASH;
}
}