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

Adding h_ratelo calculation

Browse Source
This commit is contained in:
jtclemm
2023-06-23 14:13:32 -06:00
parent 60173c477d
commit d6532d3550
1 changed files with 6 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/fix_deform.cpp
View File

@ -1114,7 +1114,8 @@ void FixDeform::set_strain()
set[i].hi_target = set[i].hi_start + 0.5 * del;
h_rate[i] = input->variable->compute_equal(set[i].hratevar);
h_ratelo[i] = -0.5 * h_rate[i];
} else if (set[i].style != VOLUME) {
} else if (set[i].style == FINAL || set[i].style == DELTA || set[i].style == SCALE ||
set[i].style == VEL || set[i].style == ERATE) {
set[i].lo_target = set[i].lo_start + delta * (set[i].lo_stop - set[i].lo_start);
set[i].hi_target = set[i].hi_start + delta * (set[i].hi_stop - set[i].hi_start);
}
@ -1215,6 +1216,7 @@ void FixDeform::set_pressure()
if (max_h_rate != 0)
if (fabs(set[i].ptarget) > max_h_rate)
h_rate[i] = max_h_rate * h_rate[i] / fabs(h_rate[i]);
h_ratelo[i] = -0.5 * h_rate[i];
double offset = 0.5 * (domain->boxhi[i] - domain->boxlo[i]) * (1.0 + update->dt * h_rate[i]);
set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - offset;
@ -1324,6 +1326,7 @@ void FixDeform::set_volume()
}
h_rate[i] = (2.0 * shift / (domain->boxhi[i] - domain->boxlo[i]) - 1.0) / update->dt;
h_ratelo[i] = -0.5 * h_rate[i];
set[i].lo_target = 0.5 * (set[i].lo_start + set[i].hi_start) - shift;
set[i].hi_target = 0.5 * (set[i].lo_start + set[i].hi_start) + shift;
@ -1355,6 +1358,7 @@ void FixDeform::set_iso()
// Recalculate h_rate
h_rate[i] = (set[i].hi_target - set[i].lo_target) / (domain->boxhi[i] - domain->boxlo[i]) - 1.0;
h_rate[i] /= update->dt;
h_ratelo[i] = -0.5 * h_rate[i];
}
} else if (set[6].style == PRESSURE) {
@ -1387,6 +1391,7 @@ void FixDeform::set_iso()
// Recalculate h_rate
h_rate[i] = (set[i].hi_target - set[i].lo_target) / (domain->boxhi[i] - domain->boxlo[i]) - 1.0;
h_rate[i] /= update->dt;
h_ratelo[i] = -0.5 * h_rate[i];
}
}
}