diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp index b595901a05..8da904100e 100644 --- a/src/fix_deform.cpp +++ b/src/fix_deform.cpp @@ -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]; } } }