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Merge branch 'develop' into gran-temp

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This commit is contained in:
jtclemm
2023-01-10 09:58:50 -07:00
parent 531912a3c8 b3396f109b
commit f175a15627
1738 changed files with 304144 additions and 98116 deletions
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14
src/set.cpp
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@ -865,8 +865,11 @@ void Set::set(int keyword)
else if (keyword == VX) atom->v[i][0] = dvalue;
else if (keyword == VY) atom->v[i][1] = dvalue;
else if (keyword == VZ) atom->v[i][2] = dvalue;
else if (keyword == CHARGE) atom->q[i] = dvalue;
else if (keyword == MASS) {
else if (keyword == CHARGE) {
atom->q[i] = dvalue;
// ensure that scaled charges are consistent the new charge value
if (atom->epsilon) atom->q_scaled[i] = dvalue / atom->epsilon[i];
} else if (keyword == MASS) {
if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command");
atom->rmass[i] = dvalue;
}
@ -1104,14 +1107,11 @@ void Set::set(int keyword)
else if (keyword == EPSILON) {
if (dvalue >= 0.0) {
// compute the unscaled charge value (i.e. atom->q_unscaled)
// assign the new local dielectric constant
// update both the scaled and unscaled charge values
// update both the scaled charge value
double q_unscaled = atom->q[i] * atom->epsilon[i];
atom->epsilon[i] = dvalue;
atom->q[i] = q_unscaled / dvalue;
atom->q_unscaled[i] = q_unscaled;
atom->q_scaled[i] = atom->q[i] / dvalue;
}
}