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Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric

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This commit is contained in:
Trung Nguyen
2023-01-09 00:24:14 -06:00
parent 52b84c9776
commit f34fd96185
2 changed files with 8 additions and 5 deletions
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6
src/DIELECTRIC/compute_efield_atom.cpp
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@ -93,15 +93,15 @@ void ComputeEfieldAtom::setup()
if (strcmp(force->pair_style, "lj/cut/coul/long/dielectric") == 0) if (strcmp(force->pair_style, "lj/cut/coul/long/dielectric") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulLongDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulLongDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "lj/cut/coul/long/dielectric/omp") == 0) else if (strcmp(force->pair_style, "lj/cut/coul/long/dielectric/omp") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulLongDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulMSMDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "lj/cut/coul/msm/dielectric") == 0) else if (strcmp(force->pair_style, "lj/cut/coul/msm/dielectric") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulMSMDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulMSMDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "lj/cut/coul/cut/dielectric") == 0) else if (strcmp(force->pair_style, "lj/cut/coul/cut/dielectric") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulCutDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulCutDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "lj/cut/coul/cut/dielectric/omp") == 0) else if (strcmp(force->pair_style, "lj/cut/coul/cut/dielectric/omp") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulCutDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulDebyeDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "lj/cut/coul/debye/dielectric") == 0) else if (strcmp(force->pair_style, "lj/cut/coul/debye/dielectric") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulCutDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulDebyeDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "lj/cut/coul/debye/dielectric/omp") == 0) else if (strcmp(force->pair_style, "lj/cut/coul/debye/dielectric/omp") == 0)
efield_pair = (dynamic_cast<PairLJCutCoulCutDielectric *>(force->pair))->efield; efield_pair = (dynamic_cast<PairLJCutCoulCutDielectric *>(force->pair))->efield;
else if (strcmp(force->pair_style, "coul/long/dielectric") == 0) else if (strcmp(force->pair_style, "coul/long/dielectric") == 0)

7
src/set.cpp
View File

@ -855,8 +855,11 @@ void Set::set(int keyword)
else if (keyword == VX) atom->v[i][0] = dvalue; else if (keyword == VX) atom->v[i][0] = dvalue;
else if (keyword == VY) atom->v[i][1] = dvalue; else if (keyword == VY) atom->v[i][1] = dvalue;
else if (keyword == VZ) atom->v[i][2] = dvalue; else if (keyword == VZ) atom->v[i][2] = dvalue;
else if (keyword == CHARGE) atom->q[i] = dvalue; else if (keyword == CHARGE) {
else if (keyword == MASS) { 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"); if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command");
atom->rmass[i] = dvalue; atom->rmass[i] = dvalue;
} }