diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index cba14202cf..f7e4900880 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -367,7 +367,7 @@ void FixDeposit::pre_exchange() natom = onemols[imol]->natoms; if (dimension == 3) { r[0] = random->uniform() - 0.5; - r[1] = random->uniform() - 0.5 + r[1] = random->uniform() - 0.5; r[2] = random->uniform() - 0.5; } else { r[0] = r[1] = 0.0; diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp index 3eaad792e8..d3615b0b36 100644 --- a/src/RIGID/fix_shake.cpp +++ b/src/RIGID/fix_shake.cpp @@ -148,7 +148,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : // parse optional args - onemol = NULL; + onemols = NULL; int iarg = next; while (iarg < narg) { @@ -160,17 +160,17 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) : if (atom->molecules[imol]->nset > 1 && comm->me == 0) error->warning(FLERR,"Molecule template for " "fix shake has multiple molecules"); - onemol = atom->molecules[imol]; - nmol = onemol->nset; + onemols = &atom->molecules[imol]; + nmol = onemols[0]->nset; iarg += 2; } else error->all(FLERR,"Illegal fix shake command"); } // error check for Molecule template - if (onemol) { + if (onemols) { for (int i = 0; i < nmol; i++) - if (onemol[i].shakeflag == 0) + if (onemols[i]->shakeflag == 0) error->all(FLERR,"Fix shake molecule template must have shake info"); } @@ -656,7 +656,7 @@ void FixShake::find_clusters() if (me == 0 && screen) fprintf(screen,"Finding SHAKE clusters ...\n"); - onemols = atom->avec->onemols; + atommols = atom->avec->onemols; tagint *tag = atom->tag; int *type = atom->type; @@ -701,7 +701,7 @@ void FixShake::find_clusters() imol = molindex[i]; if (imol < 0) continue; iatom = molatom[i]; - max = MAX(max,onemols[imol]->nspecial[iatom][0]); + max = MAX(max,atommols[imol]->nspecial[iatom][0]); } } @@ -736,9 +736,9 @@ void FixShake::find_clusters() if (imol < 0) continue; iatom = molatom[i]; tagprev = tag[i] - iatom - 1; - npartner[i] = onemols[imol]->nspecial[iatom][0]; + npartner[i] = atommols[imol]->nspecial[iatom][0]; for (j = 0; j < npartner[i]; j++) - partner_tag[i][j] = onemols[imol]->special[iatom][j] + tagprev;; + partner_tag[i][j] = atommols[imol]->special[iatom][j] + tagprev;; } } @@ -2266,9 +2266,9 @@ int FixShake::bondtype_findset(int i, tagint n1, tagint n2, int setflag) int iatom = atom->molatom[i]; tagint *tag = atom->tag; tagint tagprev = tag[i] - iatom - 1; - tagint *batom = onemols[imol]->bond_atom[iatom]; - btype = onemols[imol]->bond_type[iatom]; - nbonds = onemols[imol]->num_bond[iatom]; + tagint *batom = atommols[imol]->bond_atom[iatom]; + btype = atommols[imol]->bond_type[iatom]; + nbonds = atommols[imol]->num_bond[iatom]; for (m = 0; m < nbonds; m++) { if (n1 == tag[i] && n2 == batom[m]+tagprev) break; @@ -2322,10 +2322,10 @@ int FixShake::angletype_findset(int i, tagint n1, tagint n2, int setflag) int iatom = atom->molatom[i]; tagint *tag = atom->tag; tagint tagprev = tag[i] - iatom - 1; - tagint *aatom1 = onemols[imol]->angle_atom1[iatom]; - tagint *aatom3 = onemols[imol]->angle_atom3[iatom]; - atype = onemols[imol]->angle_type[iatom]; - nangles = onemols[imol]->num_angle[iatom]; + tagint *aatom1 = atommols[imol]->angle_atom1[iatom]; + tagint *aatom3 = atommols[imol]->angle_atom3[iatom]; + atype = atommols[imol]->angle_type[iatom]; + nangles = atommols[imol]->num_angle[iatom]; for (m = 0; m < nangles; m++) { if (n1 == aatom1[m]+tagprev && n2 == aatom3[m]+tagprev) break; @@ -2469,13 +2469,13 @@ void FixShake::set_molecule(int nlocalprev, tagint tagprev, int imol, if (nlocalprev == nlocal) return; tagint *tag = atom->tag; - tagint **mol_shake_atom = onemol[imol].shake_atom; - int **mol_shake_type = onemol[imol].shake_type; + tagint **mol_shake_atom = onemols[imol]->shake_atom; + int **mol_shake_type = onemols[imol]->shake_type; for (int i = nlocalprev; i < nlocal; i++) { m = tag[i] - tagprev-1; - flag = shake_flag[i] = onemol[imol].shake_flag[m]; + flag = shake_flag[i] = onemols[imol]->shake_flag[m]; if (flag == 1) { shake_atom[i][0] = mol_shake_atom[m][0] + tagprev; @@ -2653,7 +2653,7 @@ void *FixShake::extract(const char *str, int &dim) { dim = 0; if (strcmp(str,"onemol") == 0) { - return onemol; + return onemols; } return NULL; } diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index deb617a127..18e3474205 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -103,8 +103,8 @@ class FixShake : public Fix { double *a_ave,*a_max,*a_min; double *a_ave_all,*a_max_all,*a_min_all; - class Molecule **onemols; // atom style template pointer - class Molecule *onemol; // molecule added on-the-fly + class Molecule **atommols; // atom style template pointer + class Molecule **onemols; // molecule added on-the-fly int nmol; void find_clusters();