diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index a3ff3fd0f5..0b6a27888f 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -779,7 +779,7 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 4162b71374..144ef26f19 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1722,7 +1722,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = ATOTAGINT(values[0]); + h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 318e79d955..40303051b2 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -974,7 +974,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = ATOTAGINT(values[0]); + h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index d93b98a4b0..7e217df2a6 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -2547,7 +2547,7 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index 38c33e5963..6b7468558e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -3735,6 +3735,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp) if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) { sigB=dsigB1; pp1=2.0*betaS_ij; + xtmp[0]=x[bt_j][0]-x[bt_i][0]; + xtmp[1]=x[bt_j][1]-x[bt_i][1]; + xtmp[2]=x[bt_j][2]-x[bt_i][2]; for(pp=0;pp<3;pp++) { bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp]; } diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index b6f5a013cb..4eba471b8f 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -791,8 +791,8 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -820,7 +820,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecAngle::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index b9d4177b4f..0bcd614f94 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -737,8 +737,8 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -765,7 +765,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecBond::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index e71e23a661..76c60ba121 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -940,8 +940,8 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -973,7 +973,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecFull::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); q[nlocal] = utils::numeric(FLERR,values[1],true,lmp); num_bond[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 1bafb6dc43..73cec70456 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -924,8 +924,8 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -955,7 +955,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 27c6ab4183..c9ccfc6d2b 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -739,11 +739,11 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); if (tag[nlocal] <= 0) error->one(FLERR,"Invalid atom ID in Atoms section of data file"); - molecule[nlocal] = ATOTAGINT(values[1]); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1; @@ -778,7 +778,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1; molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; return 3; diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 47b88995b8..20cc3a30e4 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -791,7 +791,7 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index f5560b6ee9..edb032088a 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -811,7 +811,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index c12798688e..3dc624e4b8 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -914,7 +914,7 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index bf11840d1e..d1768d473e 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -813,7 +813,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 707a75c7c1..552a89c04a 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -796,7 +796,7 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index dccc8b9efa..edc7a34331 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -758,7 +758,7 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 0aa6aedcee..4c9db36645 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -797,7 +797,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp index 278baa2024..74ac47066b 100644 --- a/src/USER-MESO/atom_vec_tdpd.cpp +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -789,7 +789,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index 5cc411a832..93a6f1308f 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -1026,13 +1026,13 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR, "Invalid atom type in Atoms section of data file"); - molecule[nlocal] = ATOTAGINT(values[2]); + molecule[nlocal] = utils::tnumeric(FLERR,values[2],true,lmp); if (molecule[nlocal] <= 0) error->one(FLERR, "Invalid molecule in Atoms section of data file"); diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 59e6638f16..cd7c2251ab 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -842,7 +842,7 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 3cf037f182..25a28f1668 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -611,7 +611,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 53ed708c4e..5e83946078 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1278,7 +1278,7 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 923d892acd..9f35d16ff0 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -662,7 +662,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 586e6a80ff..9afb4712aa 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1140,7 +1140,7 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 9ad07b9032..9e9dbc95f0 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -862,7 +862,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 30736c02c9..695ced13fd 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1034,8 +1034,8 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1079,7 +1079,7 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecLine::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (line[nlocal] == 0) line[nlocal] = -1; diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 9d52d005ba..75136503ea 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -962,7 +962,7 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 640e0fcb34..3b7bfe5377 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1433,8 +1433,8 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1481,7 +1481,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTri::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (tri[nlocal] == 0) tri[nlocal] = -1;