diff --git a/src/read_data.cpp b/src/read_data.cpp index cf7b224db2..1afcd76dac 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -174,13 +174,13 @@ void ReadData::command(int narg, char **arg) addflag = VALUE; bigint offset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp); if (offset > MAXTAGINT) - error->all(FLERR, "Read data add IDoffset {} is too big", offset); + error->all(FLERR, iarg, "Read data add IDoffset {} is too big", offset); id_offset = offset; if (atom->molecule_flag) { offset = utils::bnumeric(FLERR, arg[iarg + 2], false, lmp); if (offset > MAXTAGINT) - error->all(FLERR, "Read data add MOLoffset {} is too big", offset); + error->all(FLERR, iarg, "Read data add MOLoffset {} is too big", offset); mol_offset = offset; iarg++; } @@ -195,7 +195,7 @@ void ReadData::command(int narg, char **arg) doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp); ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp); if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0) - error->all(FLERR, "Illegal read_data offset value(s)"); + error->all(FLERR, iarg, "Illegal read_data offset value(s)"); iarg += 6; } else if (strcmp(arg[iarg], "shift") == 0) { if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data shift", error); @@ -204,7 +204,8 @@ void ReadData::command(int narg, char **arg) shift[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp); shift[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp); if (domain->dimension == 2 && shift[2] != 0.0) - error->all(FLERR, "Non-zero read_data shift z value for 2d simulation not allowed"); + error->all(FLERR, iarg + 2, + "Non-zero read_data shift z value for 2d simulation not allowed"); iarg += 4; } else if (strcmp(arg[iarg], "nocoeff") == 0) { coeffflag = 0; @@ -213,86 +214,92 @@ void ReadData::command(int narg, char **arg) if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/atom/types", error); extra_atom_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (extra_atom_types < 0) - error->all(FLERR, "Illegal read_data extra/atom/types value {}", extra_atom_types); + error->all(FLERR, iarg + 1, "Illegal read_data extra/atom/types value {}", + extra_atom_types); iarg += 2; } else if (strcmp(arg[iarg], "extra/bond/types") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/types", error); if (!atom->avec->bonds_allow) - error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No bonds allowed with atom style {}", atom->get_style()); extra_bond_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (extra_bond_types < 0) - error->all(FLERR, "Illegal read_data extra/bond/types value {}", extra_bond_types); + error->all(FLERR, iarg + 1, "Illegal read_data extra/bond/types value {}", + extra_bond_types); iarg += 2; } else if (strcmp(arg[iarg], "extra/angle/types") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/types", error); if (!atom->avec->angles_allow) - error->all(FLERR, "No angles allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No angles allowed with atom style {}", atom->get_style()); extra_angle_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (extra_angle_types < 0) - error->all(FLERR, "Illegal read_data extra/angle/types value {}", extra_angle_types); + error->all(FLERR, iarg + 1, "Illegal read_data extra/angle/types value {}", + extra_angle_types); iarg += 2; } else if (strcmp(arg[iarg], "extra/dihedral/types") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/types", error); if (!atom->avec->dihedrals_allow) - error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No dihedrals allowed with atom style {}", atom->get_style()); extra_dihedral_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (extra_dihedral_types < 0) - error->all(FLERR, "Illegal read_data extra/dihedral/types value {}", extra_dihedral_types); + error->all(FLERR, iarg + 1, "Illegal read_data extra/dihedral/types value {}", + extra_dihedral_types); iarg += 2; } else if (strcmp(arg[iarg], "extra/improper/types") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/types", error); if (!atom->avec->impropers_allow) - error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No impropers allowed with atom style {}", atom->get_style()); extra_improper_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (extra_improper_types < 0) - error->all(FLERR, "Illegal read_data extra/improper/types value {}", extra_improper_types); + error->all(FLERR, iarg + 1, "Illegal read_data extra/improper/types value {}", + extra_improper_types); iarg += 2; } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/per/atom", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No bonds allowed with atom style {}", atom->get_style()); atom->extra_bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (atom->extra_bond_per_atom < 0) - error->all(FLERR, "Illegal read_data extra/bond/per/atom value {}", + error->all(FLERR, iarg + 1, "Illegal read_data extra/bond/per/atom value {}", atom->extra_bond_per_atom); iarg += 2; } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/per/atom", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR, "No angles allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No angles allowed with atom style {}", atom->get_style()); atom->extra_angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (atom->extra_angle_per_atom < 0) - error->all(FLERR, "Illegal read_data extra/angle/per/atom value {}", + error->all(FLERR, iarg + 1, "Illegal read_data extra/angle/per/atom value {}", atom->extra_angle_per_atom); iarg += 2; } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/per/atom", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No dihedrals allowed with atom style {}", atom->get_style()); atom->extra_dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (atom->extra_dihedral_per_atom < 0) - error->all(FLERR, "Illegal read_data extra/dihedral/per/atom value {}", + error->all(FLERR, iarg + 1, "Illegal read_data extra/dihedral/per/atom value {}", atom->extra_dihedral_per_atom); iarg += 2; } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/per/atom", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No impropers allowed with atom style {}", atom->get_style()); atom->extra_improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (atom->extra_improper_per_atom < 0) - error->all(FLERR, "Illegal read_data extra/improper/per/atom value {}", + error->all(FLERR, iarg + 1, "Illegal read_data extra/improper/per/atom value {}", atom->extra_improper_per_atom); iarg += 2; } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) { if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/special/per/atom", error); if (atom->molecular == Atom::ATOMIC) - error->all(FLERR, "No bonded interactions allowed with atom style {}", atom->get_style()); + error->all(FLERR, iarg + 1, "No bonded interactions allowed with atom style {}", + atom->get_style()); force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); if (force->special_extra < 0) - error->all(FLERR, "Illegal read_data extra/special/per/atom value {}", + error->all(FLERR, iarg + 1, "Illegal read_data extra/special/per/atom value {}", force->special_extra); iarg += 2; } else if (strcmp(arg[iarg], "group") == 0) { @@ -309,12 +316,12 @@ void ReadData::command(int narg, char **arg) fix_section = (char **) memory->srealloc(fix_section, (nfix + 1) * sizeof(char *), "read_data:fix_section"); if (is_data_section(arg[iarg + 3])) - error->all(FLERR, + error->all(FLERR, iarg + 3, "Custom data section name {} for fix {} collides with existing data section", arg[iarg + 3], arg[iarg + 1]); fix_index[nfix] = modify->get_fix_by_id(arg[iarg + 1]); if (!fix_index[nfix]) - error->all(FLERR, "Fix ID {} for read_data does not exist", arg[iarg + 1]); + error->all(FLERR, iarg + 1, "Fix ID {} for read_data does not exist", arg[iarg + 1]); if (strcmp(arg[iarg + 2], "NULL") == 0) fix_header[nfix] = nullptr; else @@ -327,7 +334,7 @@ void ReadData::command(int narg, char **arg) iarg += 4; } else - error->all(FLERR, "Unknown read_data keyword {}", arg[iarg]); + error->all(FLERR, iarg, "Unknown read_data keyword {}", arg[iarg]); } // error checks @@ -339,11 +346,12 @@ void ReadData::command(int narg, char **arg) "Reading a data file with shrinkwrap boundaries is not " "compatible with a MSM KSpace style"); if (domain->box_exist && !addflag) - error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined" - + utils::errorurl(34)); + error->all(FLERR, + "Cannot use read_data without add keyword after simulation box is defined" + + utils::errorurl(34)); if (!domain->box_exist && addflag) - error->all(FLERR, "Cannot use read_data add before simulation box is defined" - + utils::errorurl(33)); + error->all(FLERR, + "Cannot use read_data add before simulation box is defined" + utils::errorurl(33)); if (offsetflag) { if (addflag == NONE) { error->all(FLERR, "Cannot use read_data offset without add keyword"); @@ -366,7 +374,7 @@ void ReadData::command(int narg, char **arg) // check if data file is available and readable if (!platform::file_is_readable(arg[0])) - error->all(FLERR, "Cannot open file {}: {}", arg[0], utils::getsyserror()); + error->all(FLERR, Error::ARGZERO, "Cannot open file {}: {}", arg[0], utils::getsyserror()); // reset so we can warn about reset image flags exactly once per data file @@ -528,7 +536,7 @@ void ReadData::command(int narg, char **arg) if (tilt_flag) triclinic = 1; } else { if (xloxhi_flag || yloyhi_flag || zlozhi_flag || tilt_flag) - error->all(FLERR, + error->all(FLERR, Error::ARGZERO, "Read_data header cannot specify simulation box lo/hi/tilt and ABC vectors"); triclinic = triclinic_general = 1; } @@ -538,10 +546,11 @@ void ReadData::command(int narg, char **arg) if (domain->dimension == 2) { if (triclinic_general == 0) { if (boxlo[2] >= 0.0 || boxhi[2] <= 0.0) - error->all(FLERR, "Read_data zlo/zhi for 2d simulation must straddle 0.0"); + error->all(FLERR, Error::ARGZERO, + "Read_data zlo/zhi for 2d simulation must straddle 0.0"); } else if (triclinic_general == 1) { if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || abc_origin[2] != -0.5) - error->all(FLERR, + error->all(FLERR, Error::ARGZERO, "Read_data cvec and/or abc_origin is invalid for " "2d simulation with general triclinic box"); } @@ -619,7 +628,8 @@ void ReadData::command(int narg, char **arg) if (triclinic_general) { if (!domain->triclinic_general) - error->all(FLERR, "Read_data subsequent file cannot switch to general triclinic"); + error->all(FLERR, Error::ARGZERO, + "Read_data subsequent file cannot switch to general triclinic"); int errflag = 0; if (avec[0] != domain->avec[0] || avec[1] != domain->avec[1] || avec[2] != domain->avec[2]) errflag = 1; @@ -631,7 +641,8 @@ void ReadData::command(int narg, char **arg) abc_origin[2] != domain->boxlo[2]) errflag = 1; if (errflag) - error->all(FLERR, "Read_data subsequent file ABC vectors must be same as first file"); + error->all(FLERR, Error::ARGZERO, + "Read_data subsequent file ABC vectors must be same as first file"); if (shift[0] != 0.0 || shift[1] != 0.0 || shift[2] != 0.0) error->all(FLERR, "Read_data subsequent file with ABC vectors cannot define shift"); @@ -640,13 +651,15 @@ void ReadData::command(int narg, char **arg) } else if (triclinic) { if (!domain->triclinic || domain->triclinic_general) - error->all(FLERR, "Read_data subsequent file cannot switch to restricted triclinic"); + error->all(FLERR, Error::ARGZERO, + "Read_data subsequent file cannot switch to restricted triclinic"); if (xy != domain->xy || xz != domain->xz || yz != domain->yz) error->all(FLERR, "Read_data subsequent file tilt factors must be same as first file"); } else { if (domain->triclinic) - error->all(FLERR, "Read_data subsequent file cannot switch to orthogonal"); + error->all(FLERR, Error::ARGZERO, + "Read_data subsequent file cannot switch to orthogonal"); } double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]}; @@ -715,7 +728,7 @@ void ReadData::command(int narg, char **arg) skip_lines(natoms); } else if (strcmp(keyword, "Velocities") == 0) { - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Velocities"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Velocities"); if (firstpass) velocities(); else @@ -723,32 +736,35 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Bonds") == 0) { topoflag = bondflag = 1; - if (nbonds == 0) error->all(FLERR, "Invalid data file section: Bonds"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bonds"); + if (nbonds == 0) error->all(FLERR, Error::ARGZERO, "Invalid data file section: Bonds"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Bonds"); bonds(firstpass); } else if (strcmp(keyword, "Angles") == 0) { topoflag = angleflag = 1; - if (nangles == 0) error->all(FLERR, "Invalid data file section: Angles"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Angles"); + if (nangles == 0) error->all(FLERR, Error::ARGZERO, "Invalid data file section: Angles"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Angles"); angles(firstpass); } else if (strcmp(keyword, "Dihedrals") == 0) { topoflag = dihedralflag = 1; - if (ndihedrals == 0) error->all(FLERR, "Invalid data file section: Dihedrals"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Dihedrals"); + if (ndihedrals == 0) + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Dihedrals"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Dihedrals"); dihedrals(firstpass); } else if (strcmp(keyword, "Impropers") == 0) { topoflag = improperflag = 1; - if (nimpropers == 0) error->all(FLERR, "Invalid data file section: Impropers"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Impropers"); + if (nimpropers == 0) + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Impropers"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Impropers"); impropers(firstpass); } else if (strcmp(keyword, "Ellipsoids") == 0) { ellipsoidflag = 1; - if (!avec_ellipsoid) error->all(FLERR, "Invalid data file section: Ellipsoids"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Ellipsoids"); + if (!avec_ellipsoid) + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Ellipsoids"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Ellipsoids"); if (firstpass) bonus(nellipsoids, (AtomVec *) avec_ellipsoid, "ellipsoids"); else @@ -756,8 +772,8 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Lines") == 0) { lineflag = 1; - if (!avec_line) error->all(FLERR, "Invalid data file section: Lines"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Lines"); + if (!avec_line) error->all(FLERR, Error::ARGZERO, "Invalid data file section: Lines"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Lines"); if (firstpass) bonus(nlines, (AtomVec *) avec_line, "lines"); else @@ -765,8 +781,8 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Triangles") == 0) { triflag = 1; - if (!avec_tri) error->all(FLERR, "Invalid data file section: Triangles"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Triangles"); + if (!avec_tri) error->all(FLERR, Error::ARGZERO, "Invalid data file section: Triangles"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Triangles"); if (firstpass) bonus(ntris, (AtomVec *) avec_tri, "triangles"); else @@ -774,8 +790,8 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Bodies") == 0) { bodyflag = 1; - if (!avec_body) error->all(FLERR, "Invalid data file section: Bodies"); - if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bodies"); + if (!avec_body) error->all(FLERR, Error::ARGZERO, "Invalid data file section: Bodies"); + if (atomflag == 0) error->all(FLERR, Error::ARGZERO, "Must read Atoms before Bodies"); bodies(firstpass, (AtomVec *) avec_body); } else if (strcmp(keyword, "Masses") == 0) { @@ -784,7 +800,8 @@ void ReadData::command(int narg, char **arg) else skip_lines(ntypes); } else if (strcmp(keyword, "Pair Coeffs") == 0) { - if (force->pair == nullptr) error->all(FLERR, "Must define pair_style before Pair Coeffs"); + if (force->pair == nullptr) + error->all(FLERR, Error::ARGZERO, "Must define pair_style before Pair Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->pair_style)) error->warning( @@ -795,7 +812,7 @@ void ReadData::command(int narg, char **arg) skip_lines(ntypes); } else if (strcmp(keyword, "PairIJ Coeffs") == 0) { if (force->pair == nullptr) - error->all(FLERR, "Must define pair_style before PairIJ Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define pair_style before PairIJ Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->pair_style)) error->warning( @@ -806,8 +823,9 @@ void ReadData::command(int narg, char **arg) skip_lines(ntypes * (ntypes + 1) / 2); } else if (strcmp(keyword, "Bond Coeffs") == 0) { if (atom->avec->bonds_allow == 0) - error->all(FLERR, "Invalid data file section: Bond Coeffs"); - if (force->bond == nullptr) error->all(FLERR, "Must define bond_style before Bond Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Bond Coeffs"); + if (force->bond == nullptr) + error->all(FLERR, Error::ARGZERO, "Must define bond_style before Bond Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->bond_style)) error->warning( @@ -818,9 +836,9 @@ void ReadData::command(int narg, char **arg) skip_lines(nbondtypes); } else if (strcmp(keyword, "Angle Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all(FLERR, "Invalid data file section: Angle Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Angle Coeffs"); if (force->angle == nullptr) - error->all(FLERR, "Must define angle_style before Angle Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define angle_style before Angle Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->angle_style)) error->warning( @@ -831,9 +849,9 @@ void ReadData::command(int narg, char **arg) skip_lines(nangletypes); } else if (strcmp(keyword, "Dihedral Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all(FLERR, "Invalid data file section: Dihedral Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Dihedral Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, "Must define dihedral_style before Dihedral Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define dihedral_style before Dihedral Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->dihedral_style)) error->warning( @@ -845,9 +863,9 @@ void ReadData::command(int narg, char **arg) skip_lines(ndihedraltypes); } else if (strcmp(keyword, "Improper Coeffs") == 0) { if (atom->avec->impropers_allow == 0) - error->all(FLERR, "Invalid data file section: Improper Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: Improper Coeffs"); if (force->improper == nullptr) - error->all(FLERR, "Must define improper_style before Improper Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define improper_style before Improper Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->improper_style)) error->warning( @@ -860,9 +878,9 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "BondBond Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all(FLERR, "Invalid data file section: BondBond Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: BondBond Coeffs"); if (force->angle == nullptr) - error->all(FLERR, "Must define angle_style before BondBond Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define angle_style before BondBond Coeffs"); if (firstpass) anglecoeffs(1); else @@ -870,18 +888,18 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "BondAngle Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all(FLERR, "Invalid data file section: BondAngle Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: BondAngle Coeffs"); if (force->angle == nullptr) - error->all(FLERR, "Must define angle_style before BondAngle Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define angle_style before BondAngle Coeffs"); if (firstpass) anglecoeffs(2); else skip_lines(nangletypes); } else if (strcmp(keyword, "UreyBradley Coeffs") == 0) { if (atom->avec->angles_allow == 0) - error->all(FLERR, "Invalid data file section: UreyBradley Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: UreyBradley Coeffs"); if (force->angle == nullptr) - error->all(FLERR, "Must define angle_style before UreyBradley Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define angle_style before UreyBradley Coeffs"); if (firstpass) anglecoeffs(3); else @@ -889,9 +907,10 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "MiddleBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all(FLERR, "Invalid data file section: MiddleBondTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: MiddleBondTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, "Must define dihedral_style before MiddleBondTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, + "Must define dihedral_style before MiddleBondTorsion Coeffs"); if (firstpass) dihedralcoeffs(1); else @@ -899,9 +918,10 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "EndBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all(FLERR, "Invalid data file section: EndBondTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: EndBondTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, "Must define dihedral_style before EndBondTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, + "Must define dihedral_style before EndBondTorsion Coeffs"); if (firstpass) dihedralcoeffs(2); else @@ -909,9 +929,10 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "AngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all(FLERR, "Invalid data file section: AngleTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: AngleTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, "Must define dihedral_style before AngleTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, + "Must define dihedral_style before AngleTorsion Coeffs"); if (firstpass) dihedralcoeffs(3); else @@ -919,9 +940,10 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "AngleAngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all(FLERR, "Invalid data file section: AngleAngleTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: AngleAngleTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, "Must define dihedral_style before AngleAngleTorsion Coeffs"); + error->all(FLERR, Error::ARGZERO, + "Must define dihedral_style before AngleAngleTorsion Coeffs"); if (firstpass) dihedralcoeffs(4); else @@ -929,9 +951,9 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "BondBond13 Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) - error->all(FLERR, "Invalid data file section: BondBond13 Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: BondBond13 Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, "Must define dihedral_style before BondBond13 Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define dihedral_style before BondBond13 Coeffs"); if (firstpass) dihedralcoeffs(5); else @@ -939,9 +961,9 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "AngleAngle Coeffs") == 0) { if (atom->avec->impropers_allow == 0) - error->all(FLERR, "Invalid data file section: AngleAngle Coeffs"); + error->all(FLERR, Error::ARGZERO, "Invalid data file section: AngleAngle Coeffs"); if (force->improper == nullptr) - error->all(FLERR, "Must define improper_style before AngleAngle Coeffs"); + error->all(FLERR, Error::ARGZERO, "Must define improper_style before AngleAngle Coeffs"); if (firstpass) impropercoeffs(1); else @@ -949,7 +971,8 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Atom Type Labels") == 0) { if (firstpass) { - if (atomflag == 1) error->all(FLERR, "Must read Atom Type Labels before Atoms"); + if (atomflag == 1) + error->all(FLERR, Error::ARGZERO, "Must read Atom Type Labels before Atoms"); tlabelflag = 1; typelabels(Atom::ATOM); } else @@ -958,7 +981,8 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Bond Type Labels") == 0) { if (nbondtypes) { if (firstpass) { - if (bondflag == 1) error->all(FLERR, "Must read Bond Type Labels before Bonds"); + if (bondflag == 1) + error->all(FLERR, Error::ARGZERO, "Must read Bond Type Labels before Bonds"); blabelflag = 1; typelabels(Atom::BOND); } else @@ -968,7 +992,8 @@ void ReadData::command(int narg, char **arg) } else if (strcmp(keyword, "Angle Type Labels") == 0) { if (nangletypes) { if (firstpass) { - if (angleflag == 1) error->all(FLERR, "Must read Angle Type Labels before Angles"); + if (angleflag == 1) + error->all(FLERR, Error::ARGZERO, "Must read Angle Type Labels before Angles"); alabelflag = 1; typelabels(Atom::ANGLE); } else @@ -979,7 +1004,7 @@ void ReadData::command(int narg, char **arg) if (ndihedraltypes) { if (firstpass) { if (dihedralflag == 1) - error->all(FLERR, "Must read Dihedral Type Labels before Dihedrals"); + error->all(FLERR, Error::ARGZERO, "Must read Dihedral Type Labels before Dihedrals"); dlabelflag = 1; typelabels(Atom::DIHEDRAL); } else @@ -990,7 +1015,7 @@ void ReadData::command(int narg, char **arg) if (nimpropertypes) { if (firstpass) { if (improperflag == 1) - error->all(FLERR, "Must read Improper Type Labels before Impropers"); + error->all(FLERR, Error::ARGZERO, "Must read Improper Type Labels before Impropers"); ilabelflag = 1; typelabels(Atom::IMPROPER); } else @@ -1013,17 +1038,20 @@ void ReadData::command(int narg, char **arg) break; } if (i == nfix) - error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1)); + error->all(FLERR, Error::ARGZERO, "Unknown identifier in data file: {}{}", keyword, + utils::errorurl(1)); } else - error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1)); + error->all(FLERR, Error::ARGZERO, "Unknown identifier in data file: {}{}", keyword, + utils::errorurl(1)); parse_keyword(0); } // error if natoms > 0 yet no atoms were read - if (natoms > 0 && atomflag == 0) error->all(FLERR, "No valid atoms found in data file"); + if (natoms > 0 && atomflag == 0) + error->all(FLERR, Error::ARGZERO, "No valid atoms found in data file"); // close file