ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

improve / modernize more error messages in the read_data command

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-05-30 16:44:33 -04:00
parent 7bed09c25a
commit 290f409cf8
1 changed files with 119 additions and 91 deletions
Download Patch File Download Diff File Expand all files Collapse all files

210
src/read_data.cpp
View File

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