From 01c03bddf62ea0064b0df3ddce3fab9d43472cb9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 7 Mar 2023 15:22:54 -0500 Subject: [PATCH] improve style mismatch warning messages in read_data --- src/read_data.cpp | 67 +++++++++++++++++++++++++++-------------------- 1 file changed, 38 insertions(+), 29 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index 6785e51ecc..bf96fa362a 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -336,8 +336,8 @@ void ReadData::command(int narg, char **arg) error->all(FLERR, "Cannot run 2d simulation with nonperiodic Z dimension"); if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style, "^msm")) error->all(FLERR, - "Reading a data file with shrinkwrap boundaries is " - "not compatible with a MSM KSpace style"); + "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"); if (!domain->box_exist && addflag) @@ -561,8 +561,8 @@ void ReadData::command(int narg, char **arg) // only done if firstpass and not first data file if (firstpass && addflag != NONE) { - double oldboxlo[3] = { domain->boxlo[0], domain->boxlo[1] , domain->boxlo[2]}; - double oldboxhi[3] = { domain->boxhi[0], domain->boxhi[1] , domain->boxhi[2]}; + double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]}; + double oldboxhi[3] = {domain->boxhi[0], domain->boxhi[1], domain->boxhi[2]}; domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]); domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]); domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]); @@ -575,7 +575,7 @@ void ReadData::command(int narg, char **arg) (oldboxlo[2] != domain->boxlo[2]) || (oldboxhi[0] != domain->boxhi[0]) || (oldboxhi[1] != domain->boxhi[1]) || (oldboxhi[2] != domain->boxhi[2])) { int iflag = 1; - for (int i=0; i < atom->nlocal; ++i) { + for (int i = 0; i < atom->nlocal; ++i) { int xbox = (atom->image[i] & IMGMASK) - IMGMAX; int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX; int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX; @@ -584,9 +584,9 @@ void ReadData::command(int narg, char **arg) if (zbox != 0) iflag = 1; } int flag_all; - MPI_Allreduce(&iflag,&flag_all, 1, MPI_INT, MPI_SUM, world); + MPI_Allreduce(&iflag, &flag_all, 1, MPI_INT, MPI_SUM, world); if ((flag_all > 0) && (comm->me == 0)) - error->warning(FLERR,"Non-zero image flags with growing box leads to bad coordinates"); + error->warning(FLERR, "Non-zero image flags with growing box leads to bad coordinates"); } // NOTE: not sure what to do about tilt value in subsequent data files @@ -617,8 +617,9 @@ void ReadData::command(int narg, char **arg) atomflag = 1; if (firstpass) { if (me == 0 && !style_match(style, atom->atom_style)) - error->warning(FLERR, - "Atom style in data file differs from currently defined atom style"); + error->warning( + FLERR, "Atom style in data file {} differs from currently defined atom style {}", + style, atom->atom_style); atoms(); } else skip_lines(natoms); @@ -696,8 +697,9 @@ void ReadData::command(int narg, char **arg) if (force->pair == nullptr) error->all(FLERR, "Must define pair_style before Pair Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->pair_style)) - error->warning(FLERR, - "Pair style in data file differs from currently defined pair style"); + error->warning( + FLERR, "Pair style {} in data file differs from currently defined pair style {}", + style, force->pair_style); paircoeffs(); } else skip_lines(ntypes); @@ -706,9 +708,9 @@ void ReadData::command(int narg, char **arg) error->all(FLERR, "Must define pair_style before PairIJ Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->pair_style)) - error->warning(FLERR, - "Pair style in data file differs " - "from currently defined pair style"); + error->warning( + FLERR, "Pair style {} in data file differs from currently defined pair style {}", + style, force->pair_style); pairIJcoeffs(); } else skip_lines(ntypes * (ntypes + 1) / 2); @@ -718,8 +720,9 @@ void ReadData::command(int narg, char **arg) if (force->bond == nullptr) error->all(FLERR, "Must define bond_style before Bond Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->bond_style)) - error->warning(FLERR, - "Bond style in data file differs from currently defined bond style"); + error->warning( + FLERR, "Bond style {} in data file differs from currently defined bond style {}", + style, force->bond_style); bondcoeffs(); } else skip_lines(nbondtypes); @@ -730,8 +733,9 @@ void ReadData::command(int narg, char **arg) error->all(FLERR, "Must define angle_style before Angle Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->angle_style)) - error->warning(FLERR, - "Angle style in data file differs from currently defined angle style"); + error->warning( + FLERR, "Angle style {} in data file differs from currently defined angle style {}", + style, force->angle_style); anglecoeffs(0); } else skip_lines(nangletypes); @@ -742,9 +746,10 @@ void ReadData::command(int narg, char **arg) error->all(FLERR, "Must define dihedral_style before Dihedral Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->dihedral_style)) - error->warning(FLERR, - "Dihedral style in data file differs " - "from currently defined dihedral style"); + error->warning( + FLERR, + "Dihedral style {} in data file differs from currently defined dihedral style {}", + style, force->dihedral_style); dihedralcoeffs(0); } else skip_lines(ndihedraltypes); @@ -755,9 +760,10 @@ void ReadData::command(int narg, char **arg) error->all(FLERR, "Must define improper_style before Improper Coeffs"); if (firstpass) { if (me == 0 && !style_match(style, force->improper_style)) - error->warning(FLERR, - "Improper style in data file differs " - "from currently defined improper style"); + error->warning( + FLERR, + "Improper style {} in data file differs from currently defined improper style {}", + style, force->improper_style); impropercoeffs(0); } else skip_lines(nimpropertypes); @@ -2018,8 +2024,10 @@ void ReadData::pairIJcoeffs() *next = '\0'; parse_coeffs(buf, nullptr, 0, 2, toffset, tlabelflag, lmap->lmap2lmap.atom); if (ncoeffarg == 0) - error->all(FLERR, "Unexpected empty line in PairIJCoeffs section. " - "Expected {} lines.", (ntypes-1)*ntypes); + error->all(FLERR, + "Unexpected empty line in PairIJCoeffs section. " + "Expected {} lines.", + (ntypes - 1) * ntypes); force->pair->coeff(ncoeffarg, coeffarg); buf = next + 1; } @@ -2049,7 +2057,8 @@ void ReadData::bondcoeffs() *next = '\0'; parse_coeffs(buf, nullptr, 0, 1, boffset, blabelflag, lmap->lmap2lmap.bond); if (ncoeffarg == 0) - error->all(FLERR, "Unexpected empty line in BondCoeffs section. Expected {} lines.", nbondtypes); + error->all(FLERR, "Unexpected empty line in BondCoeffs section. Expected {} lines.", + nbondtypes); force->bond->coeff(ncoeffarg, coeffarg); buf = next + 1; } @@ -2442,12 +2451,12 @@ void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag, int nof int value = utils::inumeric(FLERR, coeffarg[0], false, lmp); if (labelmode) value = ilabel[value - 1]; argoffset1 = std::to_string(value + offset); - coeffarg[0] = (char *)argoffset1.c_str(); + coeffarg[0] = (char *) argoffset1.c_str(); if (noffset == 2) { value = utils::inumeric(FLERR, coeffarg[1], false, lmp); if (labelmode) value = ilabel[value - 1]; argoffset2 = std::to_string(value + offset); - coeffarg[1] = (char *)argoffset2.c_str(); + coeffarg[1] = (char *) argoffset2.c_str(); } } }