diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 53db1e13c6..1a51304bed 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -42,7 +42,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), nvalues(0), fp(nullptr), stats_list(nullptr), bin(nullptr), bin_total(nullptr), bin_all(nullptr), bin_list(nullptr), coord(nullptr), vector(nullptr) { - auto mycmd = fmt::format("fix {}", style); + const auto mycmd = fmt::format("fix {}", style); if (narg < 10) utils::missing_cmd_args(FLERR, mycmd, error); nevery = utils::inumeric(FLERR, arg[3], false, lmp); @@ -67,8 +67,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : // then read options so know mode = SCALAR/VECTOR before re-reading values nvalues = 0; - - int iarg = 9; + // the first 9 arguments have fixed positions + const int ioffset = 9; + int iarg = ioffset; while (iarg < narg) { if (strcmp(arg[iarg],"x") == 0 || strcmp(arg[iarg],"y") == 0 || @@ -87,7 +88,9 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : } else break; } - if (nvalues == 0) error->all(FLERR,"No values in {} command", mycmd); + if (nvalues == 0) + error->all(FLERR, ioffset, + "No values in from computes, fixes, or variables used in {} command", mycmd); options(iarg,narg,arg); @@ -96,9 +99,10 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : int expand = 0; char **earg; - nvalues = utils::expand_args(FLERR, nvalues, &arg[9], mode, earg, lmp); + int *amap = nullptr; + nvalues = utils::expand_args(FLERR, nvalues, &arg[ioffset], mode, earg, lmp, &amap); - if (earg != &arg[9]) expand = 1; + if (earg != &arg[ioffset]) expand = 1; arg = earg; // parse values @@ -113,42 +117,62 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[i],"x") == 0) { val.which = ArgInfo::X; val.argindex = 0; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"y") == 0) { val.which = ArgInfo::X; val.argindex = 1; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"z") == 0) { val.which = ArgInfo::X; val.argindex = 2; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"vx") == 0) { val.which = ArgInfo::V; val.argindex = 0; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"vy") == 0) { val.which = ArgInfo::V; val.argindex = 1; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"vz") == 0) { val.which = ArgInfo::V; val.argindex = 2; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"fx") == 0) { val.which = ArgInfo::F; val.argindex = 0; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"fy") == 0) { val.which = ArgInfo::F; val.argindex = 1; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else if (strcmp(arg[i],"fz") == 0) { val.which = ArgInfo::F; val.argindex = 2; + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; } else { ArgInfo argi(arg[i]); if (argi.get_type() == ArgInfo::NONE) break; if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_dim() > 1)) - error->all(FLERR,"Invalid {} argument: {}", mycmd, arg[i]); + error->all(FLERR, amap[i] + ioffset, "Invalid {} argument: {}", mycmd, arg[i]); val.which = argi.get_type(); val.argindex = argi.get_index1(); + if (expand) val.iarg = amap[i] + ioffset; + else val.iarg = i + ioffset; val.id = argi.get_name(); } values.push_back(val); @@ -156,28 +180,22 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (nvalues != (int)values.size()) error->all(FLERR, "Could not parse value data consistently for {}", mycmd); - // if wildcard expansion occurred, free earg memory from expand_args() - - if (expand) { - for (int i = 0; i < nvalues; i++) delete[] earg[i]; - memory->sfree(earg); - } - // check input args for kind consistency // inputs must all be all either global, per-atom, or local if (nevery <= 0) - error->all(FLERR,"Illegal {} nevery value: {}", mycmd, nevery); + error->all(FLERR, 3, "Illegal {} nevery value: {}", mycmd, nevery); if (nrepeat <= 0) - error->all(FLERR,"Illegal {} nrepeat value: {}", mycmd, nrepeat); + error->all(FLERR, 4, "Illegal {} nrepeat value: {}", mycmd, nrepeat); if (nfreq <= 0) - error->all(FLERR,"Illegal {} nfreq value: {}", mycmd, nfreq); + error->all(FLERR, 5, "Illegal {} nfreq value: {}", mycmd, nfreq); if (nfreq % nevery || nrepeat*nevery > nfreq) - error->all(FLERR,"Inconsistent {} nevery/nrepeat/nfreq values", mycmd); + error->all(FLERR, "Inconsistent {} nevery/nrepeat/nfreq values", mycmd); if (ave != RUNNING && overwrite) error->all(FLERR,"{} overwrite keyword requires ave running setting", mycmd); int kindglobal,kindperatom,kindlocal; + int i = 0; for (auto &val : values) { kindglobal = kindperatom = kindlocal = 0; @@ -186,7 +204,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : } else if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); - if (!val.val.c) error->all(FLERR,"Compute ID {} for {} does not exist", val.id, mycmd); + if (!val.val.c) + error->all(FLERR, val.iarg, "Compute ID {} for {} does not exist", val.id, mycmd); // computes can produce multiple kinds of output if (val.val.c->scalar_flag || val.val.c->vector_flag || val.val.c->array_flag) kindglobal = 1; @@ -195,7 +214,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR,"Fix ID {} for {} does not exist", val.id, mycmd); + if (!val.val.f) + error->all(FLERR, val.iarg, "Fix ID {} for {} does not exist", val.id, mycmd); // fixes can produce multiple kinds of output if (val.val.f->scalar_flag || val.val.f->vector_flag || val.val.f->array_flag) kindglobal = 1; @@ -205,32 +225,40 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); if (val.val.v < 0) - error->all(FLERR,"Variable name {} for {} does not exist", val.id, mycmd); + error->all(FLERR, val.iarg, "Variable name {} for {} does not exist", val.id, mycmd); // variables only produce one kind of output if (input->variable->equalstyle(val.val.v) || input->variable->vectorstyle(val.val.v)) kindglobal = 1; else if (input->variable->atomstyle(val.val.v)) kindperatom = 1; - else error->all(FLERR,"{} variable {} is incompatible style", mycmd, val.id); + else error->all(FLERR, val.iarg, "{} variable {} is incompatible style", mycmd, val.id); } if (kind == DEFAULT) { if (kindglobal + kindperatom + kindlocal > 1) - error->all(FLERR,"{} input kind is ambiguous", mycmd); + error->all(FLERR, val.iarg, "{} input kind is ambiguous", mycmd); if (kindglobal) kind = GLOBAL; if (kindperatom) kind = PERATOM; if (kindlocal) kind = LOCAL; } else if (kind == GLOBAL) { if (!kindglobal) - error->all(FLERR,"{} input kind is not global", mycmd); + error->all(FLERR, val.iarg, "{} input kind is not global", mycmd); } else if (kind == PERATOM) { if (!kindperatom) - error->all(FLERR,"{} input kind is not peratom", mycmd); + error->all(FLERR, val.iarg, "{} input kind is not peratom", mycmd); } else if (kind == LOCAL) { if (!kindlocal) - error->all(FLERR,"{} input kind is not local", mycmd); + error->all(FLERR, val.iarg, "{} input kind is not local", mycmd); } } + // if wildcard expansion occurred, free earg memory from expand_args() + + if (expand) { + for (int i = 0; i < nvalues; i++) delete[] earg[i]; + memory->sfree(earg); + memory->sfree(amap); + } + // more error checks // for fix inputs, check that fix frequency is acceptable @@ -242,98 +270,98 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : for (auto &val : values) { if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == SCALAR) { if (val.argindex == 0 && val.val.c->scalar_flag == 0) - error->all(FLERR, "{} compute {} does not calculate a global scalar", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a global scalar", mycmd, val.id); if (val.argindex && val.val.c->vector_flag == 0) - error->all(FLERR, "{} compute {} does not calculate a global vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a global vector", mycmd, val.id); if (val.argindex && val.argindex > val.val.c->size_vector) - error->all(FLERR, "{} compute {} vector is accessed out-of-range", mycmd, val.id); + error->all(FLERR,val.iarg, "{} compute {} vector is accessed out-of-range", mycmd, val.id); } else if (val.which == ArgInfo::COMPUTE && kind == GLOBAL && mode == VECTOR) { if (val.argindex == 0 && val.val.c->vector_flag == 0) - error->all(FLERR, "{} compute {} does not calculate a global vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a global vector", mycmd, val.id); if (val.argindex && val.val.c->array_flag == 0) - error->all(FLERR, "{} compute {} does not calculate a global array", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a global array", mycmd, val.id); if (val.argindex && val.argindex > val.val.c->size_array_cols) - error->all(FLERR, "{} compute {} array is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} array is accessed out-of-range", mycmd, val.id); } else if (val.which == ArgInfo::COMPUTE && kind == PERATOM) { if (val.val.c->peratom_flag == 0) - error->all(FLERR, "{} compute {} does not calculate per-atom values", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate per-atom values", mycmd, val.id); if (val.argindex == 0 && val.val.c->size_peratom_cols != 0) - error->all(FLERR, "{} compute {} does not calculate a per-atom vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a per-atom vector", mycmd, val.id); if (val.argindex && val.val.c->size_peratom_cols == 0) - error->all(FLERR, "{} compute {} does not calculate a per-atom array", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a per-atom array", mycmd, val.id); if (val.argindex && val.argindex > val.val.c->size_peratom_cols) - error->all(FLERR, "{} compute {} array is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} array is accessed out-of-range", mycmd, val.id); } else if (val.which == ArgInfo::COMPUTE && kind == LOCAL) { if (val.val.c->local_flag == 0) - error->all(FLERR, "{} compute {} does not calculate local values", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate local values", mycmd, val.id); if (val.argindex == 0 && val.val.c->size_local_cols != 0) - error->all(FLERR, "{} compute {} does not calculate a local vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a local vector", mycmd, val.id); if (val.argindex && val.val.c->size_local_cols == 0) - error->all(FLERR, "{} compute {} does not calculate a local array", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} does not calculate a local array", mycmd, val.id); if (val.argindex && val.argindex > val.val.c->size_local_cols) - error->all(FLERR, "{} compute {} array is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} compute {} array is accessed out-of-range", mycmd, val.id); } else if (val.which == ArgInfo::FIX && kind == GLOBAL && mode == SCALAR) { if (val.argindex == 0 && val.val.f->scalar_flag == 0) - error->all(FLERR, "{} fix {} does not calculate a global scalar", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate a global scalar", mycmd, val.id); if (val.argindex && val.val.f->vector_flag == 0) - error->all(FLERR, "{} fix {} does not calculate a global vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate a global vector", mycmd, val.id); if (val.argindex && val.argindex > val.val.f->size_vector) - error->all(FLERR, "{} fix {} vector is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} vector is accessed out-of-range", mycmd, val.id); if (nevery % val.val.f->global_freq) - error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); + error->all(FLERR, val.iarg, "Fix {} for {} not computed at compatible time", val.id, mycmd); } else if (val.which == ArgInfo::FIX && kind == GLOBAL && mode == VECTOR) { if (val.argindex == 0 && val.val.f->vector_flag == 0) - error->all(FLERR, "{} fix {} does not calculate a global vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate a global vector", mycmd, val.id); if (val.argindex && val.val.f->array_flag == 0) - error->all(FLERR, "{} fix {} does not calculate a global array", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate a global array", mycmd, val.id); if (val.argindex && val.argindex > val.val.f->size_array_cols) - error->all(FLERR, "{} fix {} array is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} array is accessed out-of-range", mycmd, val.id); if (nevery % val.val.f->global_freq) - error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); + error->all(FLERR, val.iarg, "Fix {} for {} not computed at compatible time", val.id, mycmd); } else if (val.which == ArgInfo::FIX && kind == PERATOM) { if (val.val.f->peratom_flag == 0) - error->all(FLERR, "{} fix {} does not calculate per-atom values", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate per-atom values", mycmd, val.id); if (val.argindex == 0 && val.val.f->size_peratom_cols != 0) - error->all(FLERR," {} fix {} does not calculate a per-atom vector", mycmd, val.id); + error->all(FLERR, val.iarg, " {} fix {} does not calculate a per-atom vector", mycmd, val.id); if (val.argindex && val.val.f->size_peratom_cols == 0) - error->all(FLERR, "{} fix {} does not ""calculate a per-atom array", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not ""calculate a per-atom array", mycmd, val.id); if (val.argindex && val.argindex > val.val.f->size_peratom_cols) - error->all(FLERR, "{} fix {} array is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} array is accessed out-of-range", mycmd, val.id); if (nevery % val.val.f->global_freq) - error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); + error->all(FLERR, val.iarg, "Fix {} for {} not computed at compatible time", val.id, mycmd); } else if (val.which == ArgInfo::FIX && kind == LOCAL) { if (val.val.f->local_flag == 0) - error->all(FLERR, "{} fix {} does not calculate local values", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate local values", mycmd, val.id); if (val.argindex == 0 && val.val.f->size_local_cols != 0) - error->all(FLERR, "{} fix {} does not calculate a local vector", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} does not calculate a local vector", mycmd, val.id); if (val.argindex && val.val.f->size_local_cols == 0) - error->all(FLERR, "{} fix does not calculate a local array", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix does not calculate a local array", mycmd, val.id); if (val.argindex && val.argindex > val.val.f->size_local_cols) - error->all(FLERR, "{} fix {} array is accessed out-of-range", mycmd, val.id); + error->all(FLERR, val.iarg, "{} fix {} array is accessed out-of-range", mycmd, val.id); if (nevery % val.val.f->global_freq) - error->all(FLERR, "Fix {} for {} not computed at compatible time", val.id, mycmd); + error->all(FLERR, val.iarg, "Fix {} for {} not computed at compatible time", val.id, mycmd); } else if (val.which == ArgInfo::VARIABLE && kind == GLOBAL && mode == SCALAR) { if (val.argindex == 0 && input->variable->equalstyle(val.val.v) == 0) - error->all(FLERR,"{} variable {} is not equal-style variable", mycmd, val.id); + error->all(FLERR, val.iarg, "{} variable {} is not equal-style variable", mycmd, val.id); if (val.argindex && input->variable->vectorstyle(val.val.v) == 0) - error->all(FLERR,"{} variable {} is not vector-style variable" , mycmd, val.id); + error->all(FLERR, val.iarg, "{} variable {} is not vector-style variable" , mycmd, val.id); } else if (val.which == ArgInfo::VARIABLE && kind == GLOBAL && mode == VECTOR) { if (val.argindex == 0 && input->variable->vectorstyle(val.val.v) == 0) - error->all(FLERR,"{} variable {} is not vector-style variable", mycmd, val.id); + error->all(FLERR, val.iarg, "{} variable {} is not vector-style variable", mycmd, val.id); if (val.argindex) error->all(FLERR,"{} variable {} cannot be indexed", mycmd, val.id); } else if (val.which == ArgInfo::VARIABLE && kind == PERATOM) { if (val.argindex == 0 && input->variable->atomstyle(val.val.v) == 0) - error->all(FLERR,"{} variable {} is not atom-style variable", mycmd, val.id); + error->all(FLERR, val.iarg, "{} variable {} is not atom-style variable", mycmd, val.id); if (val.argindex) error->all(FLERR,"{} variable {} cannot be indexed", mycmd, val.id); } } @@ -350,7 +378,7 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (title3) fprintf(fp,"%s\n",title3); else fprintf(fp,"# Bin Coord Count Count/Total\n"); - if (ferror(fp)) error->one(FLERR,"Error writing file header: {}", utils::getsyserror()); + if (ferror(fp)) error->one(FLERR, "Error writing file header: {}", utils::getsyserror()); filepos = platform::ftell(fp); } @@ -450,13 +478,17 @@ void FixAveHisto::init() for (auto &val : values) { if (val.which == ArgInfo::COMPUTE) { val.val.c = modify->get_compute_by_id(val.id); - if (!val.val.c) error->all(FLERR,"Compute ID {} for {} does not exist", val.id, mycmd); + if (!val.val.c) + error->all(FLERR, Error::NOLASTLINE, "Compute ID {} for {} does not exist", val.id, mycmd); } else if (val.which == ArgInfo::FIX) { val.val.f = modify->get_fix_by_id(val.id); - if (!val.val.f) error->all(FLERR,"Fix ID {} for {} does not exist", val.id, mycmd); + if (!val.val.f) + error->all(FLERR, Error::NOLASTLINE, "Fix ID {} for {} does not exist", val.id, mycmd); } else if (val.which == ArgInfo::VARIABLE) { val.val.v = input->variable->find(val.id.c_str()); - if (val.val.v < 0) error->all(FLERR,"Variable name {} for {} does not exist", val.id, mycmd); + if (val.val.v < 0) + error->all(FLERR, Error::NOLASTLINE, + "Variable name {} for {} does not exist", val.id, mycmd); } } @@ -728,13 +760,13 @@ void FixAveHisto::end_of_step() fprintf(fp,"%d %g %g %g\n",i+1,coord[i],0.0,0.0); if (ferror(fp)) - error->one(FLERR,"Error writing out histogram data"); + error->one(FLERR, Error::NOLASTLINE, "Error writing out histogram data"); fflush(fp); if (overwrite) { bigint fileend = platform::ftell(fp); if ((fileend > 0) && (platform::ftruncate(fp,fileend))) - error->warning(FLERR,"Error while tuncating output: {}",utils::getsyserror()); + error->warning(FLERR, "Error while tuncating output: {}",utils::getsyserror()); } } } @@ -839,56 +871,57 @@ void FixAveHisto::options(int iarg, int narg, char **arg) title3 = nullptr; // optional args - auto mycmd = fmt::format("fix {}", style); + auto mycmd = fmt::format("fix {} ", style); while (iarg < narg) { if ((strcmp(arg[iarg],"file") == 0) || (strcmp(arg[iarg],"append") == 0)) { if (iarg+2 > narg) - utils::missing_cmd_args(FLERR, std::string("fix ave/histo ")+arg[iarg], error); + utils::missing_cmd_args(FLERR, mycmd + arg[iarg], error); if (comm->me == 0) { if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); else fp = fopen(arg[iarg+1],"a"); if (fp == nullptr) - error->one(FLERR, "Cannot open fix ave/histo file {}: {}", + error->one(FLERR, iarg+1, "Cannot open fix ave/histo file {}: {}", arg[iarg+1], utils::getsyserror()); } iarg += 2; } else if (strcmp(arg[iarg],"kind") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " kind", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + "kind", error); if (strcmp(arg[iarg+1],"global") == 0) kind = GLOBAL; else if (strcmp(arg[iarg+1],"peratom") == 0) kind = PERATOM; else if (strcmp(arg[iarg+1],"local") == 0) kind = LOCAL; - else error->all(FLERR,"Unknown fix ave/histo kind option: {}", arg[iarg+1]); + else error->all(FLERR, iarg+1, "Unknown fix ave/histo kind option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"ave") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " ave", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + "ave", error); if (strcmp(arg[iarg+1],"one") == 0) ave = ONE; else if (strcmp(arg[iarg+1],"running") == 0) ave = RUNNING; else if (strcmp(arg[iarg+1],"window") == 0) ave = WINDOW; - else error->all(FLERR,"Unknown fix ave/histo ave option: {}", arg[iarg+1]); + else error->all(FLERR, iarg + 1, "Unknown fix ave/histo ave option: {}", arg[iarg+1]); if (ave == WINDOW) { - if (iarg+3 > narg) utils::missing_cmd_args(FLERR, mycmd + " ave window", error); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, mycmd + "ave window", error); nwindow = utils::inumeric(FLERR,arg[iarg+2],false,lmp); - if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/histo ave window size: {}", nwindow); + if (nwindow <= 0) + error->all(FLERR, iarg + 2, "Illegal fix ave/histo ave window size: {}", nwindow); } iarg += 2; if (ave == WINDOW) iarg++; } else if (strcmp(arg[iarg],"start") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " start", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + "start", error); startstep = utils::inumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"mode") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " mode", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + "mode", error); if (strcmp(arg[iarg+1],"scalar") == 0) mode = SCALAR; else if (strcmp(arg[iarg+1],"vector") == 0) mode = VECTOR; - else error->all(FLERR,"Unknown fix ave/histo mode option: {}", arg[iarg+1]); + else error->all(FLERR, iarg + 1, "Unknown fix ave/histo mode option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"beyond") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + " beyond", error); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, mycmd + "beyond", error); if (strcmp(arg[iarg+1],"ignore") == 0) beyond = IGNORE; else if (strcmp(arg[iarg+1],"end") == 0) beyond = END; else if (strcmp(arg[iarg+1],"extra") == 0) beyond = EXTRA; - else error->all(FLERR,"Unknown fix ave/histo beyond option: {}", arg[iarg+1]); + else error->all(FLERR, iarg + 1, "Unknown fix ave/histo beyond option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"overwrite") == 0) { overwrite = 1; @@ -908,7 +941,7 @@ void FixAveHisto::options(int iarg, int narg, char **arg) delete[] title3; title3 = utils::strdup(arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Unknown {} option: {}", mycmd, arg[iarg]); + } else error->all(FLERR, iarg, "Unknown {}option: {}", mycmd, arg[iarg]); } } diff --git a/src/fix_ave_histo.h b/src/fix_ave_histo.h index 7f21b49006..a8c4c2ecd8 100644 --- a/src/fix_ave_histo.h +++ b/src/fix_ave_histo.h @@ -39,6 +39,7 @@ class FixAveHisto : public Fix { struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE int argindex; // 1-based index if data is vector, else 0 + int iarg; // argument index in original argument list std::string id; // compute/fix/variable ID union { class Compute *c; diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index ce6587dc27..3246e0ff10 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -83,7 +83,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) : int expand = 0; char **earg; int *amap = nullptr; - nvalues = utils::expand_args(FLERR,nvalues,&arg[ioffset],mode,earg,lmp,&amap); + nvalues = utils::expand_args(FLERR, nvalues, &arg[ioffset], mode, earg, lmp, &amap); key2col.clear(); if (earg != &arg[ioffset]) expand = 1;