diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index ff212a579a..24f882b658 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -254,7 +254,9 @@ the fix defines the syntax of the header line(s) and section that it reads from the data file. Note that the *header-string* can be specified as NULL, in which case no header lines are passed to the fix. This means the fix can infer the length of its Section from -standard header settings, such as the number of atoms. +standard header settings, such as the number of atoms. Also the +*section-string* may be specified as NULL, and in that case the fix +ID is used as section name. The formatting of individual lines in the data file (indentation, spacing between words and numbers) is not important except that header diff --git a/examples/rigid/data.rigid-property b/examples/rigid/data.rigid-property index 66fc42d2d2..31c555afeb 100644 --- a/examples/rigid/data.rigid-property +++ b/examples/rigid/data.rigid-property @@ -99,7 +99,7 @@ Atoms 80 1 10 9.5 0 81 1 10 10 0 -Bodies +Clumps 1 1 2 1 diff --git a/examples/rigid/in.rigid.property b/examples/rigid/in.rigid.property index 53d62776e6..323781cd45 100644 --- a/examples/rigid/in.rigid.property +++ b/examples/rigid/in.rigid.property @@ -8,7 +8,7 @@ pair_style lj/cut 2.5 fix 0 all property/atom i_bodies -read_data data.rigid-property fix 0 NULL Bodies +read_data data.rigid-property fix 0 NULL Clumps velocity all create 100.0 4928459 diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index 4bc035fdf5..26a0ab2542 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -30,18 +30,19 @@ #include "fix_cmap.h" -#include - -#include #include "atom.h" -#include "update.h" -#include "respa.h" -#include "domain.h" -#include "force.h" #include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "respa.h" +#include "tokenizer.h" +#include "update.h" + +#include +#include using namespace LAMMPS_NS; using namespace FixConst; @@ -1043,12 +1044,24 @@ void FixCMAP::bc_interpol(double x1, double x2, int low1, int low2, double *gs, void FixCMAP::read_data_header(char *line) { - if (strstr(line,"crossterms")) { - sscanf(line,BIGINT_FORMAT,&ncmap); - } else error->all(FLERR,"Invalid read data header line for fix cmap"); + ValueTokenizer values(line); - // didn't set in constructor because this fix could be defined - // before newton command + try { + ncmap = values.next_bigint(); + if (values.count() == 2) { + if (values.next_string() != "crossterms") + throw TokenizerException("invalid format",utils::trim(line)); + } else if (values.count() == 3) { + if ((values.next_string() != "cmap") || (values.next_string() != "crossterms")) + throw TokenizerException("invalid format",utils::trim(line)); + } else { + throw TokenizerException("valid format",utils::trim(line)); + } + } catch (std::exception &e) { + error->all(FLERR,"Invalid read data header line for fix cmap: {}", e.what()); + } + + // not set in constructor because this fix could be defined before newton command newton_bond = force->newton_bond; } @@ -1064,26 +1077,28 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, { int m,tmp,itype; tagint atom1,atom2,atom3,atom4,atom5; - char *next; - next = strchr(buf,'\n'); - *next = '\0'; - int nwords = utils::count_words(utils::trim_comment(buf)); - *next = '\n'; - - if (nwords != 7) - error->all(FLERR,"Incorrect {} format in data file",keyword); + auto lines = utils::split_lines(buf); + if (lines.size() == 0) return; // loop over lines of CMAP crossterms // tokenize the line into values // add crossterm to one of my atoms, depending on newton_bond - for (int i = 0; i < n; i++) { - next = strchr(buf,'\n'); - *next = '\0'; - sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT - " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5); + for (const auto &line : lines) { + ValueTokenizer values(line); + try { + values.skip(); + itype = values.next_int(); + atom1 = values.next_tagint(); + atom2 = values.next_tagint(); + atom3 = values.next_tagint(); + atom4 = values.next_tagint(); + atom5 = values.next_tagint(); + if (values.has_next()) throw TokenizerException("too many items",line); + } catch (std::exception &e) { + error->all(FLERR,"Incorrect format of CMAP section: {}", e.what()); + } atom1 += id_offset; atom2 += id_offset; @@ -1092,8 +1107,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, atom5 += id_offset; if ((m = atom->map(atom1)) >= 0) { - if (num_crossterm[m] == CMAPMAX) - error->one(FLERR,"Too many CMAP crossterms for one atom"); + if (num_crossterm[m] == CMAPMAX) error->one(FLERR,"Too many CMAP crossterms for one atom"); crossterm_type[m][num_crossterm[m]] = itype; crossterm_atom1[m][num_crossterm[m]] = atom1; crossterm_atom2[m][num_crossterm[m]] = atom2; @@ -1104,8 +1118,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, } if ((m = atom->map(atom2)) >= 0) { - if (num_crossterm[m] == CMAPMAX) - error->one(FLERR,"Too many CMAP crossterms for one atom"); + if (num_crossterm[m] == CMAPMAX) error->one(FLERR,"Too many CMAP crossterms for one atom"); crossterm_type[m][num_crossterm[m]] = itype; crossterm_atom1[m][num_crossterm[m]] = atom1; crossterm_atom2[m][num_crossterm[m]] = atom2; @@ -1116,8 +1129,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, } if ((m = atom->map(atom3)) >= 0) { - if (num_crossterm[m] == CMAPMAX) - error->one(FLERR,"Too many CMAP crossterms for one atom"); + if (num_crossterm[m] == CMAPMAX) error->one(FLERR,"Too many CMAP crossterms for one atom"); crossterm_type[m][num_crossterm[m]] = itype; crossterm_atom1[m][num_crossterm[m]] = atom1; crossterm_atom2[m][num_crossterm[m]] = atom2; @@ -1128,8 +1140,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, } if ((m = atom->map(atom4)) >= 0) { - if (num_crossterm[m] == CMAPMAX) - error->one(FLERR,"Too many CMAP crossterms for one atom"); + if (num_crossterm[m] == CMAPMAX) error->one(FLERR,"Too many CMAP crossterms for one atom"); crossterm_type[m][num_crossterm[m]] = itype; crossterm_atom1[m][num_crossterm[m]] = atom1; crossterm_atom2[m][num_crossterm[m]] = atom2; @@ -1140,8 +1151,7 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, } if ((m = atom->map(atom5)) >= 0) { - if (num_crossterm[m] == CMAPMAX) - error->one(FLERR,"Too many CMAP crossterms for one atom"); + if (num_crossterm[m] == CMAPMAX) error->one(FLERR,"Too many CMAP crossterms for one atom"); crossterm_type[m][num_crossterm[m]] = itype; crossterm_atom1[m][num_crossterm[m]] = atom1; crossterm_atom2[m][num_crossterm[m]] = atom2; @@ -1150,8 +1160,6 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf, crossterm_atom5[m][num_crossterm[m]] = atom5; num_crossterm[m]++; } - - buf = next + 1; } } @@ -1169,7 +1177,7 @@ bigint FixCMAP::read_data_skip_lines(char * /*keyword*/) void FixCMAP::write_data_header(FILE *fp, int /*mth*/) { - fprintf(fp,BIGINT_FORMAT " cmap crossterms\n",ncmap); + fmt::print(fp,"{} crossterms\n",ncmap); } /* ---------------------------------------------------------------------- @@ -1247,11 +1255,9 @@ void FixCMAP::write_data_section(int /*mth*/, FILE *fp, int n, double **buf, int index) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT - " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n", - index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i, - (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i, - (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i); + fmt::print(fp,"{} {} {} {} {} {} {}\n", + index+i,ubuf(buf[i][0]).i, ubuf(buf[i][1]).i, ubuf(buf[i][2]).i, + ubuf(buf[i][3]).i,ubuf(buf[i][4]).i,ubuf(buf[i][5]).i); } // ---------------------------------------------------------------------- diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index f90d83af4b..f7b9662c24 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -18,6 +18,7 @@ #include "comm.h" #include "error.h" #include "memory.h" +#include "read_data.h" #include "tokenizer.h" #include @@ -54,8 +55,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"mol") == 0) { if (atom->molecule_flag) - error->all(FLERR,"Fix property/atom mol when atom_style " - "already has molecule attribute"); + error->all(FLERR,"Fix property/atom mol when atom_style already has molecule attribute"); if (molecule_flag) error->all(FLERR,"Fix property/atom cannot specify mol twice"); styles[nvalue] = MOLECULE; @@ -95,6 +95,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols); if (index[nvalue] >= 0) error->all(FLERR,"Fix property/atom vector name already exists"); + if (ReadData::is_data_section(id)) + error->all(FLERR,"Fix property/atom fix ID must not be a data file section name"); index[nvalue] = atom->add_custom(&arg[iarg][2],0,0); cols[nvalue] = 0; values_peratom++; @@ -107,6 +109,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols); if (index[nvalue] >= 0) error->all(FLERR,"Fix property/atom vector name already exists"); + if (ReadData::is_data_section(id)) + error->all(FLERR,"Fix property/atom fix ID must not be a data file section name"); index[nvalue] = atom->add_custom(&arg[iarg][2],1,0); cols[nvalue] = 0; values_peratom++; @@ -122,6 +126,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : which = atom->find_custom(&arg[iarg][3],flag,ncols); if (which >= 0) error->all(FLERR,"Fix property/atom array name {} already exists", &arg[iarg][3]); + if (ReadData::is_data_section(id)) + error->all(FLERR,"Fix property/atom fix ID must not be a data file section name"); ncols = utils::inumeric(FLERR,arg[iarg+1],true,lmp); if (ncols < 1) diff --git a/src/read_data.cpp b/src/read_data.cpp index 0c7af243ac..7e5d49e65c 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -39,6 +39,8 @@ #include #include +#include +#include using namespace LAMMPS_NS; @@ -49,9 +51,27 @@ static constexpr int DELTA = 4; // must be 2 or larger static constexpr int MAXBODY = 32; // max # of lines in one body // customize for new sections -// change when add to header::section_keywords -static constexpr int NSECTIONS = 25; +static std::unordered_set section_keywords = { + "Atoms", "Velocities", "Ellipsoids", "Lines", "Triangles", "Bodies", + "Bonds", "Angles", "Dihedrals", "Impropers", + "Masses", "Pair Coeffs", "PairIJ Coeffs", "Bond Coeffs", "Angle Coeffs", + "Dihedral Coeffs", "Improper Coeffs", + "BondBond Coeffs", "BondAngle Coeffs", "MiddleBondTorsion Coeffs", + "EndBondTorsion Coeffs", "AngleTorsion Coeffs", + "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs" +}; + +// function to check whether a string is a known data section name +// made a static class member, so it can be called from other classes + +bool ReadData::is_data_section(const std::string &keyword) +{ + return section_keywords.count(keyword) > 0; +} + + +// clang-format off enum{NONE,APPEND,VALUE,MERGE}; // pair style suffixes to ignore @@ -266,18 +286,19 @@ void ReadData::command(int narg, char **arg) if (iarg+4 > narg) error->all(FLERR,"Illegal read_data command"); memory->grow(fix_index,nfix+1,"read_data:fix_index"); - fix_header = (char **) - memory->srealloc(fix_header,(nfix+1)*sizeof(char *), - "read_data:fix_header"); - fix_section = (char **) - memory->srealloc(fix_section,(nfix+1)*sizeof(char *), - "read_data:fix_section"); + fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *), + "read_data:fix_header"); + 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,"Custom data section name {} for fix {} collides with existing " + "data section",arg[iarg+3],arg[iarg+1]); fix_index[nfix] = modify->find_fix(arg[iarg+1]); - if (fix_index[nfix] < 0) - error->all(FLERR,"Fix ID for read_data does not exist"); + if (fix_index[nfix] < 0) error->all(FLERR,"Fix ID for read_data does not exist"); if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr; else fix_header[nfix] = utils::strdup(arg[iarg+2]); - fix_section[nfix] = utils::strdup(arg[iarg+3]); + if (strcmp(arg[iarg+3],"NULL") == 0) fix_section[nfix] = utils::strdup(arg[iarg+1]); + else fix_section[nfix] = utils::strdup(arg[iarg+3]); nfix++; iarg += 4; @@ -521,6 +542,7 @@ void ReadData::command(int narg, char **arg) "from currently defined atom style"); atoms(); } else skip_lines(natoms); + } else if (strcmp(keyword,"Velocities") == 0) { if (atomflag == 0) error->all(FLERR,"Must read Atoms before Velocities"); @@ -529,52 +551,50 @@ 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 (nbonds == 0) error->all(FLERR,"Invalid data file section: Bonds"); if (atomflag == 0) error->all(FLERR,"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 (nangles == 0) error->all(FLERR,"Invalid data file section: Angles"); if (atomflag == 0) error->all(FLERR,"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 (ndihedrals == 0) error->all(FLERR,"Invalid data file section: Dihedrals"); if (atomflag == 0) error->all(FLERR,"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 (nimpropers == 0) error->all(FLERR,"Invalid data file section: Impropers"); if (atomflag == 0) error->all(FLERR,"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,"Invalid data file section: Ellipsoids"); + if (atomflag == 0) error->all(FLERR,"Must read Atoms before Ellipsoids"); if (firstpass) bonus(nellipsoids,(AtomVec *) avec_ellipsoid,"ellipsoids"); else skip_lines(nellipsoids); + } else if (strcmp(keyword,"Lines") == 0) { lineflag = 1; - if (!avec_line) - error->all(FLERR,"Invalid data file section: Lines"); + if (!avec_line) error->all(FLERR,"Invalid data file section: Lines"); if (atomflag == 0) error->all(FLERR,"Must read Atoms before Lines"); if (firstpass) bonus(nlines,(AtomVec *) avec_line,"lines"); else skip_lines(nlines); + } else if (strcmp(keyword,"Triangles") == 0) { triflag = 1; - if (!avec_tri) - error->all(FLERR,"Invalid data file section: Triangles"); + if (!avec_tri) error->all(FLERR,"Invalid data file section: Triangles"); if (atomflag == 0) error->all(FLERR,"Must read Atoms before Triangles"); if (firstpass) bonus(ntris,(AtomVec *) avec_tri,"triangles"); else skip_lines(ntris); + } else if (strcmp(keyword,"Bodies") == 0) { bodyflag = 1; if (!avec_body) @@ -655,6 +675,7 @@ void ReadData::command(int narg, char **arg) error->all(FLERR,"Must define angle_style before BondBond Coeffs"); if (firstpass) anglecoeffs(1); else skip_lines(nangletypes); + } else if (strcmp(keyword,"BondAngle Coeffs") == 0) { if (atom->avec->angles_allow == 0) error->all(FLERR,"Invalid data file section: BondAngle Coeffs"); @@ -665,46 +686,41 @@ 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,"Invalid data file section: MiddleBondTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, - "Must define dihedral_style before " - "MiddleBondTorsion Coeffs"); + error->all(FLERR,"Must define dihedral_style before MiddleBondTorsion Coeffs"); if (firstpass) dihedralcoeffs(1); else skip_lines(ndihedraltypes); + } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Invalid data file section: EndBondTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, - "Must define dihedral_style before EndBondTorsion Coeffs"); + error->all(FLERR,"Must define dihedral_style before EndBondTorsion Coeffs"); if (firstpass) dihedralcoeffs(2); else skip_lines(ndihedraltypes); + } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Invalid data file section: AngleTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, - "Must define dihedral_style before AngleTorsion Coeffs"); + error->all(FLERR,"Must define dihedral_style before AngleTorsion Coeffs"); if (firstpass) dihedralcoeffs(3); else skip_lines(ndihedraltypes); + } 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,"Invalid data file section: AngleAngleTorsion Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, - "Must define dihedral_style before " - "AngleAngleTorsion Coeffs"); + error->all(FLERR,"Must define dihedral_style before AngleAngleTorsion Coeffs"); if (firstpass) dihedralcoeffs(4); else skip_lines(ndihedraltypes); + } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) { if (atom->avec->dihedrals_allow == 0) error->all(FLERR,"Invalid data file section: BondBond13 Coeffs"); if (force->dihedral == nullptr) - error->all(FLERR, - "Must define dihedral_style before BondBond13 Coeffs"); + error->all(FLERR,"Must define dihedral_style before BondBond13 Coeffs"); if (firstpass) dihedralcoeffs(5); else skip_lines(ndihedraltypes); @@ -712,8 +728,7 @@ void ReadData::command(int narg, char **arg) if (atom->avec->impropers_allow == 0) error->all(FLERR,"Invalid data file section: AngleAngle Coeffs"); if (force->improper == nullptr) - error->all(FLERR, - "Must define improper_style before AngleAngle Coeffs"); + error->all(FLERR,"Must define improper_style before AngleAngle Coeffs"); if (firstpass) impropercoeffs(1); else skip_lines(nimpropertypes); @@ -724,8 +739,7 @@ void ReadData::command(int narg, char **arg) for (i = 0; i < nfix; i++) if (strcmp(keyword,fix_section[i]) == 0) { if (firstpass) fix(fix_index[i],keyword); - else skip_lines(modify->fix[fix_index[i]]-> - read_data_skip_lines(keyword)); + else skip_lines(modify->fix[fix_index[i]]->read_data_skip_lines(keyword)); parse_keyword(0); break; } @@ -882,8 +896,7 @@ void ReadData::command(int narg, char **arg) bigint nblocal = atom->nlocal; MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); if (natoms != atom->natoms) - error->all(FLERR, - "Read_data shrink wrap did not assign all atoms correctly"); + error->all(FLERR,"Read_data shrink wrap did not assign all atoms correctly"); } // restore old styles, when reading with nocoeff flag given @@ -947,17 +960,6 @@ void ReadData::header(int firstpass) atom->nimpropertypes = extra_improper_types; } - // customize for new sections - - const char *section_keywords[NSECTIONS] = - {"Atoms","Velocities","Ellipsoids","Lines","Triangles","Bodies", - "Bonds","Angles","Dihedrals","Impropers", - "Masses","Pair Coeffs","PairIJ Coeffs","Bond Coeffs","Angle Coeffs", - "Dihedral Coeffs","Improper Coeffs", - "BondBond Coeffs","BondAngle Coeffs","MiddleBondTorsion Coeffs", - "EndBondTorsion Coeffs","AngleTorsion Coeffs", - "AngleAngleTorsion Coeffs","BondBond13 Coeffs","AngleAngle Coeffs"}; - // skip 1st line of file if (me == 0) { @@ -1186,9 +1188,7 @@ void ReadData::header(int firstpass) // check that exiting string is a valid section keyword parse_keyword(1); - for (n = 0; n < NSECTIONS; n++) - if (strcmp(keyword,section_keywords[n]) == 0) break; - if (n == NSECTIONS) + if (!is_data_section(keyword)) error->all(FLERR,"Unknown identifier in data file: {}",keyword); // error checks on header values @@ -1730,8 +1730,7 @@ void ReadData::bodies(int firstpass, AtomVec *ptr) error->one(FLERR,"Too many values in body lines in data file"); if (onebody+1 > MAXBODY) - error->one(FLERR, - "Too many lines in one body in data file - boost MAXBODY"); + error->one(FLERR,"Too many lines in one body in data file - boost MAXBODY"); nchunk++; nline += onebody+1; diff --git a/src/read_data.h b/src/read_data.h index 3374f48be0..090e70484b 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -29,6 +29,7 @@ class ReadData : public Command { ReadData(class LAMMPS *); ~ReadData(); void command(int, char **); + static bool is_data_section(const std::string &); private: int me, compressed;