diff --git a/src/NETCDF/dump_netcdf.cpp b/src/NETCDF/dump_netcdf.cpp index 83e7d29f5f..cd7783a0aa 100644 --- a/src/NETCDF/dump_netcdf.cpp +++ b/src/NETCDF/dump_netcdf.cpp @@ -196,7 +196,7 @@ DumpNetCDF::~DumpNetCDF() closefile(); delete[] perat; - if (thermovar) delete[] thermovar; + if (thermovar) delete[] thermovar; if (int_buffer) memory->sfree(int_buffer); if (double_buffer) memory->sfree(double_buffer); @@ -213,8 +213,7 @@ void DumpNetCDF::openfile() char *ptr = strchr(filestar,'*'); *ptr = '\0'; if (padflag == 0) - sprintf(filecurrent,"%s" BIGINT_FORMAT "%s", - filestar,update->ntimestep,ptr+1); + sprintf(filecurrent,"%s" BIGINT_FORMAT "%s", filestar,update->ntimestep,ptr+1); else { char bif[8],pad[16]; strcpy(bif,BIGINT_FORMAT); @@ -276,8 +275,7 @@ void DumpNetCDF::openfile() // Fixme! Perform checks if dimensions and variables conform with // data structure standard. if (not utils::file_is_readable(filecurrent)) - error->all(FLERR, "cannot append to non-existent file {}", - filecurrent); + error->all(FLERR, "cannot append to non-existent file {}",filecurrent); if (singlefile_opened) return; singlefile_opened = 1; @@ -303,8 +301,7 @@ void DumpNetCDF::openfile() sprintf(dimstr, "vec%i", dims); } if (dims != 1) { - NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]), - dimstr ); + NCERRX( nc_inq_dimid(ncid, dimstr, &vector_dim[dims]), dimstr ); } } } @@ -458,40 +455,39 @@ void DumpNetCDF::openfile() } // attributes - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "Conventions",5, "AMBER") ); - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "ConventionVersion",3, "1.0") ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "Conventions", 5, "AMBER") ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "ConventionVersion", 3, "1.0") ); - NCERR( nc_put_att_text(ncid, NC_GLOBAL, "program",6, "LAMMPS") ); + NCERR( nc_put_att_text(ncid, NC_GLOBAL, "program", 6, "LAMMPS") ); NCERR( nc_put_att_text(ncid, NC_GLOBAL, "programVersion",strlen(lmp->version), lmp->version) ); // units if (!strcmp(update->unit_style, "lj")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,2, "lj") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,2, "lj") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,2, "lj") ); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 2, "lj") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 2, "lj") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 2, "lj") ); } else if (!strcmp(update->unit_style, "real")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,11, "femtosecond") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,8, "Angstrom") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,8, "Angstrom") ); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 11, "femtosecond") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 8, "Angstrom") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 8, "Angstrom") ); } else if (!strcmp(update->unit_style, "metal")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,10, "picosecond") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,8, "Angstrom") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,8, "Angstrom") ); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 10, "picosecond") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 8, "Angstrom") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 8, "Angstrom") ); } else if (!strcmp(update->unit_style, "si")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,6, "second") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,5, "meter") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,5, "meter") ); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 6, "second") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 5, "meter") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 5, "meter") ); } else if (!strcmp(update->unit_style, "cgs")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,6, "second") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,10, "centimeter") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,10, "centimeter") ); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 6, "second") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 10, "centimeter") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 10, "centimeter") ); } else if (!strcmp(update->unit_style, "electron")) { - NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,11, "femtosecond") ); - NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,4, "Bohr") ); - NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,4, "Bohr") ); + NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR, 11, "femtosecond") ); + NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR, 4, "Bohr") ); + NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR, 4, "Bohr") ); } else { - char errstr[1024]; - error->all(FLERR,"Unsupported unit style '{}", update->unit_style); + error->all(FLERR,"Unsupported unit style: {}", update->unit_style); } NCERR( nc_put_att_text(ncid, cell_angles_var, NC_UNITS_STR,6, "degree") ); @@ -722,12 +718,9 @@ void DumpNetCDF::write_header(bigint n) count[0] = 1; count[1] = 3; NCERR( nc_put_var1_double(ncid, time_var, start, &time) ); - NCERR( nc_put_vara_double(ncid, cell_origin_var, start, count, - cell_origin) ); - NCERR( nc_put_vara_double(ncid, cell_lengths_var, start, count, - cell_lengths) ); - NCERR( nc_put_vara_double(ncid, cell_angles_var, start, count, - cell_angles) ); + NCERR( nc_put_vara_double(ncid, cell_origin_var, start, count, cell_origin) ); + NCERR( nc_put_vara_double(ncid, cell_lengths_var, start, count, cell_lengths) ); + NCERR( nc_put_vara_double(ncid, cell_angles_var, start, count, cell_angles) ); } ndata = n;