use scoped enums from Dump and Thermo classes instead of replicating them, reformat
This commit is contained in:
Axel Kohlmeyer
@ -44,9 +44,6 @@
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using namespace LAMMPS_NS;
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using namespace MathConst;
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enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp
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enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG
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static const char NC_FRAME_STR[] = "frame";
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static const char NC_SPATIAL_STR[] = "spatial";
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static const char NC_VOIGT_STR[] = "Voigt";
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@ -60,8 +57,8 @@ static const char NC_CELL_ORIGIN_STR[] = "cell_origin";
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static const char NC_CELL_LENGTHS_STR[] = "cell_lengths";
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static const char NC_CELL_ANGLES_STR[] = "cell_angles";
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const char NC_UNITS_STR[] = "units";
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const char NC_SCALE_FACTOR_STR[] = "scale_factor";
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static const char NC_UNITS_STR[] = "units";
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static const char NC_SCALE_FACTOR_STR[] = "scale_factor";
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static constexpr int THIS_IS_A_FIX = -1;
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static constexpr int THIS_IS_A_COMPUTE = -2;
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@ -400,9 +397,9 @@ void DumpNetCDF::openfile()
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nc_type xtype;
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// Type mangling
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if (vtype[perat[i].field[0]] == DUMP_INT) {
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if (vtype[perat[i].field[0]] == Dump::INT) {
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xtype = NC_INT;
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} else if (vtype[perat[i].field[0]] == DUMP_BIGINT) {
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} else if (vtype[perat[i].field[0]] == Dump::BIGINT) {
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xtype = NC_INT64;
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} else {
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if (double_precision)
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@ -435,13 +432,13 @@ void DumpNetCDF::openfile()
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if (thermo) {
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Thermo *th = output->thermo;
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for (int i = 0; i < th->nfield; i++) {
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if (th->vtype[i] == THERMO_FLOAT) {
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if (th->vtype[i] == Thermo::FLOAT) {
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NCERRX( nc_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
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&thermovar[i]), th->keyword[i] );
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} else if (th->vtype[i] == THERMO_INT) {
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} else if (th->vtype[i] == Thermo::INT) {
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NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
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&thermovar[i]), th->keyword[i] );
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} else if (th->vtype[i] == THERMO_BIGINT) {
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} else if (th->vtype[i] == Thermo::BIGINT) {
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#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
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NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT64, 1, dims,
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&thermovar[i]), th->keyword[i] );
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@ -454,77 +451,50 @@ void DumpNetCDF::openfile()
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}
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// attributes
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "Conventions",
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5, "AMBER") );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "ConventionVersion",
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3, "1.0") );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "Conventions",5, "AMBER") );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "ConventionVersion",3, "1.0") );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "program",
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6, "LAMMPS") );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "programVersion",
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strlen(lmp->version), lmp->version) );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "program",6, "LAMMPS") );
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NCERR( nc_put_att_text(ncid, NC_GLOBAL, "programVersion",strlen(lmp->version), lmp->version) );
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// units
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if (!strcmp(update->unit_style, "lj")) {
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,
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2, "lj") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,
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2, "lj") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,
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2, "lj") );
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,2, "lj") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,2, "lj") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,2, "lj") );
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} else if (!strcmp(update->unit_style, "real")) {
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,
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11, "femtosecond") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,
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8, "Angstrom") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,
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8, "Angstrom") );
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,11, "femtosecond") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,8, "Angstrom") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,8, "Angstrom") );
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} else if (!strcmp(update->unit_style, "metal")) {
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,
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10, "picosecond") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,
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8, "Angstrom") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,
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8, "Angstrom") );
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,10, "picosecond") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,8, "Angstrom") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,8, "Angstrom") );
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} else if (!strcmp(update->unit_style, "si")) {
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,
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6, "second") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,
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5, "meter") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,
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5, "meter") );
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,6, "second") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,5, "meter") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,5, "meter") );
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} else if (!strcmp(update->unit_style, "cgs")) {
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,
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6, "second") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,
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10, "centimeter") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,
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10, "centimeter") );
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,6, "second") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,10, "centimeter") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,10, "centimeter") );
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} else if (!strcmp(update->unit_style, "electron")) {
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,
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11, "femtosecond") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,
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4, "Bohr") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,
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4, "Bohr") );
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NCERR( nc_put_att_text(ncid, time_var, NC_UNITS_STR,11, "femtosecond") );
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NCERR( nc_put_att_text(ncid, cell_origin_var, NC_UNITS_STR,4, "Bohr") );
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NCERR( nc_put_att_text(ncid, cell_lengths_var, NC_UNITS_STR,4, "Bohr") );
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} else {
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char errstr[1024];
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sprintf(errstr, "Unsupported unit style '%s'", update->unit_style);
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error->all(FLERR,errstr);
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error->all(FLERR,"Unsupported unit style '{}", update->unit_style);
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}
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NCERR( nc_put_att_text(ncid, cell_angles_var, NC_UNITS_STR,
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6, "degree") );
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NCERR( nc_put_att_text(ncid, cell_angles_var, NC_UNITS_STR,6, "degree") );
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d[0] = update->dt;
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NCERR( nc_put_att_double(ncid, time_var, NC_SCALE_FACTOR_STR,
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NC_DOUBLE, 1, d) );
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NCERR( nc_put_att_double(ncid, time_var, NC_SCALE_FACTOR_STR,NC_DOUBLE, 1, d) );
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d[0] = 1.0;
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NCERR( nc_put_att_double(ncid, cell_origin_var, NC_SCALE_FACTOR_STR,
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NC_DOUBLE, 1, d) );
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NCERR( nc_put_att_double(ncid, cell_origin_var, NC_SCALE_FACTOR_STR,NC_DOUBLE, 1, d) );
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d[0] = 1.0;
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NCERR( nc_put_att_double(ncid, cell_lengths_var, NC_SCALE_FACTOR_STR,
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NC_DOUBLE, 1, d) );
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NCERR( nc_put_att_double(ncid, cell_lengths_var, NC_SCALE_FACTOR_STR,NC_DOUBLE, 1, d) );
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/*
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* Finished with definition
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@ -663,14 +633,14 @@ void DumpNetCDF::write()
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for (int i = 0; i < th->nfield; i++) {
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th->call_vfunc(i);
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if (filewriter) {
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if (th->vtype[i] == THERMO_FLOAT) {
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if (th->vtype[i] == Thermo::FLOAT) {
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NCERRX( nc_put_var1_double(ncid, thermovar[i], start,
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&th->dvalue),
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th->keyword[i] );
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} else if (th->vtype[i] == THERMO_INT) {
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} else if (th->vtype[i] == Thermo::INT) {
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NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
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th->keyword[i] );
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} else if (th->vtype[i] == THERMO_BIGINT) {
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} else if (th->vtype[i] == Thermo::BIGINT) {
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NCERRX( nc_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue),
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th->keyword[i] );
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}
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@ -799,7 +769,7 @@ void DumpNetCDF::write_data(int n, double *mybuf)
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for (int i = 0; i < n_perat; i++) {
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int iaux = perat[i].field[0];
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if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) {
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if (vtype[iaux] == Dump::INT || vtype[iaux] == Dump::BIGINT) {
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// integers
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if (perat[i].dims > 1) {
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@ -807,11 +777,11 @@ void DumpNetCDF::write_data(int n, double *mybuf)
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iaux = perat[i].field[idim];
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if (iaux >= 0) {
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if (vtype[iaux] == DUMP_INT) {
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if (vtype[iaux] == Dump::INT) {
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for (int j = 0; j < n; j++, iaux+=size_one) {
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int_buffer[j] = static_cast<int>(mybuf[iaux]);
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}
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} else { // DUMP_BIGINT
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} else { // Dump::BIGINT
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for (int j = 0; j < n; j++, iaux+=size_one) {
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int_buffer[j] = static_cast<bigint>(mybuf[iaux]);
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}
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@ -821,22 +791,19 @@ void DumpNetCDF::write_data(int n, double *mybuf)
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if (perat[i].constant) {
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if (perat[i].ndumped < ntotalgr) {
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NCERR( nc_put_vars_bigint(ncid, perat[i].var,
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start+1, count+1, stride+1,
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int_buffer) );
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NCERR( nc_put_vars_bigint(ncid, perat[i].var,start+1, count+1, stride+1,int_buffer) );
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perat[i].ndumped += n;
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}
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} else
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NCERR( nc_put_vars_bigint(ncid, perat[i].var, start, count, stride,
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int_buffer) );
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NCERR( nc_put_vars_bigint(ncid, perat[i].var, start, count, stride,int_buffer) );
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}
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}
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} else {
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if (vtype[iaux] == DUMP_INT) {
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if (vtype[iaux] == Dump::INT) {
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for (int j = 0; j < n; j++, iaux+=size_one) {
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int_buffer[j] = static_cast<int>(mybuf[iaux]);
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}
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} else { // DUMP_BIGINT
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} else { // Dump::BIGINT
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for (int j = 0; j < n; j++, iaux+=size_one) {
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int_buffer[j] = static_cast<bigint>(mybuf[iaux]);
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}
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@ -844,13 +811,11 @@ void DumpNetCDF::write_data(int n, double *mybuf)
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if (perat[i].constant) {
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if (perat[i].ndumped < ntotalgr) {
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NCERR( nc_put_vara_bigint(ncid, perat[i].var, start+1, count+1,
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int_buffer) );
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NCERR( nc_put_vara_bigint(ncid, perat[i].var, start+1, count+1,int_buffer) );
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perat[i].ndumped += n;
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}
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} else
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NCERR( nc_put_vara_bigint(ncid, perat[i].var, start, count,
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int_buffer) );
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NCERR( nc_put_vara_bigint(ncid, perat[i].var, start, count,int_buffer) );
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}
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} else {
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// doubles
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