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cosmetic changes (simplify, use constexpr, remove dead code, join wrapped lines)

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This commit is contained in:
Axel Kohlmeyer
2021-12-22 23:29:56 -05:00
parent b53cda778c
commit 3b183bafbb
6 changed files with 28 additions and 47 deletions
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5
src/NETCDF/dump_netcdf.cpp
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@ -66,7 +66,6 @@ static const char NC_SCALE_FACTOR_STR[] = "scale_factor";
static constexpr int THIS_IS_A_FIX = -1;
static constexpr int THIS_IS_A_COMPUTE = -2;
static constexpr int THIS_IS_A_VARIABLE = -3;
static constexpr int THIS_IS_A_BIGINT = -4;
/* ---------------------------------------------------------------------- */
@ -104,8 +103,8 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) :
int idim = 0;
int ndims = 1;
std::string mangled = earg[i];
Quantity quantity = Quantity::UNKNOWN;
bool constant = false;
int quantity = Quantity::UNKNOWN;
// name mangling
// in the AMBER specification
@ -889,7 +888,7 @@ void DumpNetCDF::ncerr(int err, const char *descr, int line)
{
if (err != NC_NOERR) {
if (descr) error->one(__FILE__, line, "NetCDF failed with error '{}' (while accessing '{}') ",
nc_strerror(err), descr, line);
nc_strerror(err), descr);
else error->one(__FILE__, line,"NetCDF failed with error '{}' in line {} of {}.",
nc_strerror(err));
}

13
src/NETCDF/dump_netcdf.h
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@ -24,17 +24,11 @@ DumpStyle(netcdf,DumpNetCDF);
#else
#ifndef LMP_DUMP_NETCDF_H
#define LMP_DUMP_NETCDFC_H
#define LMP_DUMP_NETCDF_H
#include "dump_custom.h"
namespace LAMMPS_NS {
namespace NetCDFUnits {
enum Quantity : int;
} // namespace NetCDFUnits
const int NC_FIELD_NAME_MAX = 100;
const int DUMP_NC_MAX_DIMS = 100;
class DumpNetCDF : public DumpCustom {
public:
@ -43,13 +37,16 @@ class DumpNetCDF : public DumpCustom {
virtual void write();
private:
static constexpr int NC_FIELD_NAME_MAX = 100;
static constexpr int DUMP_NC_MAX_DIMS = 100;
// per-atoms quantities (positions, velocities, etc.)
struct nc_perat_t {
int dims; // number of dimensions
int field[DUMP_NC_MAX_DIMS]; // field indices corresponding to the dim.
char name[NC_FIELD_NAME_MAX]; // field name
int var; // NetCDF variable
NetCDFUnits::Quantity quantity; // type of the quantity
int quantity; // type of the quantity
bool constant; // is this property per file (not per frame)
int ndumped; // number of enties written for this prop.

38
src/NETCDF/dump_netcdf_mpiio.cpp
View File

@ -66,7 +66,6 @@ static const char NC_SCALE_FACTOR_STR[] = "scale_factor";
static constexpr int THIS_IS_A_FIX = -1;
static constexpr int THIS_IS_A_COMPUTE = -2;
static constexpr int THIS_IS_A_VARIABLE = -3;
static constexpr int THIS_IS_A_BIGINT = -4;
/* ---------------------------------------------------------------------- */
@ -104,8 +103,7 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS *lmp, int narg, char **arg) :
int idim = 0;
int ndims = 1;
std::string mangled = earg[i];
bool constant = false;
Quantity quantity = Quantity::UNKNOWN;
int quantity = Quantity::UNKNOWN;
// name mangling
// in the AMBER specification
@ -123,7 +121,7 @@ DumpNetCDFMPIIO::DumpNetCDFMPIIO(LAMMPS *lmp, int narg, char **arg) :
idim = mangled[0] - 'x';
ndims = 3;
mangled = "scaled_coordinates";
// no quantity for scaled_coordinates
// no unit for scaled coordinates
} else if ((mangled == "xu") || (mangled == "yu") || (mangled == "zu")) {
idim = mangled[0] - 'x';
ndims = 3;
@ -222,8 +220,7 @@ void DumpNetCDFMPIIO::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);
@ -286,8 +283,6 @@ void DumpNetCDFMPIIO::openfile()
if (!platform::file_is_readable(filecurrent))
error->all(FLERR, "cannot append to non-existent file {}", filecurrent);
MPI_Offset index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
if (singlefile_opened) return;
singlefile_opened = 1;
@ -352,7 +347,6 @@ void DumpNetCDFMPIIO::openfile()
int dims[NC_MAX_VAR_DIMS];
MPI_Offset index[NC_MAX_VAR_DIMS], count[NC_MAX_VAR_DIMS];
float d[1];
if (singlefile_opened) return;
singlefile_opened = 1;
@ -367,18 +361,18 @@ void DumpNetCDFMPIIO::openfile()
NCERRX( ncmpi_def_dim(ncid, NC_LABEL_STR, 10, &label_dim), NC_LABEL_STR );
for (int i = 0; i < n_perat; i++) {
int dims = perat[i].dims;
if (vector_dim[dims] < 0) {
int dim = perat[i].dims;
if (vector_dim[dim] < 0) {
char dimstr[1024];
if (dims == 3) {
if (dim == 3) {
strcpy(dimstr, NC_SPATIAL_STR);
} else if (dims == 6) {
} else if (dim == 6) {
strcpy(dimstr, NC_VOIGT_STR);
} else {
sprintf(dimstr, "vec%i", dims);
sprintf(dimstr, "vec%i", dim);
}
if (dims != 1) {
NCERRX( ncmpi_def_dim(ncid, dimstr, dims, &vector_dim[dims]), dimstr );
if (dim != 1) {
NCERRX( ncmpi_def_dim(ncid, dimstr, dim, &vector_dim[dim]), dimstr );
}
}
}
@ -489,16 +483,13 @@ void DumpNetCDFMPIIO::openfile()
index[1] = 0;
count[0] = 1;
count[1] = 5;
NCERR( ncmpi_put_vara_text(ncid, cell_angular_var, index, count,
"alpha") );
NCERR( ncmpi_put_vara_text(ncid, cell_angular_var, index, count, "alpha") );
index[0] = 1;
count[1] = 4;
NCERR( ncmpi_put_vara_text(ncid, cell_angular_var, index, count,
"beta") );
NCERR( ncmpi_put_vara_text(ncid, cell_angular_var, index, count, "beta") );
index[0] = 2;
count[1] = 5;
NCERR( ncmpi_put_vara_text(ncid, cell_angular_var, index, count,
"gamma") );
NCERR( ncmpi_put_vara_text(ncid, cell_angular_var, index, count, "gamma") );
}
NCERR( ncmpi_end_indep_data(ncid) );
@ -886,8 +877,7 @@ void DumpNetCDFMPIIO::ncerr(int err, const char *descr, int line)
if (err != NC_NOERR) {
if (descr) error->one(__FILE__, line, "NetCDF failed with error '{}' (while accessing '{}') ",
ncmpi_strerror(err), descr);
else error->one(__FILE__, line,"NetCDF failed with error '{}' in line {} of {}.",
ncmpi_strerror(err));
else error->one(__FILE__, line,"NetCDF failed with error '{}'.", ncmpi_strerror(err));
}
}

13
src/NETCDF/dump_netcdf_mpiio.h
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@ -29,12 +29,6 @@ DumpStyle(netcdf/mpiio,DumpNetCDFMPIIO);
#include "dump_custom.h"
namespace LAMMPS_NS {
namespace NetCDFUnits {
enum Quantity : int;
} // namespace NetCDFUnits
const int NC_MPIIO_FIELD_NAME_MAX = 100;
const int DUMP_NC_MPIIO_MAX_DIMS = 100;
class DumpNetCDFMPIIO : public DumpCustom {
public:
@ -43,17 +37,18 @@ class DumpNetCDFMPIIO : public DumpCustom {
virtual void write();
private:
static constexpr int NC_MPIIO_FIELD_NAME_MAX = 100;
static constexpr int DUMP_NC_MPIIO_MAX_DIMS = 100;
// per-atoms quantities (positions, velocities, etc.)
struct nc_perat_t {
int dims; // number of dimensions
int field[DUMP_NC_MPIIO_MAX_DIMS]; // field indices corresponding to the dim.
char name[NC_MPIIO_FIELD_NAME_MAX]; // field name
int var; // NetCDF variable
NetCDFUnits::Quantity quantity; // type of the quantity
int quantity; // type of the quantity
};
typedef void (DumpNetCDFMPIIO::*funcptr_t)(void *);
int framei; // current frame index
int blocki; // current block index
int ndata; // number of data blocks to expect

2
src/NETCDF/netcdf_units.cpp
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@ -23,7 +23,7 @@
using namespace LAMMPS_NS;
std::string NetCDFUnits::get_unit_for(const char *unit_style, Quantity quantity, Error *error)
std::string NetCDFUnits::get_unit_for(const char *unit_style, int quantity, Error *error)
{
if (!strcmp(unit_style, "lj")) {
if (quantity == Quantity::UNKNOWN) {

4
src/NETCDF/netcdf_units.h
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@ -27,7 +27,7 @@ class Error;
namespace NetCDFUnits {
// type of quantity for per-atom values (used to get the unit)
enum Quantity : int {
enum Quantity {
UNKNOWN = 0,
TIME,
DISTANCE,
@ -38,7 +38,7 @@ namespace NetCDFUnits {
// get the name of the unit for the given `quantity` in the given LAMMPS
// `unit_style` any error will be reported through `error`
std::string get_unit_for(const char *unit_style, Quantity quantity, Error *error);
std::string get_unit_for(const char *unit_style, int quantity, Error *error);
} // namespace NetCDFUnits
} // namespace LAMMPS_NS