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move enum{INT,DOUBLE,STRING,BIGINT}; to Dump class in dump.h

This commit is contained in:
Axel Kohlmeyer 2018-05-10 01:09:04 -04:00
parent 71e1867dd2
commit 1224296365
8 changed files with 154 additions and 163 deletions
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18
src/MPIIO/dump_cfg_mpiio.cpp
View File

@ -47,8 +47,6 @@ using namespace LAMMPS_NS;
#define DUMP_BUF_CHUNK_SIZE 16384
#define DUMP_BUF_INCREMENT_SIZE 4096
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCustom
#define UNWRAPEXPAND 10.0
#define ONEFIELD 32
#define DELTA 1048576
@ -377,13 +375,13 @@ int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf)
} else if (j == 1) {
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),"%s \n",typenames[(int) mybuf[bufOffset[tid]+m]]);
} else if (j >= 2) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<int> (mybuf[bufOffset[tid]+m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],mybuf[bufOffset[tid]+m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],typenames[(int) mybuf[bufOffset[tid]+m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<bigint> (mybuf[bufOffset[tid]+m]));
}
m++;
@ -410,18 +408,18 @@ int DumpCFGMPIIO::convert_string_omp(int n, double *mybuf)
//offset += sprintf(&sbuf[offset],vformat[j],unwrap_coord);
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],unwrap_coord);
} else if (j >= 5 ) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
//offset +=
// sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<int> (mybuf[bufOffset[tid]+m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
// offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],mybuf[bufOffset[tid]+m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
// offset +=
// sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],typenames[(int) mybuf[bufOffset[tid]+m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
// offset +=
// sprintf(&sbuf[offset],vformat[j],static_cast<bigint> (mybuf[m]));
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<bigint> (mybuf[bufOffset[tid]+m]));

13
src/MPIIO/dump_custom_mpiio.cpp
View File

@ -53,7 +53,6 @@ enum{ID,MOL,TYPE,ELEMENT,MASS,
TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCustom
/* ---------------------------------------------------------------------- */
@ -246,13 +245,13 @@ void DumpCustomMPIIO::init_style()
if (format_column_user[i]) {
vformat[i] = new char[strlen(format_column_user[i]) + 2];
strcpy(vformat[i],format_column_user[i]);
} else if (vtype[i] == INT && format_int_user) {
} else if (vtype[i] == Dump::INT && format_int_user) {
vformat[i] = new char[strlen(format_int_user) + 2];
strcpy(vformat[i],format_int_user);
} else if (vtype[i] == DOUBLE && format_float_user) {
} else if (vtype[i] == Dump::DOUBLE && format_float_user) {
vformat[i] = new char[strlen(format_float_user) + 2];
strcpy(vformat[i],format_float_user);
} else if (vtype[i] == BIGINT && format_bigint_user) {
} else if (vtype[i] == Dump::BIGINT && format_bigint_user) {
vformat[i] = new char[strlen(format_bigint_user) + 2];
strcpy(vformat[i],format_bigint_user);
} else {
@ -618,11 +617,11 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf)
}
for (int j = 0; j < size_one; j++) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<int> (mybuf[bufOffset[tid]+m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],mybuf[bufOffset[tid]+m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],typenames[(int) mybuf[bufOffset[tid]+m]]);
m ++;
}

1
src/MPIIO/dump_xyz_mpiio.cpp
View File

@ -53,7 +53,6 @@ enum{ID,MOL,TYPE,ELEMENT,MASS,
TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE,STRING}; // same as in DumpCFG
/* ---------------------------------------------------------------------- */

2
src/USER-UEF/dump_cfg_uef.cpp
View File

@ -30,8 +30,6 @@
using namespace LAMMPS_NS;
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCustom
#define UNWRAPEXPAND 10.0
#define ONEFIELD 32
#define DELTA 1048576

115
src/USER-VTK/dump_vtk.cpp
View File

@ -87,7 +87,6 @@ enum{X,Y,Z, // required for vtk, must come first
VARIABLE,COMPUTE,FIX,INAME,DNAME,
ATTRIBUTES}; // must come last
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG
enum{VTK,VTP,VTU,PVTP,PVTU}; // file formats
#define INVOKED_PERATOM 8
@ -1091,7 +1090,7 @@ void DumpVTK::buf2arrays(int n, double *mybuf)
vtkAbstractArray *paa = it->second;
if (it->second->GetNumberOfComponents() == 3) {
switch (vtype[it->first]) {
case INT:
case Dump::INT:
{
int iv3[3] = { static_cast<int>(mybuf[iatom*size_one+j ]),
static_cast<int>(mybuf[iatom*size_one+j+1]),
@ -1100,7 +1099,7 @@ void DumpVTK::buf2arrays(int n, double *mybuf)
pia->InsertNextTupleValue(iv3);
break;
}
case DOUBLE:
case Dump::DOUBLE:
{
vtkDoubleArray *pda = static_cast<vtkDoubleArray*>(paa);
pda->InsertNextTupleValue(&mybuf[iatom*size_one+j]);
@ -1110,19 +1109,19 @@ void DumpVTK::buf2arrays(int n, double *mybuf)
j+=3;
} else {
switch (vtype[it->first]) {
case INT:
case Dump::INT:
{
vtkIntArray *pia = static_cast<vtkIntArray*>(paa);
pia->InsertNextValue(mybuf[iatom*size_one+j]);
break;
}
case DOUBLE:
case Dump::DOUBLE:
{
vtkDoubleArray *pda = static_cast<vtkDoubleArray*>(paa);
pda->InsertNextValue(mybuf[iatom*size_one+j]);
break;
}
case STRING:
case Dump::STRING:
{
vtkStringArray *psa = static_cast<vtkStringArray*>(paa);
psa->InsertNextValue(typenames[static_cast<int>(mybuf[iatom*size_one+j])]);
@ -1482,13 +1481,13 @@ void DumpVTK::reset_vtk_data_containers()
++it; ++it; ++it;
for (; it!=vtype.end(); ++it) {
switch(vtype[it->first]) {
case INT:
case Dump::INT:
myarrays[it->first] = vtkSmartPointer<vtkIntArray>::New();
break;
case DOUBLE:
case Dump::DOUBLE:
myarrays[it->first] = vtkSmartPointer<vtkDoubleArray>::New();
break;
case STRING:
case Dump::STRING:
myarrays[it->first] = vtkSmartPointer<vtkStringArray>::New();
break;
}
@ -1509,13 +1508,13 @@ int DumpVTK::parse_fields(int narg, char **arg)
{
pack_choice[X] = &DumpVTK::pack_x;
vtype[X] = DOUBLE;
vtype[X] = Dump::DOUBLE;
name[X] = "x";
pack_choice[Y] = &DumpVTK::pack_y;
vtype[Y] = DOUBLE;
vtype[Y] = Dump::DOUBLE;
name[Y] = "y";
pack_choice[Z] = &DumpVTK::pack_z;
vtype[Z] = DOUBLE;
vtype[Z] = Dump::DOUBLE;
name[Z] = "z";
// customize by adding to if statement
@ -1525,33 +1524,33 @@ int DumpVTK::parse_fields(int narg, char **arg)
if (strcmp(arg[iarg],"id") == 0) {
pack_choice[ID] = &DumpVTK::pack_id;
vtype[ID] = INT;
vtype[ID] = Dump::INT;
name[ID] = arg[iarg];
} else if (strcmp(arg[iarg],"mol") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[MOL] = &DumpVTK::pack_molecule;
vtype[MOL] = INT;
vtype[MOL] = Dump::INT;
name[MOL] = arg[iarg];
} else if (strcmp(arg[iarg],"proc") == 0) {
pack_choice[PROC] = &DumpVTK::pack_proc;
vtype[PROC] = INT;
vtype[PROC] = Dump::INT;
name[PROC] = arg[iarg];
} else if (strcmp(arg[iarg],"procp1") == 0) {
pack_choice[PROCP1] = &DumpVTK::pack_procp1;
vtype[PROCP1] = INT;
vtype[PROCP1] = Dump::INT;
name[PROCP1] = arg[iarg];
} else if (strcmp(arg[iarg],"type") == 0) {
pack_choice[TYPE] = &DumpVTK::pack_type;
vtype[TYPE] = INT;
vtype[TYPE] = Dump::INT;
name[TYPE] =arg[iarg];
} else if (strcmp(arg[iarg],"element") == 0) {
pack_choice[ELEMENT] = &DumpVTK::pack_type;
vtype[ELEMENT] = STRING;
vtype[ELEMENT] = Dump::STRING;
name[ELEMENT] = arg[iarg];
} else if (strcmp(arg[iarg],"mass") == 0) {
pack_choice[MASS] = &DumpVTK::pack_mass;
vtype[MASS] = DOUBLE;
vtype[MASS] = Dump::DOUBLE;
name[MASS] = arg[iarg];
} else if (strcmp(arg[iarg],"x") == 0) {
@ -1563,181 +1562,181 @@ int DumpVTK::parse_fields(int narg, char **arg)
} else if (strcmp(arg[iarg],"xs") == 0) {
if (domain->triclinic) pack_choice[XS] = &DumpVTK::pack_xs_triclinic;
else pack_choice[XS] = &DumpVTK::pack_xs;
vtype[XS] = DOUBLE;
vtype[XS] = Dump::DOUBLE;
name[XS] = arg[iarg];
} else if (strcmp(arg[iarg],"ys") == 0) {
if (domain->triclinic) pack_choice[YS] = &DumpVTK::pack_ys_triclinic;
else pack_choice[YS] = &DumpVTK::pack_ys;
vtype[YS] = DOUBLE;
vtype[YS] = Dump::DOUBLE;
name[YS] = arg[iarg];
} else if (strcmp(arg[iarg],"zs") == 0) {
if (domain->triclinic) pack_choice[ZS] = &DumpVTK::pack_zs_triclinic;
else pack_choice[ZS] = &DumpVTK::pack_zs;
vtype[ZS] = DOUBLE;
vtype[ZS] = Dump::DOUBLE;
name[ZS] = arg[iarg];
} else if (strcmp(arg[iarg],"xu") == 0) {
if (domain->triclinic) pack_choice[XU] = &DumpVTK::pack_xu_triclinic;
else pack_choice[XU] = &DumpVTK::pack_xu;
vtype[XU] = DOUBLE;
vtype[XU] = Dump::DOUBLE;
name[XU] = arg[iarg];
} else if (strcmp(arg[iarg],"yu") == 0) {
if (domain->triclinic) pack_choice[YU] = &DumpVTK::pack_yu_triclinic;
else pack_choice[YU] = &DumpVTK::pack_yu;
vtype[YU] = DOUBLE;
vtype[YU] = Dump::DOUBLE;
name[YU] = arg[iarg];
} else if (strcmp(arg[iarg],"zu") == 0) {
if (domain->triclinic) pack_choice[ZU] = &DumpVTK::pack_zu_triclinic;
else pack_choice[ZU] = &DumpVTK::pack_zu;
vtype[ZU] = DOUBLE;
vtype[ZU] = Dump::DOUBLE;
name[ZU] = arg[iarg];
} else if (strcmp(arg[iarg],"xsu") == 0) {
if (domain->triclinic) pack_choice[XSU] = &DumpVTK::pack_xsu_triclinic;
else pack_choice[XSU] = &DumpVTK::pack_xsu;
vtype[XSU] = DOUBLE;
vtype[XSU] = Dump::DOUBLE;
name[XSU] = arg[iarg];
} else if (strcmp(arg[iarg],"ysu") == 0) {
if (domain->triclinic) pack_choice[YSU] = &DumpVTK::pack_ysu_triclinic;
else pack_choice[YSU] = &DumpVTK::pack_ysu;
vtype[YSU] = DOUBLE;
vtype[YSU] = Dump::DOUBLE;
name[YSU] = arg[iarg];
} else if (strcmp(arg[iarg],"zsu") == 0) {
if (domain->triclinic) pack_choice[ZSU] = &DumpVTK::pack_zsu_triclinic;
else pack_choice[ZSU] = &DumpVTK::pack_zsu;
vtype[ZSU] = DOUBLE;
vtype[ZSU] = Dump::DOUBLE;
name[ZSU] = arg[iarg];
} else if (strcmp(arg[iarg],"ix") == 0) {
pack_choice[IX] = &DumpVTK::pack_ix;
vtype[IX] = INT;
vtype[IX] = Dump::INT;
name[IX] = arg[iarg];
} else if (strcmp(arg[iarg],"iy") == 0) {
pack_choice[IY] = &DumpVTK::pack_iy;
vtype[IY] = INT;
vtype[IY] = Dump::INT;
name[IY] = arg[iarg];
} else if (strcmp(arg[iarg],"iz") == 0) {
pack_choice[IZ] = &DumpVTK::pack_iz;
vtype[IZ] = INT;
vtype[IZ] = Dump::INT;
name[IZ] = arg[iarg];
} else if (strcmp(arg[iarg],"vx") == 0) {
pack_choice[VX] = &DumpVTK::pack_vx;
vtype[VX] = DOUBLE;
vtype[VX] = Dump::DOUBLE;
name[VX] = arg[iarg];
} else if (strcmp(arg[iarg],"vy") == 0) {
pack_choice[VY] = &DumpVTK::pack_vy;
vtype[VY] = DOUBLE;
vtype[VY] = Dump::DOUBLE;
name[VY] = arg[iarg];
} else if (strcmp(arg[iarg],"vz") == 0) {
pack_choice[VZ] = &DumpVTK::pack_vz;
vtype[VZ] = DOUBLE;
vtype[VZ] = Dump::DOUBLE;
name[VZ] = arg[iarg];
} else if (strcmp(arg[iarg],"fx") == 0) {
pack_choice[FX] = &DumpVTK::pack_fx;
vtype[FX] = DOUBLE;
vtype[FX] = Dump::DOUBLE;
name[FX] = arg[iarg];
} else if (strcmp(arg[iarg],"fy") == 0) {
pack_choice[FY] = &DumpVTK::pack_fy;
vtype[FY] = DOUBLE;
vtype[FY] = Dump::DOUBLE;
name[FY] = arg[iarg];
} else if (strcmp(arg[iarg],"fz") == 0) {
pack_choice[FZ] = &DumpVTK::pack_fz;
vtype[FZ] = DOUBLE;
vtype[FZ] = Dump::DOUBLE;
name[FZ] = arg[iarg];
} else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[Q] = &DumpVTK::pack_q;
vtype[Q] = DOUBLE;
vtype[Q] = Dump::DOUBLE;
name[Q] = arg[iarg];
} else if (strcmp(arg[iarg],"mux") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[MUX] = &DumpVTK::pack_mux;
vtype[MUX] = DOUBLE;
vtype[MUX] = Dump::DOUBLE;
name[MUX] = arg[iarg];
} else if (strcmp(arg[iarg],"muy") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[MUY] = &DumpVTK::pack_muy;
vtype[MUY] = DOUBLE;
vtype[MUY] = Dump::DOUBLE;
name[MUY] = arg[iarg];
} else if (strcmp(arg[iarg],"muz") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[MUZ] = &DumpVTK::pack_muz;
vtype[MUZ] = DOUBLE;
vtype[MUZ] = Dump::DOUBLE;
name[MUZ] = arg[iarg];
} else if (strcmp(arg[iarg],"mu") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[MU] = &DumpVTK::pack_mu;
vtype[MU] = DOUBLE;
vtype[MU] = Dump::DOUBLE;
name[MU] = arg[iarg];
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[RADIUS] = &DumpVTK::pack_radius;
vtype[RADIUS] = DOUBLE;
vtype[RADIUS] = Dump::DOUBLE;
name[RADIUS] = arg[iarg];
} else if (strcmp(arg[iarg],"diameter") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[DIAMETER] = &DumpVTK::pack_diameter;
vtype[DIAMETER] = DOUBLE;
vtype[DIAMETER] = Dump::DOUBLE;
name[DIAMETER] = arg[iarg];
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[OMEGAX] = &DumpVTK::pack_omegax;
vtype[OMEGAX] = DOUBLE;
vtype[OMEGAX] = Dump::DOUBLE;
name[OMEGAX] = arg[iarg];
} else if (strcmp(arg[iarg],"omegay") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[OMEGAY] = &DumpVTK::pack_omegay;
vtype[OMEGAY] = DOUBLE;
vtype[OMEGAY] = Dump::DOUBLE;
name[OMEGAY] = arg[iarg];
} else if (strcmp(arg[iarg],"omegaz") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[OMEGAZ] = &DumpVTK::pack_omegaz;
vtype[OMEGAZ] = DOUBLE;
vtype[OMEGAZ] = Dump::DOUBLE;
name[OMEGAZ] = arg[iarg];
} else if (strcmp(arg[iarg],"angmomx") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[ANGMOMX] = &DumpVTK::pack_angmomx;
vtype[ANGMOMX] = DOUBLE;
vtype[ANGMOMX] = Dump::DOUBLE;
name[ANGMOMX] = arg[iarg];
} else if (strcmp(arg[iarg],"angmomy") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[ANGMOMY] = &DumpVTK::pack_angmomy;
vtype[ANGMOMY] = DOUBLE;
vtype[ANGMOMY] = Dump::DOUBLE;
name[ANGMOMY] = arg[iarg];
} else if (strcmp(arg[iarg],"angmomz") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[ANGMOMZ] = &DumpVTK::pack_angmomz;
vtype[ANGMOMZ] = DOUBLE;
vtype[ANGMOMZ] = Dump::DOUBLE;
name[ANGMOMZ] = arg[iarg];
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[TQX] = &DumpVTK::pack_tqx;
vtype[TQX] = DOUBLE;
vtype[TQX] = Dump::DOUBLE;
name[TQX] = arg[iarg];
} else if (strcmp(arg[iarg],"tqy") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[TQY] = &DumpVTK::pack_tqy;
vtype[TQY] = DOUBLE;
vtype[TQY] = Dump::DOUBLE;
name[TQY] = arg[iarg];
} else if (strcmp(arg[iarg],"tqz") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[TQZ] = &DumpVTK::pack_tqz;
vtype[TQZ] = DOUBLE;
vtype[TQZ] = Dump::DOUBLE;
name[TQZ] = arg[iarg];
// compute value = c_ID
@ -1745,7 +1744,7 @@ int DumpVTK::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"c_",2) == 0) {
pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_compute;
vtype[ATTRIBUTES+i] = DOUBLE;
vtype[ATTRIBUTES+i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1782,7 +1781,7 @@ int DumpVTK::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"f_",2) == 0) {
pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_fix;
vtype[ATTRIBUTES+i] = DOUBLE;
vtype[ATTRIBUTES+i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1816,7 +1815,7 @@ int DumpVTK::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"v_",2) == 0) {
pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_variable;
vtype[ATTRIBUTES+i] = DOUBLE;
vtype[ATTRIBUTES+i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1837,7 +1836,7 @@ int DumpVTK::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"d_",2) == 0) {
pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
vtype[ATTRIBUTES+i] = DOUBLE;
vtype[ATTRIBUTES+i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1860,7 +1859,7 @@ int DumpVTK::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"i_",2) == 0) {
pack_choice[ATTRIBUTES+i] = &DumpVTK::pack_custom;
vtype[ATTRIBUTES+i] = INT;
vtype[ATTRIBUTES+i] = Dump::INT;
int n = strlen(arg[iarg]);
char *suffix = new char[n];

1
src/dump.h
View File

@ -94,6 +94,7 @@ class Dump : protected Pointers {
char *format_int_user;
char *format_bigint_user;
char **format_column_user;
enum{INT,DOUBLE,STRING,BIGINT};
FILE *fp; // file to write dump to
int size_one; // # of quantities for one atom

34
src/dump_cfg.cpp
View File

@ -33,8 +33,6 @@
using namespace LAMMPS_NS;
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCustom
#define UNWRAPEXPAND 10.0
#define ONEFIELD 32
#define DELTA 1048576
@ -181,15 +179,15 @@ int DumpCFG::convert_string(int n, double *mybuf)
} else if (j == 1) {
offset += sprintf(&sbuf[offset],"%s \n",typenames[(int) mybuf[m]]);
} else if (j >= 2) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
offset +=
sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
offset +=
sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
offset +=
sprintf(&sbuf[offset],vformat[j],static_cast<bigint> (mybuf[m]));
}
@ -216,15 +214,15 @@ int DumpCFG::convert_string(int n, double *mybuf)
unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5;
offset += sprintf(&sbuf[offset],vformat[j],unwrap_coord);
} else if (j >= 5 ) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
offset +=
sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
offset +=
sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
offset +=
sprintf(&sbuf[offset],vformat[j],static_cast<bigint> (mybuf[m]));
}
@ -266,13 +264,13 @@ void DumpCFG::write_lines(int n, double *mybuf)
} else if (j == 1) {
fprintf(fp,"%s \n",typenames[(int) mybuf[m]]);
} else if (j >= 2) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
fprintf(fp,vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
fprintf(fp,vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
}
m++;
@ -292,13 +290,13 @@ void DumpCFG::write_lines(int n, double *mybuf)
unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5;
fprintf(fp,vformat[j],unwrap_coord);
} else if (j >= 5 ) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
fprintf(fp,vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
fprintf(fp,vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
}
m++;

133
src/dump_custom.cpp
View File

@ -45,7 +45,6 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
TQX,TQY,TQZ,
COMPUTE,FIX,VARIABLE,INAME,DNAME};
enum{LT,LE,GT,GE,EQ,NEQ,XOR};
enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG
#define INVOKED_PERATOM 8
#define ONEFIELD 32
@ -165,10 +164,10 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
format_default[0] = '\0';
for (int i = 0; i < size_one; i++) {
if (vtype[i] == INT) strcat(format_default,"%d ");
else if (vtype[i] == DOUBLE) strcat(format_default,"%g ");
else if (vtype[i] == STRING) strcat(format_default,"%s ");
else if (vtype[i] == BIGINT) strcat(format_default,BIGINT_FORMAT " ");
if (vtype[i] == Dump::INT) strcat(format_default,"%d ");
else if (vtype[i] == Dump::DOUBLE) strcat(format_default,"%g ");
else if (vtype[i] == Dump::STRING) strcat(format_default,"%s ");
else if (vtype[i] == Dump::BIGINT) strcat(format_default,BIGINT_FORMAT " ");
vformat[i] = NULL;
}
@ -288,13 +287,13 @@ void DumpCustom::init_style()
if (format_column_user[i]) {
vformat[i] = new char[strlen(format_column_user[i]) + 2];
strcpy(vformat[i],format_column_user[i]);
} else if (vtype[i] == INT && format_int_user) {
} else if (vtype[i] == Dump::INT && format_int_user) {
vformat[i] = new char[strlen(format_int_user) + 2];
strcpy(vformat[i],format_int_user);
} else if (vtype[i] == DOUBLE && format_float_user) {
} else if (vtype[i] == Dump::DOUBLE && format_float_user) {
vformat[i] = new char[strlen(format_float_user) + 2];
strcpy(vformat[i],format_float_user);
} else if (vtype[i] == BIGINT && format_bigint_user) {
} else if (vtype[i] == Dump::BIGINT && format_bigint_user) {
vformat[i] = new char[strlen(format_bigint_user) + 2];
strcpy(vformat[i],format_bigint_user);
} else {
@ -1088,13 +1087,13 @@ int DumpCustom::convert_string(int n, double *mybuf)
}
for (j = 0; j < size_one; j++) {
if (vtype[j] == INT)
if (vtype[j] == Dump::INT)
offset += sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE)
else if (vtype[j] == Dump::DOUBLE)
offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
else if (vtype[j] == Dump::STRING)
offset += sprintf(&sbuf[offset],vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
offset += sprintf(&sbuf[offset],vformat[j],
static_cast<bigint> (mybuf[m]));
m++;
@ -1137,11 +1136,11 @@ void DumpCustom::write_lines(int n, double *mybuf)
int m = 0;
for (i = 0; i < n; i++) {
for (j = 0; j < size_one; j++) {
if (vtype[j] == INT) fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == DOUBLE) fprintf(fp,vformat[j],mybuf[m]);
else if (vtype[j] == STRING)
if (vtype[j] == Dump::INT) fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]);
else if (vtype[j] == Dump::STRING)
fprintf(fp,vformat[j],typenames[(int) mybuf[m]]);
else if (vtype[j] == BIGINT)
else if (vtype[j] == Dump::BIGINT)
fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
m++;
}
@ -1161,192 +1160,192 @@ int DumpCustom::parse_fields(int narg, char **arg)
if (strcmp(arg[iarg],"id") == 0) {
pack_choice[i] = &DumpCustom::pack_id;
if (sizeof(tagint) == sizeof(smallint)) vtype[i] = INT;
else vtype[i] = BIGINT;
if (sizeof(tagint) == sizeof(smallint)) vtype[i] = Dump::INT;
else vtype[i] = Dump::BIGINT;
} else if (strcmp(arg[iarg],"mol") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_molecule;
if (sizeof(tagint) == sizeof(smallint)) vtype[i] = INT;
else vtype[i] = BIGINT;
if (sizeof(tagint) == sizeof(smallint)) vtype[i] = Dump::INT;
else vtype[i] = Dump::BIGINT;
} else if (strcmp(arg[iarg],"proc") == 0) {
pack_choice[i] = &DumpCustom::pack_proc;
vtype[i] = INT;
vtype[i] = Dump::INT;
} else if (strcmp(arg[iarg],"procp1") == 0) {
pack_choice[i] = &DumpCustom::pack_procp1;
vtype[i] = INT;
vtype[i] = Dump::INT;
} else if (strcmp(arg[iarg],"type") == 0) {
pack_choice[i] = &DumpCustom::pack_type;
vtype[i] = INT;
vtype[i] = Dump::INT;
} else if (strcmp(arg[iarg],"element") == 0) {
pack_choice[i] = &DumpCustom::pack_type;
vtype[i] = STRING;
vtype[i] = Dump::STRING;
} else if (strcmp(arg[iarg],"mass") == 0) {
pack_choice[i] = &DumpCustom::pack_mass;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"x") == 0) {
pack_choice[i] = &DumpCustom::pack_x;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"y") == 0) {
pack_choice[i] = &DumpCustom::pack_y;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"z") == 0) {
pack_choice[i] = &DumpCustom::pack_z;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"xs") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xs_triclinic;
else pack_choice[i] = &DumpCustom::pack_xs;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"ys") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ys_triclinic;
else pack_choice[i] = &DumpCustom::pack_ys;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"zs") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zs_triclinic;
else pack_choice[i] = &DumpCustom::pack_zs;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"xu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xu_triclinic;
else pack_choice[i] = &DumpCustom::pack_xu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"yu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_yu_triclinic;
else pack_choice[i] = &DumpCustom::pack_yu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"zu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zu_triclinic;
else pack_choice[i] = &DumpCustom::pack_zu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"xsu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_xsu_triclinic;
else pack_choice[i] = &DumpCustom::pack_xsu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"ysu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_ysu_triclinic;
else pack_choice[i] = &DumpCustom::pack_ysu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"zsu") == 0) {
if (domain->triclinic) pack_choice[i] = &DumpCustom::pack_zsu_triclinic;
else pack_choice[i] = &DumpCustom::pack_zsu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"ix") == 0) {
pack_choice[i] = &DumpCustom::pack_ix;
vtype[i] = INT;
vtype[i] = Dump::INT;
} else if (strcmp(arg[iarg],"iy") == 0) {
pack_choice[i] = &DumpCustom::pack_iy;
vtype[i] = INT;
vtype[i] = Dump::INT;
} else if (strcmp(arg[iarg],"iz") == 0) {
pack_choice[i] = &DumpCustom::pack_iz;
vtype[i] = INT;
vtype[i] = Dump::INT;
} else if (strcmp(arg[iarg],"vx") == 0) {
pack_choice[i] = &DumpCustom::pack_vx;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"vy") == 0) {
pack_choice[i] = &DumpCustom::pack_vy;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"vz") == 0) {
pack_choice[i] = &DumpCustom::pack_vz;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"fx") == 0) {
pack_choice[i] = &DumpCustom::pack_fx;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"fy") == 0) {
pack_choice[i] = &DumpCustom::pack_fy;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"fz") == 0) {
pack_choice[i] = &DumpCustom::pack_fz;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_q;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"mux") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_mux;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"muy") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muy;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"muz") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muz;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"mu") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_mu;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_radius;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"diameter") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_diameter;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_omegax;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"omegay") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_omegay;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"omegaz") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_omegaz;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"angmomx") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomx;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"angmomy") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomy;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"angmomz") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomz;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqx;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"tqy") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqy;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"tqz") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqz;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
// compute value = c_ID
// if no trailing [], then arg is set to 0, else arg is int between []
} else if (strncmp(arg[iarg],"c_",2) == 0) {
pack_choice[i] = &DumpCustom::pack_compute;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1382,7 +1381,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"f_",2) == 0) {
pack_choice[i] = &DumpCustom::pack_fix;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1415,7 +1414,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"v_",2) == 0) {
pack_choice[i] = &DumpCustom::pack_variable;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1435,7 +1434,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"d_",2) == 0) {
pack_choice[i] = &DumpCustom::pack_custom;
vtype[i] = DOUBLE;
vtype[i] = Dump::DOUBLE;
int n = strlen(arg[iarg]);
char *suffix = new char[n];
@ -1457,7 +1456,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strncmp(arg[iarg],"i_",2) == 0) {
pack_choice[i] = &DumpCustom::pack_custom;
vtype[i] = INT;
vtype[i] = Dump::INT;
int n = strlen(arg[iarg]);
char *suffix = new char[n];