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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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168
src/dump_custom.cpp
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@ -53,7 +53,7 @@ enum{INT,DOUBLE,STRING};
DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg)
{
if (narg == 5) error->all("No dump custom arguments specified");
if (narg == 5) error->all(FLERR,"No dump custom arguments specified");
clearstep = 1;
@ -97,7 +97,7 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
ioptional = parse_fields(narg,arg);
if (ioptional < narg && strcmp(style,"image") != 0)
error->all("Invalid attribute in dump custom command");
error->all(FLERR,"Invalid attribute in dump custom command");
size_one = nfield = ioptional - 5;
// atom selection arrays
@ -250,23 +250,23 @@ void DumpCustom::init_style()
int icompute;
for (int i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all("Could not find dump custom compute ID");
if (icompute < 0) error->all(FLERR,"Could not find dump custom compute ID");
compute[i] = modify->compute[icompute];
}
int ifix;
for (int i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all("Could not find dump custom fix ID");
if (ifix < 0) error->all(FLERR,"Could not find dump custom fix ID");
fix[i] = modify->fix[ifix];
if (nevery % modify->fix[ifix]->peratom_freq)
error->all("Dump custom and fix not computed at compatible times");
error->all(FLERR,"Dump custom and fix not computed at compatible times");
}
int ivariable;
for (int i = 0; i < nvariable; i++) {
ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0) error->all("Could not find dump custom variable name");
if (ivariable < 0) error->all(FLERR,"Could not find dump custom variable name");
variable[i] = ivariable;
}
@ -274,7 +274,7 @@ void DumpCustom::init_style()
if (iregion >= 0) {
iregion = domain->find_region(idregion);
if (iregion == -1) error->all("Region ID for dump custom does not exist");
if (iregion == -1) error->all(FLERR,"Region ID for dump custom does not exist");
}
// open single file, one time only
@ -448,7 +448,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == MOL) {
if (!atom->molecule_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
int *molecule = atom->molecule;
for (i = 0; i < nlocal; i++) dchoose[i] = molecule[i];
ptr = dchoose;
@ -704,108 +704,108 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == Q) {
if (!atom->q_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = atom->q;
nstride = 1;
} else if (thresh_array[ithresh] == MUX) {
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][0];
nstride = 4;
} else if (thresh_array[ithresh] == MUY) {
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][1];
nstride = 4;
} else if (thresh_array[ithresh] == MUZ) {
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][2];
nstride = 4;
} else if (thresh_array[ithresh] == MU) {
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][3];
nstride = 4;
} else if (thresh_array[ithresh] == RADIUS) {
if (!atom->radius_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = atom->radius;
nstride = 1;
} else if (thresh_array[ithresh] == DIAMETER) {
if (!atom->radius_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
double *radius = atom->radius;
for (i = 0; i < nlocal; i++) dchoose[i] = 2.0*radius[i];
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == OMEGAX) {
if (!atom->omega_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->omega[0][0];
nstride = 3;
} else if (thresh_array[ithresh] == OMEGAY) {
if (!atom->omega_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->omega[0][1];
nstride = 3;
} else if (thresh_array[ithresh] == OMEGAZ) {
if (!atom->omega_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->omega[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == ANGMOMX) {
if (!atom->angmom_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->angmom[0][0];
nstride = 3;
} else if (thresh_array[ithresh] == ANGMOMY) {
if (!atom->angmom_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->angmom[0][1];
nstride = 3;
} else if (thresh_array[ithresh] == ANGMOMZ) {
if (!atom->angmom_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->angmom[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == TQX) {
if (!atom->torque_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->torque[0][0];
nstride = 3;
} else if (thresh_array[ithresh] == TQY) {
if (!atom->torque_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->torque[0][1];
nstride = 3;
} else if (thresh_array[ithresh] == TQZ) {
if (!atom->torque_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = &atom->torque[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == SPIN) {
if (!atom->spin_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
int *spin = atom->spin;
for (i = 0; i < nlocal; i++) dchoose[i] = spin[i];
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == ERADIUS) {
if (!atom->eradius_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = atom->eradius;
nstride = 1;
} else if (thresh_array[ithresh] == ERVEL) {
if (!atom->ervel_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = atom->ervel;
nstride = 1;
} else if (thresh_array[ithresh] == ERFORCE) {
if (!atom->erforce_flag)
error->all("Threshhold for an atom property that isn't allocated");
error->all(FLERR,"Threshhold for an atom property that isn't allocated");
ptr = atom->erforce;
nstride = 1;
@ -934,7 +934,7 @@ int DumpCustom::parse_fields(int narg, char **arg)
vtype[i] = INT;
} else if (strcmp(arg[iarg],"mol") == 0) {
if (!atom->molecule_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_molecule;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"type") == 0) {
@ -1023,104 +1023,104 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_q;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"mux") == 0) {
if (!atom->mu_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_mux;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"muy") == 0) {
if (!atom->mu_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"muz") == 0) {
if (!atom->mu_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"mu") == 0) {
if (!atom->mu_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_mu;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_radius;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"diameter") == 0) {
if (!atom->radius_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_diameter;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_omegax;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"omegay") == 0) {
if (!atom->omega_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_omegay;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"omegaz") == 0) {
if (!atom->omega_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_omegaz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"angmomx") == 0) {
if (!atom->angmom_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomx;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"angmomy") == 0) {
if (!atom->angmom_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"angmomz") == 0) {
if (!atom->angmom_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqx;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqy") == 0) {
if (!atom->torque_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqy;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqz") == 0) {
if (!atom->torque_flag)
error->all("Dumping an atom property that isn't allocated");
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"spin") == 0) {
if (!atom->spin_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all(FLERR,"Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_spin;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"eradius") == 0) {
if (!atom->eradius_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all(FLERR,"Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_eradius;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"ervel") == 0) {
if (!atom->ervel_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all(FLERR,"Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_ervel;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"erforce") == 0) {
if (!atom->erforce_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all(FLERR,"Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_erforce;
vtype[i] = DOUBLE;
@ -1138,22 +1138,22 @@ int DumpCustom::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid attribute in dump custom command");
error->all(FLERR,"Invalid attribute in dump custom command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
n = modify->find_compute(suffix);
if (n < 0) error->all("Could not find dump custom compute ID");
if (n < 0) error->all(FLERR,"Could not find dump custom compute ID");
if (modify->compute[n]->peratom_flag == 0)
error->all("Dump custom compute does not compute per-atom info");
error->all(FLERR,"Dump custom compute does not compute per-atom info");
if (argindex[i] == 0 && modify->compute[n]->size_peratom_cols > 0)
error->all("Dump custom compute does not calculate per-atom vector");
error->all(FLERR,"Dump custom compute does not calculate per-atom vector");
if (argindex[i] > 0 && modify->compute[n]->size_peratom_cols == 0)
error->all("Dump custom compute does not calculate per-atom array");
error->all(FLERR,"Dump custom compute does not calculate per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->compute[n]->size_peratom_cols)
error->all("Dump custom compute vector is accessed out-of-range");
error->all(FLERR,"Dump custom compute vector is accessed out-of-range");
field2index[i] = add_compute(suffix);
delete [] suffix;
@ -1172,22 +1172,22 @@ int DumpCustom::parse_fields(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid attribute in dump custom command");
error->all(FLERR,"Invalid attribute in dump custom command");
argindex[i] = atoi(ptr+1);
*ptr = '\0';
} else argindex[i] = 0;
n = modify->find_fix(suffix);
if (n < 0) error->all("Could not find dump custom fix ID");
if (n < 0) error->all(FLERR,"Could not find dump custom fix ID");
if (modify->fix[n]->peratom_flag == 0)
error->all("Dump custom fix does not compute per-atom info");
error->all(FLERR,"Dump custom fix does not compute per-atom info");
if (argindex[i] == 0 && modify->fix[n]->size_peratom_cols > 0)
error->all("Dump custom fix does not compute per-atom vector");
error->all(FLERR,"Dump custom fix does not compute per-atom vector");
if (argindex[i] > 0 && modify->fix[n]->size_peratom_cols == 0)
error->all("Dump custom fix does not compute per-atom array");
error->all(FLERR,"Dump custom fix does not compute per-atom array");
if (argindex[i] > 0 &&
argindex[i] > modify->fix[n]->size_peratom_cols)
error->all("Dump custom fix vector is accessed out-of-range");
error->all(FLERR,"Dump custom fix vector is accessed out-of-range");
field2index[i] = add_fix(suffix);
delete [] suffix;
@ -1205,9 +1205,9 @@ int DumpCustom::parse_fields(int narg, char **arg)
argindex[i] = 0;
n = input->variable->find(suffix);
if (n < 0) error->all("Could not find dump custom variable name");
if (n < 0) error->all(FLERR,"Could not find dump custom variable name");
if (input->variable->atomstyle(n) == 0)
error->all("Dump custom variable is not atom-style variable");
error->all(FLERR,"Dump custom variable is not atom-style variable");
field2index[i] = add_variable(suffix);
delete [] suffix;
@ -1302,11 +1302,11 @@ int DumpCustom::add_variable(char *id)
int DumpCustom::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"region") == 0) {
if (narg < 2) error->all("Illegal dump_modify command");
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (strcmp(arg[1],"none") == 0) iregion = -1;
else {
iregion = domain->find_region(arg[1]);
if (iregion == -1) error->all("Dump_modify region ID does not exist");
if (iregion == -1) error->all(FLERR,"Dump_modify region ID does not exist");
int n = strlen(arg[1]) + 1;
idregion = new char[n];
strcpy(idregion,arg[1]);
@ -1315,7 +1315,7 @@ int DumpCustom::modify_param(int narg, char **arg)
} else if (strcmp(arg[0],"element") == 0) {
if (narg < ntypes+1)
error->all("Dump modify element names do not match atom types");
error->all(FLERR,"Dump modify element names do not match atom types");
if (typenames) {
for (int i = 1; i <= ntypes; i++) delete [] typenames[i];
@ -1332,7 +1332,7 @@ int DumpCustom::modify_param(int narg, char **arg)
return ntypes+1;
} else if (strcmp(arg[0],"thresh") == 0) {
if (narg < 2) error->all("Illegal dump_modify command");
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (strcmp(arg[1],"none") == 0) {
if (nthresh) {
memory->destroy(thresh_array);
@ -1346,7 +1346,7 @@ int DumpCustom::modify_param(int narg, char **arg)
return 2;
}
if (narg < 4) error->all("Illegal dump_modify command");
if (narg < 4) error->all(FLERR,"Illegal dump_modify command");
// grow threshhold arrays
@ -1453,25 +1453,25 @@ int DumpCustom::modify_param(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid attribute in dump modify command");
error->all(FLERR,"Invalid attribute in dump modify command");
argindex[nfield+nthresh] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nfield+nthresh] = 0;
n = modify->find_compute(suffix);
if (n < 0) error->all("Could not find dump modify compute ID");
if (n < 0) error->all(FLERR,"Could not find dump modify compute ID");
if (modify->compute[n]->peratom_flag == 0)
error->all("Dump modify compute ID does not compute per-atom info");
error->all(FLERR,"Dump modify compute ID does not compute per-atom info");
if (argindex[nfield+nthresh] == 0 &&
modify->compute[n]->size_peratom_cols > 0)
error->all("Dump modify compute ID does not compute per-atom vector");
error->all(FLERR,"Dump modify compute ID does not compute per-atom vector");
if (argindex[nfield+nthresh] > 0 &&
modify->compute[n]->size_peratom_cols == 0)
error->all("Dump modify compute ID does not compute per-atom array");
error->all(FLERR,"Dump modify compute ID does not compute per-atom array");
if (argindex[nfield+nthresh] > 0 &&
argindex[nfield+nthresh] > modify->compute[n]->size_peratom_cols)
error->all("Dump modify compute ID vector is not large enough");
error->all(FLERR,"Dump modify compute ID vector is not large enough");
field2index[nfield+nthresh] = add_compute(suffix);
delete [] suffix;
@ -1491,25 +1491,25 @@ int DumpCustom::modify_param(int narg, char **arg)
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all("Invalid attribute in dump modify command");
error->all(FLERR,"Invalid attribute in dump modify command");
argindex[nfield+nthresh] = atoi(ptr+1);
*ptr = '\0';
} else argindex[nfield+nthresh] = 0;
n = modify->find_fix(suffix);
if (n < 0) error->all("Could not find dump modify fix ID");
if (n < 0) error->all(FLERR,"Could not find dump modify fix ID");
if (modify->fix[n]->peratom_flag == 0)
error->all("Dump modify fix ID does not compute per-atom info");
error->all(FLERR,"Dump modify fix ID does not compute per-atom info");
if (argindex[nfield+nthresh] == 0 &&
modify->fix[n]->size_peratom_cols > 0)
error->all("Dump modify fix ID does not compute per-atom vector");
error->all(FLERR,"Dump modify fix ID does not compute per-atom vector");
if (argindex[nfield+nthresh] > 0 &&
modify->fix[n]->size_peratom_cols == 0)
error->all("Dump modify fix ID does not compute per-atom array");
error->all(FLERR,"Dump modify fix ID does not compute per-atom array");
if (argindex[nfield+nthresh] > 0 &&
argindex[nfield+nthresh] > modify->fix[n]->size_peratom_cols)
error->all("Dump modify fix ID vector is not large enough");
error->all(FLERR,"Dump modify fix ID vector is not large enough");
field2index[nfield+nthresh] = add_fix(suffix);
delete [] suffix;
@ -1528,14 +1528,14 @@ int DumpCustom::modify_param(int narg, char **arg)
argindex[nfield+nthresh] = 0;
n = input->variable->find(suffix);
if (n < 0) error->all("Could not find dump modify variable name");
if (n < 0) error->all(FLERR,"Could not find dump modify variable name");
if (input->variable->atomstyle(n) == 0)
error->all("Dump modify variable is not atom-style variable");
error->all(FLERR,"Dump modify variable is not atom-style variable");
field2index[nfield+nthresh] = add_variable(suffix);
delete [] suffix;
} else error->all("Invalid dump_modify threshhold operator");
} else error->all(FLERR,"Invalid dump_modify threshhold operator");
// set operation type of threshhold
@ -1545,7 +1545,7 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[2],">=") == 0) thresh_op[nthresh] = GE;
else if (strcmp(arg[2],"==") == 0) thresh_op[nthresh] = EQ;
else if (strcmp(arg[2],"!=") == 0) thresh_op[nthresh] = NEQ;
else error->all("Invalid dump_modify threshhold operator");
else error->all(FLERR,"Invalid dump_modify threshhold operator");
// set threshhold value