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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-02-17 15:56:48 +00:00
parent b7e4a33bab
commit e4ea9c0658
12 changed files with 79 additions and 49 deletions
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49
src/dump_custom.cpp
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@ -451,7 +451,7 @@ int DumpCustom::count()
choose[i] = 0;
}
// un-choose if any threshhold criterion isn't met
// un-choose if any threshold criterion isn't met
if (nthresh) {
double *ptr;
@ -471,7 +471,7 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == MOL) {
if (!atom->molecule_flag)
error->all(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold for an atom property that isn't allocated");
tagint *molecule = atom->molecule;
for (i = 0; i < nlocal; i++) dchoose[i] = molecule[i];
ptr = dchoose;
@ -740,44 +740,44 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == Q) {
if (!atom->q_flag)
error->all(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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;
@ -785,55 +785,55 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == OMEGAX) {
if (!atom->omega_flag)
error->all(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold 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(FLERR,
"Threshhold for an atom property that isn't allocated");
"Threshold for an atom property that isn't allocated");
ptr = &atom->torque[0][2];
nstride = 3;
@ -881,7 +881,7 @@ int DumpCustom::count()
nstride = 1;
}
// unselect atoms that don't meet threshhold criterion
// unselect atoms that don't meet threshold criterion
value = thresh_value[ithresh];
@ -1459,6 +1459,7 @@ int DumpCustom::modify_param(int narg, char **arg)
iregion = domain->find_region(arg[1]);
if (iregion == -1)
error->all(FLERR,"Dump_modify region ID does not exist");
delete [] idregion;
int n = strlen(arg[1]) + 1;
idregion = new char[n];
strcpy(idregion,arg[1]);
@ -1502,13 +1503,13 @@ int DumpCustom::modify_param(int narg, char **arg)
if (narg < 4) error->all(FLERR,"Illegal dump_modify command");
// grow threshhold arrays
// grow threshold arrays
memory->grow(thresh_array,nthresh+1,"dump:thresh_array");
memory->grow(thresh_op,(nthresh+1),"dump:thresh_op");
memory->grow(thresh_value,(nthresh+1),"dump:thresh_value");
// set attribute type of threshhold
// set attribute type of threshold
// customize by adding to if statement
if (strcmp(arg[1],"id") == 0) thresh_array[nthresh] = ID;
@ -1733,7 +1734,7 @@ int DumpCustom::modify_param(int narg, char **arg)
} else error->all(FLERR,"Invalid dump_modify threshhold operator");
// set operation type of threshhold
// set operation type of threshold
if (strcmp(arg[2],"<") == 0) thresh_op[nthresh] = LT;
else if (strcmp(arg[2],"<=") == 0) thresh_op[nthresh] = LE;
@ -1741,9 +1742,9 @@ 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(FLERR,"Invalid dump_modify threshhold operator");
else error->all(FLERR,"Invalid dump_modify threshold operator");
// set threshhold value
// set threshold value
thresh_value[nthresh] = force->numeric(FLERR,arg[3]);