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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7403 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-01-04 23:23:41 +00:00
parent 4454d6f4e6
commit d733ea3398
3 changed files with 52 additions and 30 deletions
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71
src/dump_custom.cpp
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@ -266,7 +266,8 @@ void DumpCustom::init_style()
int ivariable;
for (int i = 0; i < nvariable; i++) {
ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0) error->all(FLERR,"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 +275,8 @@ void DumpCustom::init_style()
if (iregion >= 0) {
iregion = domain->find_region(idregion);
if (iregion == -1) error->all(FLERR,"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 +450,8 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == MOL) {
if (!atom->molecule_flag)
error->all(FLERR,"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 +707,128 @@ 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");
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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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(FLERR,"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;
@ -1642,8 +1665,6 @@ void DumpCustom::pack_variable(int n)
customize a new attribute by adding a method
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_id(int n)
{
int *tag = atom->tag;