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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3544 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-16 16:56:56 +00:00
parent 493bf46dfd
commit 2472cdc89d
5 changed files with 1164 additions and 43 deletions
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81
src/dump_custom.cpp
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@ -30,7 +30,8 @@
using namespace LAMMPS_NS;
// customize by adding keyword to 1st enum
// customize by adding keyword
// same as in compute_property.cpp, also customize that command
enum{ID,MOL,TYPE,MASS,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
@ -392,7 +393,7 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == MOL) {
if (!atom->molecule_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("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;
@ -577,92 +578,92 @@ int DumpCustom::count()
nstride = 3;
} else if (thresh_array[ithresh] == Q) {
if (!atom->q_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][0];
nstride = 3;
} else if (thresh_array[ithresh] == MUY) {
if (!atom->mu_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][1];
nstride = 3;
} else if (thresh_array[ithresh] == MUZ) {
if (!atom->mu_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == RADIUS) {
if (!atom->radius_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = atom->radius;
nstride = 1;
} else if (thresh_array[ithresh] == OMEGAX) {
if (!atom->omega_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->angmom[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == QUATW) {
if (!atom->quat_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->quat[0][0];
nstride = 4;
} else if (thresh_array[ithresh] == QUATI) {
if (!atom->quat_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->quat[0][1];
nstride = 4;
} else if (thresh_array[ithresh] == QUATJ) {
if (!atom->quat_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->quat[0][2];
nstride = 4;
} else if (thresh_array[ithresh] == QUATK) {
if (!atom->quat_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->quat[0][3];
nstride = 4;
} else if (thresh_array[ithresh] == TQX) {
if (!atom->torque_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->torque[0][2];
nstride = 3;
@ -795,7 +796,7 @@ void 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 quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_molecule;
vtype[i] = INT;
} else if (strcmp(arg[iarg],"type") == 0) {
@ -869,94 +870,94 @@ void DumpCustom::parse_fields(int narg, char **arg)
} else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_muz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_radius;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_angmomz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quatw;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quati") == 0) {
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quati;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatj") == 0) {
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quatj;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatk") == 0) {
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_quatk;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all("Dumping an atom quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("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 quantity that isn't allocated");
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_tqz;
vtype[i] = DOUBLE;
@ -1458,7 +1459,7 @@ void DumpCustom::pack_variable(int n)
/* ----------------------------------------------------------------------
one method for every keyword dump custom can output
the atom quantity is packed into buf starting at n with stride size_one
the atom property is packed into buf starting at n with stride size_one
customize a new keyword by adding a method
------------------------------------------------------------------------- */