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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1917 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-06-24 17:25:43 +00:00
parent ed38dd0cf4
commit 23e6b98207
2 changed files with 111 additions and 1 deletions
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109
src/dump_custom.cpp
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@ -34,7 +34,7 @@ using namespace LAMMPS_NS;
enum{TAG,MOL,TYPE,X,Y,Z,XS,YS,ZS,XU,YU,ZU,IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,
Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
@ -328,6 +328,8 @@ int DumpCustom::count()
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == MOL) {
if (!atom->molecule_flag)
error->all("Threshhold for an atom quantity that isn't allocated");
int *molecule = atom->molecule;
for (i = 0; i < nlocal; i++) dchoose[i] = molecule[i];
ptr = dchoose;
@ -431,48 +433,93 @@ int DumpCustom::count()
ptr = &atom->f[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == Q) {
if (!atom->q_flag)
error->all("Threshhold for an atom quantity 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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
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");
ptr = &atom->torque[0][2];
nstride = 3;
@ -715,6 +762,21 @@ void DumpCustom::parse_fields(int narg, char **arg)
error->all("Dumping an atom quantity 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");
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");
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");
pack_choice[i] = &DumpCustom::pack_angmomz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (!atom->quat_flag)
@ -1004,6 +1066,9 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[1],"omegax") == 0) thresh_array[nthresh] = OMEGAX;
else if (strcmp(arg[1],"omegay") == 0) thresh_array[nthresh] = OMEGAY;
else if (strcmp(arg[1],"omegaz") == 0) thresh_array[nthresh] = OMEGAZ;
else if (strcmp(arg[1],"angmomx") == 0) thresh_array[nthresh] = ANGMOMX;
else if (strcmp(arg[1],"angmomy") == 0) thresh_array[nthresh] = ANGMOMY;
else if (strcmp(arg[1],"angmomz") == 0) thresh_array[nthresh] = ANGMOMZ;
else if (strcmp(arg[1],"quatw") == 0) thresh_array[nthresh] = QUATW;
else if (strcmp(arg[1],"quati") == 0) thresh_array[nthresh] = QUATI;
else if (strcmp(arg[1],"quatj") == 0) thresh_array[nthresh] = QUATJ;
@ -1655,6 +1720,48 @@ void DumpCustom::pack_omegaz(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_angmomx(int n)
{
double **angmom = atom->angmom;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = angmom[i][0];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_angmomy(int n)
{
double **angmom = atom->angmom;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = angmom[i][1];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_angmomz(int n)
{
double **angmom = atom->angmom;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = angmom[i][2];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_quatw(int n)
{
double **quat = atom->quat;