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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5932 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-04-13 21:40:14 +00:00
parent e45fbd89d1
commit 819524ebd6
71 changed files with 1167 additions and 2718 deletions
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117
src/dump_custom.cpp
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@ -35,11 +35,12 @@ using namespace LAMMPS_NS;
// same list 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,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
COMPUTE,FIX,VARIABLE};
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,MU,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
SHAPEX,SHAPEY,SHAPEZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE};
@ -610,17 +611,22 @@ int DumpCustom::count()
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][0];
nstride = 3;
nstride = 4;
} else if (thresh_array[ithresh] == MUY) {
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][1];
nstride = 3;
nstride = 4;
} else if (thresh_array[ithresh] == MUZ) {
if (!atom->mu_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->mu[0][2];
nstride = 3;
nstride = 4;
} else if (thresh_array[ithresh] == MU) {
if (!atom->mu_flag)
error->all("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)
@ -658,6 +664,21 @@ int DumpCustom::count()
ptr = &atom->angmom[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == SHAPEX) {
if (!atom->shape_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->shape[0][0];
nstride = 3;
} else if (thresh_array[ithresh] == SHAPEY) {
if (!atom->shape_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->shape[0][1];
nstride = 3;
} else if (thresh_array[ithresh] == SHAPEZ) {
if (!atom->shape_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = &atom->shape[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == QUATW) {
if (!atom->quat_flag)
error->all("Threshhold for an atom property that isn't allocated");
@ -944,6 +965,11 @@ void DumpCustom::parse_fields(int narg, char **arg)
error->all("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");
pack_choice[i] = &DumpCustom::pack_mu;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
@ -981,6 +1007,21 @@ void DumpCustom::parse_fields(int narg, char **arg)
pack_choice[i] = &DumpCustom::pack_angmomz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"shapex") == 0) {
if (!atom->shape_flag)
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_shapex;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"shapey") == 0) {
if (!atom->shape_flag)
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_shapey;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"shapez") == 0) {
if (!atom->shape_flag)
error->all("Dumping an atom property that isn't allocated");
pack_choice[i] = &DumpCustom::pack_shapez;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (!atom->quat_flag)
error->all("Dumping an atom property that isn't allocated");
@ -1300,6 +1341,7 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[1],"mux") == 0) thresh_array[nthresh] = MUX;
else if (strcmp(arg[1],"muy") == 0) thresh_array[nthresh] = MUY;
else if (strcmp(arg[1],"muz") == 0) thresh_array[nthresh] = MUZ;
else if (strcmp(arg[1],"mu") == 0) thresh_array[nthresh] = MU;
else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS;
else if (strcmp(arg[1],"omegax") == 0) thresh_array[nthresh] = OMEGAX;
@ -1309,6 +1351,9 @@ int DumpCustom::modify_param(int narg, char **arg)
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],"shapex") == 0) thresh_array[nthresh] = SHAPEX;
else if (strcmp(arg[1],"shapey") == 0) thresh_array[nthresh] = SHAPEY;
else if (strcmp(arg[1],"shapez") == 0) thresh_array[nthresh] = SHAPEZ;
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;
@ -2039,6 +2084,20 @@ void DumpCustom::pack_muz(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_mu(int n)
{
double **mu = atom->mu;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = mu[i][3];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_radius(int n)
{
double *radius = atom->radius;
@ -2137,6 +2196,48 @@ void DumpCustom::pack_angmomz(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_shapex(int n)
{
double **shape = atom->shape;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = shape[i][0];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_shapey(int n)
{
double **shape = atom->shape;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = shape[i][1];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_shapez(int n)
{
double **shape = atom->shape;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = shape[i][2];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_quatw(int n)
{
double **quat = atom->quat;