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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1777 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-04-28 23:56:09 +00:00
parent b39a2e7bef
commit 1ce4be991a
2 changed files with 101 additions and 4 deletions
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101
src/dump_custom.cpp
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@ -33,10 +33,10 @@ using namespace LAMMPS_NS;
// customize by adding keyword to 1st enum
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,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,
COMPUTE,FIX,VARIABLE};
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE};
@ -442,6 +442,18 @@ int DumpCustom::count()
} else if (thresh_array[ithresh] == MUZ) {
ptr = &atom->mu[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == RADIUS) {
ptr = atom->radius;
nstride = 1;
} else if (thresh_array[ithresh] == OMEGAX) {
ptr = &atom->omega[0][0];
nstride = 3;
} else if (thresh_array[ithresh] == OMEGAY) {
ptr = &atom->omega[0][1];
nstride = 3;
} else if (thresh_array[ithresh] == OMEGAZ) {
ptr = &atom->omega[0][2];
nstride = 3;
} else if (thresh_array[ithresh] == QUATW) {
ptr = &atom->quat[0][0];
nstride = 4;
@ -683,6 +695,27 @@ void DumpCustom::parse_fields(int narg, char **arg)
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");
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");
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");
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");
pack_choice[i] = &DumpCustom::pack_omegaz;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"quatw") == 0) {
if (!atom->quat_flag)
error->all("Dumping an atom quantity that isn't allocated");
@ -967,6 +1000,10 @@ 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],"radius") == 0) thresh_array[nthresh] = RADIUS;
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],"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;
@ -1562,6 +1599,62 @@ void DumpCustom::pack_muz(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_radius(int n)
{
double *radius = atom->radius;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = radius[i];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_omegax(int n)
{
double **omega = atom->omega;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = omega[i][0];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_omegay(int n)
{
double **omega = atom->omega;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = omega[i][1];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_omegaz(int n)
{
double **omega = atom->omega;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = omega[i][2];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_quatw(int n)
{
double **quat = atom->quat;