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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2660 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-03-17 16:11:32 +00:00
parent 76840d9568
commit b2ca506947
1 changed files with 34 additions and 1 deletions
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35
src/fix_ave_atom.cpp
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@ -15,6 +15,7 @@
#include "string.h" #include "string.h"
#include "fix_ave_atom.h" #include "fix_ave_atom.h"
#include "atom.h" #include "atom.h"
#include "domain.h"
#include "update.h" #include "update.h"
#include "modify.h" #include "modify.h"
#include "compute.h" #include "compute.h"
@ -25,7 +26,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
enum{X,V,F,COMPUTE,FIX,VARIABLE}; enum{X,XU,V,F,COMPUTE,FIX,VARIABLE};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM}; enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -63,6 +64,16 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
which[nvalues] = X; which[nvalues] = X;
argindex[nvalues++] = 2; argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"xu") == 0) {
which[nvalues] = XU;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"yu") == 0) {
which[nvalues] = XU;
argindex[nvalues++] = 1;
} else if (strcmp(arg[iarg],"zu") == 0) {
which[nvalues] = XU;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"vx") == 0) { } else if (strcmp(arg[iarg],"vx") == 0) {
which[nvalues] = V; which[nvalues] = V;
argindex[nvalues++] = 0; argindex[nvalues++] = 0;
@ -297,10 +308,32 @@ void FixAveAtom::end_of_step()
double **x = atom->x; double **x = atom->x;
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) vector[i][m] += x[i][j]; if (mask[i] & groupbit) vector[i][m] += x[i][j];
} else if (which[m] == XU) {
double **x = atom->x;
int *image = atom->image;
if (j == 0) {
double xprd = domain->xprd;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
vector[i][m] += x[i][0] + ((image[i] & 1023) - 512) * xprd;
} else if (j == 1) {
double yprd = domain->yprd;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
vector[i][m] += x[i][1] + ((image[i] >> 10 & 1023) - 512) * yprd;
} else {
double zprd = domain->zprd;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
vector[i][m] += x[i][2] + ((image[i] >> 20) - 512) * zprd;
}
} else if (which[m] == V) { } else if (which[m] == V) {
double **v = atom->v; double **v = atom->v;
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) vector[i][m] += v[i][j]; if (mask[i] & groupbit) vector[i][m] += v[i][j];
} else if (which[m] == F) { } else if (which[m] == F) {
double **f = atom->f; double **f = atom->f;
for (i = 0; i < nlocal; i++) for (i = 0; i < nlocal; i++)