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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9837 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-05-08 15:59:33 +00:00
parent f4714d9c41
commit 07071dccd9
14 changed files with 45 additions and 40 deletions
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11
src/atom_vec_ellipsoid.cpp
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@ -1285,7 +1285,7 @@ int AtomVecEllipsoid::pack_data_hybrid(int i, double *buf)
void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %d %g %g %g %g %d %d %d\n",
fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],(int) buf[i][2],
buf[i][3],buf[i][4],buf[i][5],buf[i][6],
(int) buf[i][7],(int) buf[i][8],(int) buf[i][9]);
@ -1297,7 +1297,7 @@ void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf)
int AtomVecEllipsoid::write_data_hybrid(FILE *fp, double *buf)
{
fprintf(fp," %d %g",(int) buf[0],buf[1]);
fprintf(fp," %d %-1.16e",(int) buf[0],buf[1]);
return 2;
}
@ -1338,7 +1338,7 @@ int AtomVecEllipsoid::pack_vel_hybrid(int i, double *buf)
void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf)
{
for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n",
fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6]);
}
@ -1349,7 +1349,7 @@ void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf)
int AtomVecEllipsoid::write_vel_hybrid(FILE *fp, double *buf)
{
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]);
fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3;
}
@ -1371,7 +1371,8 @@ bigint AtomVecEllipsoid::memory_usage()
if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax*comm->nthreads,3);
if (atom->memcheck("torque"))
bytes += memory->usage(torque,nmax*comm->nthreads,3);
if (atom->memcheck("ellipsoid")) bytes += memory->usage(ellipsoid,nmax);
bytes += nmax_bonus*sizeof(Bonus);