ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@504 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-04-20 19:03:20 +00:00
parent 7e1e28af0e
commit 467e7efbd6
5 changed files with 171 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

48
src/group.cpp
View File

@ -20,6 +20,7 @@
#include "domain.h"
#include "atom.h"
#include "atom_vec_hybrid.h"
#include "force.h"
#include "region.h"
#include "memory.h"
#include "error.h"
@ -467,19 +468,19 @@ double Group::mass(int igroup)
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
double m = 0.0;
double one = 0.0;
if (mass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) m += mass[type[i]];
if (mask[i] & groupbit) one += mass[type[i]];
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) m += rmass[i];
if (mask[i] & groupbit) one += rmass[i];
}
double mall;
MPI_Allreduce(&m,&mall,1,MPI_DOUBLE,MPI_SUM,world);
return mall;
double all;
MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
return all;
}
/* ----------------------------------------------------------------------
@ -671,6 +672,41 @@ void Group::fcm(int igroup, double *cm)
MPI_Allreduce(flocal,cm,3,MPI_DOUBLE,MPI_SUM,world);
}
/* ----------------------------------------------------------------------
compute the total kinetic energy of group and return it
------------------------------------------------------------------------- */
double Group::ke(int igroup)
{
int groupbit = bitmask[igroup];
double **v = atom->v;
int *mask = atom->mask;
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
double one = 0.0;
if (mass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
mass[type[i]];
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
rmass[i];
}
double all;
MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
all *= 0.5 * force->mvv2e;
return all;
}
/* ----------------------------------------------------------------------
compute the radius-of-gyration of group around center-of-mass cm
must unwrap atoms to compute Rg correctly