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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1602 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-17 20:49:18 +00:00
parent 85d81c4207
commit d4f14ea20b
7 changed files with 71 additions and 33 deletions
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61
src/fix_ave_force.cpp
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@ -98,33 +98,33 @@ void FixAveForce::post_force(int vflag)
int *mask = atom->mask;
int nlocal = atom->nlocal;
double sum[3];
sum[0] = sum[1] = sum[2] = 0.0;
double foriginal[3];
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
sum[0] += f[i][0];
sum[1] += f[i][1];
sum[2] += f[i][2];
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
}
// average the force on participating atoms
// add in requested amount
double sumall[3];
MPI_Allreduce(sum,sumall,3,MPI_DOUBLE,MPI_SUM,world);
sumall[0] = sumall[0]/ncount + xvalue;
sumall[1] = sumall[1]/ncount + yvalue;
sumall[2] = sumall[2]/ncount + zvalue;
MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
double fave[3];
fave[0] = foriginal_all[0]/ncount + xvalue;
fave[1] = foriginal_all[1]/ncount + yvalue;
fave[2] = foriginal_all[2]/ncount + zvalue;
// set force of all participating atoms to same value
// only for active dimensions
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xflag) f[i][0] = sumall[0];
if (yflag) f[i][1] = sumall[1];
if (zflag) f[i][2] = sumall[2];
if (xflag) f[i][0] = fave[0];
if (yflag) f[i][1] = fave[1];
if (zflag) f[i][2] = fave[2];
}
}
@ -141,27 +141,27 @@ void FixAveForce::post_force_respa(int vflag, int ilevel, int iloop)
int *mask = atom->mask;
int nlocal = atom->nlocal;
double sum[3];
sum[0] = sum[1] = sum[2] = 0.0;
double foriginal[3];
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
sum[0] += f[i][0];
sum[1] += f[i][1];
sum[2] += f[i][2];
foriginal[0] += f[i][0];
foriginal[1] += f[i][1];
foriginal[2] += f[i][2];
}
double sumall[3];
MPI_Allreduce(sum,sumall,3,MPI_DOUBLE,MPI_SUM,world);
sumall[0] = sumall[0]/ncount;
sumall[1] = sumall[1]/ncount;
sumall[2] = sumall[2]/ncount;
MPI_Allreduce(foriginal,foriginal_all,3,MPI_DOUBLE,MPI_SUM,world);
double fave[3];
fave[0] = foriginal_all[0]/ncount;
fave[1] = foriginal_all[1]/ncount;
fave[2] = foriginal_all[2]/ncount;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (xflag) f[i][0] = sumall[0];
if (yflag) f[i][1] = sumall[1];
if (zflag) f[i][2] = sumall[2];
if (xflag) f[i][0] = fave[0];
if (yflag) f[i][1] = fave[1];
if (zflag) f[i][2] = fave[2];
}
}
}
@ -172,3 +172,12 @@ void FixAveForce::min_post_force(int vflag)
{
post_force(vflag);
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double FixAveForce::compute_vector(int n)
{
return foriginal_all[n];
}