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Fixed error in average option

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-12-04 19:29:46 +00:00
parent 050a1367a0
commit d241f928c8
1 changed files with 19 additions and 17 deletions
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36
src/compute_msd.cpp
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@ -185,8 +185,7 @@ void ComputeMSD::compute_vector()
double navfac;
if (avflag) {
naverage++;
printf("naverage = %d\n",naverage);
navfac = 1.0/naverage;
navfac = 1.0/(naverage+1);
}
@ -199,6 +198,15 @@ void ComputeMSD::compute_vector()
xtmp = x[i][0] + xbox*xprd - cm[0];
ytmp = x[i][1] + ybox*yprd - cm[1];
ztmp = x[i][2] + zbox*zprd - cm[2];
// use running average position for reference if requested
if (avflag) {
xoriginal[i][0] = (xoriginal[i][0]*naverage + xtmp)*navfac;
xoriginal[i][1] = (xoriginal[i][1]*naverage + ytmp)*navfac;
xoriginal[i][2] = (xoriginal[i][2]*naverage + ztmp)*navfac;
}
dx = xtmp - xoriginal[i][0];
dy = ytmp - xoriginal[i][1];
dz = ztmp - xoriginal[i][2];
@ -207,13 +215,6 @@ void ComputeMSD::compute_vector()
msd[2] += dz*dz;
msd[3] += dx*dx + dy*dy + dz*dz;
// use running average position for reference if requested
if (avflag) {
xoriginal[i][0] = (xoriginal[i][0]*(naverage-1) + xtmp)*navfac;
xoriginal[i][1] = (xoriginal[i][1]*(naverage-1) + ytmp)*navfac;
xoriginal[i][2] = (xoriginal[i][2]*(naverage-1) + ztmp)*navfac;
}
}
} else {
for (int i = 0; i < nlocal; i++)
@ -224,6 +225,15 @@ void ComputeMSD::compute_vector()
xtmp = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - cm[0];
ytmp = x[i][1] + h[1]*ybox + h[3]*zbox - cm[1];
ztmp = x[i][2] + h[2]*zbox - cm[2];
// use running average position for reference if requested
if (avflag) {
xoriginal[i][0] = (xoriginal[i][0]*naverage + xtmp)*navfac;
xoriginal[i][1] = (xoriginal[i][0]*naverage + xtmp)*navfac;
xoriginal[i][2] = (xoriginal[i][0]*naverage + xtmp)*navfac;
}
dx = xtmp - xoriginal[i][0];
dy = ytmp - xoriginal[i][1];
dz = ztmp - xoriginal[i][2];
@ -231,14 +241,6 @@ void ComputeMSD::compute_vector()
msd[1] += dy*dy;
msd[2] += dz*dz;
msd[3] += dx*dx + dy*dy + dz*dz;
// use running average position for reference if requested
if (avflag) {
xoriginal[i][0] = (xoriginal[i][0]*(naverage-1) + xtmp)*navfac;
xoriginal[i][1] = (xoriginal[i][0]*(naverage-1) + xtmp)*navfac;
xoriginal[i][2] = (xoriginal[i][0]*(naverage-1) + xtmp)*navfac;
}
}
}