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

Using local dof and tfactor for compute_array to prevent overwrite

Browse Source
This commit is contained in:
Stephen Sanderson
2021-03-17 11:43:25 +10:00
parent c643389ec4
commit 5e4dd5321c
1 changed files with 5 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/compute_temp_profile.cpp
View File

@ -339,12 +339,13 @@ void ComputeTempProfile::compute_array()
totcount += array[i][0];
}
double nper = domain->dimension - (extra_dof + fix_dof)/totcount;
double dofbin, tfactorbin;
for (i = 0; i < nbins; i++) {
if (array[i][0] > 0.0) {
dof = nper*array[i][0] - domain->dimension;
if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz);
else tfactor = 0.0;
array[i][1] = tfactor*tbinall[i];
dofbin = nper*array[i][0] - domain->dimension;
if (dofbin > 0) tfactorbin = force->mvv2e / (dofbin * force->boltz);
else tfactorbin = 0.0;
array[i][1] = tfactorbin*tbinall[i];
} else array[i][1] = 0.0;
}
}