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add missinng portions of a couple doc pages

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This commit is contained in:
Steve Plimpton
2022-08-04 08:49:38 -06:00
parent 883a25bbd8
commit 53f49a160f
4 changed files with 128 additions and 91 deletions
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13
src/fix_ave_chunk.cpp
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@ -107,6 +107,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
which[nvalues] = ArgInfo::F;
argindex[nvalues++] = 2;
} else if (strcmp(arg[iarg],"mass") == 0) {
which[nvalues] = ArgInfo::MASS;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"density/number") == 0) {
densityflag = 1;
which[nvalues] = ArgInfo::DENSITY_NUMBER;
@ -115,9 +118,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
densityflag = 1;
which[nvalues] = ArgInfo::DENSITY_MASS;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"mass") == 0) {
which[nvalues] = ArgInfo::MASS;
argindex[nvalues++] = 0;
} else if (strcmp(arg[iarg],"temp") == 0) {
which[nvalues] = ArgInfo::TEMPERATURE;
argindex[nvalues++] = 0;
@ -632,7 +632,12 @@ void FixAveChunk::end_of_step()
if (which[m] == ArgInfo::V) attribute = atom->v;
else attribute = atom->f;
for (i = 0; i < nlocal; i++)
for (i = 0; i < nlocalThe *temp* value means the temperature is computed for each chunk, by
the formula KE = DOF/2 k T, where KE = total kinetic energy of the
chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees
of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
temperature.
; i++)
if (mask[i] & groupbit && ichunk[i] > 0) {
index = ichunk[i]-1;
values_one[index][m] += attribute[i][j];