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add optional nmax keyword to fix vector to allow using it as a sliding window

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This commit is contained in:
Axel Kohlmeyer
2023-07-22 00:08:17 -04:00
parent a4a206e601
commit a48f4597a2
3 changed files with 55 additions and 25 deletions
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36
src/fix_vector.cpp
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@ -35,10 +35,20 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
nevery = utils::inumeric(FLERR, arg[3], false, lmp);
if (nevery <= 0) error->all(FLERR, "Invalid fix vector every argument: {}", nevery);
nmaxval = MAXSMALLINT;
nindex = 0;
int iarg = 4;
if (strcmp(arg[iarg], "nmax") == 0) {
nmaxval = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
if (nmaxval < 1) error->all(FLERR, "Invalid nmax value");
iarg += 2;
}
// parse values
values.clear();
for (int iarg = 4; iarg < narg; iarg++) {
while (iarg < narg) {
ArgInfo argi(arg[iarg]);
value_t val;
@ -51,6 +61,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR, "Invalid fix vector argument: {}", arg[iarg]);
values.push_back(val);
++iarg;
}
// setup and error check
@ -132,7 +143,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
vector = nullptr;
array = nullptr;
ncount = ncountmax = 0;
ncount = ncountmax = nindex = 0;
if (values.size() == 1)
size_vector = 0;
else
@ -199,6 +210,7 @@ void FixVector::init()
bigint finalstep = update->endstep / nevery * nevery;
if (finalstep > update->endstep) finalstep -= nevery;
ncountmax = (finalstep - initialstep) / nevery + 1;
if (ncountmax > nmaxval) ncountmax = nmaxval;
if (values.size() == 1)
memory->grow(vector, ncountmax, "vector:vector");
else
@ -221,16 +233,18 @@ void FixVector::end_of_step()
// skip if not step which requires doing something
if (update->ntimestep != nextstep) return;
if (ncount == ncountmax) error->all(FLERR, "Overflow of allocated fix vector storage");
// wrap around when vector/array is full
nindex = ncount % ncountmax;
// accumulate results of computes,fixes,variables to local copy
// compute/fix/variable may invoke computes so wrap with clear/add
double *result;
if (values.size() == 1)
result = &vector[ncount];
result = &vector[nindex];
else
result = array[ncount];
result = array[nindex];
modify->clearstep_compute();
@ -290,9 +304,9 @@ void FixVector::end_of_step()
ncount++;
if (values.size() == 1)
size_vector++;
size_vector = MIN(size_vector + 1, ncountmax);
else
size_array_rows++;
size_array_rows = MIN(size_array_rows + 1, ncountmax);
}
/* ----------------------------------------------------------------------
@ -301,7 +315,9 @@ void FixVector::end_of_step()
double FixVector::compute_vector(int i)
{
return vector[i];
int idx = i;
if (ncount >= ncountmax) idx = (i + ncount) % ncountmax;
return vector[idx];
}
/* ----------------------------------------------------------------------
@ -310,5 +326,7 @@ double FixVector::compute_vector(int i)
double FixVector::compute_array(int i, int j)
{
return array[i][j];
int idx = i;
if (ncount >= ncountmax) idx = (i + ncount) % ncountmax;
return array[idx][j];
}