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Add type first option to fix ave/correlate/long

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This commit is contained in:
ssande7
2025-03-05 10:46:37 +10:00
parent 16db8e1515
commit 037251238b
2 changed files with 11 additions and 3 deletions
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3
doc/src/fix_ave_correlate_long.rst
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@ -31,13 +31,14 @@ Syntax
.. parsed-literal::
*type* arg = *auto* or *upper* or *lower* or *auto/upper* or *auto/lower* or *full*
*type* arg = *auto* or *upper* or *lower* or *auto/upper* or *auto/lower* or *full* or *first*
auto = correlate each value with itself
upper = correlate each value with each succeeding value
lower = correlate each value with each preceding value
auto/upper = auto + upper
auto/lower = auto + lower
full = correlate each value with every other value, including itself = auto + upper + lower
first = correlate each value with the first value
*start* args = Nstart
Nstart = start accumulating correlations on this time step
*file* arg = filename

11
src/EXTRA-FIX/fix_ave_correlate_long.cpp
View File

@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
using namespace FixConst;
using MathSpecial::powint;
enum { AUTO, UPPER, LOWER, AUTOUPPER, AUTOLOWER, FULL };
enum { AUTO, UPPER, LOWER, AUTOUPPER, AUTOLOWER, FULL, FIRST };
static const char cite_fix_ave_correlate_long[] =
"fix ave/correlate/long command: doi:10.1063/1.3491098\n\n"
@ -142,6 +142,8 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) :
type = AUTOLOWER;
else if (strcmp(arg[iarg + 1], "full") == 0)
type = FULL;
else if (strcmp(arg[iarg + 1], "first") == 0)
type = FIRST;
else
error->all(FLERR, iarg_orig + 1, "Unknown fix ave/correlate/long type: {}");
iarg += 2;
@ -262,7 +264,7 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) :
// npair = # of correlation pairs to calculate
if (type == AUTO) npair = nvalues;
if (type == AUTO || type == FIRST) npair = nvalues;
if (type == UPPER || type == LOWER) npair = nvalues * (nvalues - 1) / 2;
if (type == AUTOUPPER || type == AUTOLOWER) npair = nvalues * (nvalues + 1) / 2;
if (type == FULL) npair = nvalues * nvalues;
@ -299,6 +301,9 @@ FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < nvalues; i++)
for (int j = 0; j < nvalues; j++)
fprintf(fp," %s*%s",earg[i],earg[j]);
else if (type == FIRST)
for (int i = 0; i < nvalues; i++)
fprintf(fp," %s*%s",earg[0],earg[i]);
fprintf(fp,"\n");
}
if (ferror(fp))
@ -612,6 +617,8 @@ void FixAveCorrelateLong::accumulate()
if (i == j) add(ipair++,cvalues[i]);
else add(ipair++,cvalues[i],cvalues[j]);
}
} else if (type == FIRST) {
for (i=0; i < nvalues; i++) add(i,cvalues[0],cvalues[i]);
}
last_accumulated_step = update->ntimestep;
}