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Add type first option to fix ave/correlate

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This commit is contained in:
ssande7
2025-03-11 20:54:38 +10:00
parent 037251238b
commit 1d3b93b042
2 changed files with 23 additions and 3 deletions
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8
doc/src/fix_ave_correlate.rst
View File

@ -32,13 +32,14 @@ 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
*ave* args = *one* or *running*
one = zero the correlation accumulation every Nfreq steps
running = accumulate correlations continuously
@ -257,6 +258,9 @@ time.
* If *type* is set to *full* then each input value is correlated with
itself and every other value (i.e., :math:`C_{ij} = V_i V_j` for
:math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N^2`).
* If *type* is set to *first* then each input value is correlated with
the first input value (i.e., :math:`C_{ij} = V_1 V_j` for
:math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N`).
The *ave* keyword determines what happens to the accumulation of correlation
samples every :math:`N_\text{freq}` timesteps. If the *ave* setting is *one*,
@ -369,6 +373,8 @@ above.
* For *type* = *full*, the :math:`N_\text{pair} = N^2` columns are ordered:
:math:`C_{11}, C_{12}, \dotsc, C_{1N}, C_{21}, C_{22}, \dotsc, C_{2N},
C_{31}, \dotsc, C_{3N}, \dotsc, C_{N1}, \dotsc, C_{N,N-1}, C_{NN}`
* For *type* = *first*, the :math:`N_\text{pair} = N` columns are ordered:
:math:`C_{11}, C_{12}, \dotsc, C_{1N}`
The array values calculated by this fix are treated as extensive. If
you need to divide them by the number of atoms, you must do this in a

18
src/fix_ave_correlate.cpp
View File

@ -36,7 +36,7 @@ using namespace LAMMPS_NS;
using namespace FixConst;
enum { ONE, RUNNING };
enum { AUTO, UPPER, LOWER, AUTOUPPER, AUTOLOWER, FULL };
enum { AUTO, UPPER, LOWER, AUTOUPPER, AUTOLOWER, FULL, FIRST };
/* ---------------------------------------------------------------------- */
@ -108,6 +108,7 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER;
else if (strcmp(arg[iarg+1],"auto/lower") == 0) 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+1, "Unknown fix ave/correlate type: {}");
iarg += 2;
} else if (strcmp(arg[iarg],"ave") == 0) {
@ -203,7 +204,7 @@ FixAveCorrelate::FixAveCorrelate(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;
@ -242,6 +243,9 @@ FixAveCorrelate::FixAveCorrelate(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))
@ -579,6 +583,16 @@ void FixAveCorrelate::accumulate()
m--;
if (m < 0) m = nrepeat-1;
}
} else if (type == FIRST) {
m = n = lastindex;
for (k = 0; k < nsample; k++) {
ipair = 0;
for (i = 0; i < nvalues; i++) {
corr[k][ipair++] += cvalues[m][0]*cvalues[n][i];
}
m--;
if (m < 0) m = nrepeat-1;
}
}
}