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add support for appending to files to fix ave/time

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This commit is contained in:
Axel Kohlmeyer
2024-03-17 01:17:01 -04:00
parent 2fe23b98f5
commit fce15bf66f
2 changed files with 23 additions and 14 deletions
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29
doc/src/fix_ave_time.rst
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@ -28,7 +28,7 @@ Syntax
v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below)
* zero or more keyword/arg pairs may be appended
* keyword = *mode* or *file* or *ave* or *start* or *off* or *overwrite* or *format* or *title1* or *title2* or *title3*
* keyword = *mode* or *file* or *append* or *ave* or *start* or *off* or *overwrite* or *format* or *title1* or *title2* or *title3*
.. parsed-literal::
@ -45,6 +45,8 @@ Syntax
M = value # from 1 to Nvalues
*file* arg = filename
filename = name of file to output time averages to
*append* arg = filename
filename = name of file to append time averages to
*overwrite* arg = none = overwrite output file with only latest output
*format* arg = string
string = C-style format string
@ -270,16 +272,21 @@ are effectively constant or are simply current values (e.g., they are
being written to a file with other time-averaged values for purposes
of creating well-formatted output).
The *file* keyword allows a filename to be specified. Every *Nfreq*
steps, one quantity or vector of quantities is written to the file for
each input value specified in the fix ave/time command. For *mode* =
scalar, this means a single line is written each time output is
performed. Thus the file ends up to be a series of lines, i.e. one
column of numbers for each input value. For *mode* = vector, an array
of numbers is written each time output is performed. The number of rows
is the length of the input vectors, and the number of columns is the
number of values. Thus the file ends up to be a series of these array
sections.
.. versionadded:: TBD
new keyword *append*
The *file* or *append* keywords allow a filename to be specified. If
*file* is used, then the filename is overwritten if it already exists.
If *append* is used, then the filename is appended to if it already
exists, or created if it does not exist. Every *Nfreq* steps, one
quantity or vector of quantities is written to the file for each input
value specified in the fix ave/time command. For *mode* = scalar, this
means a single line is written each time output is performed. Thus the
file ends up to be a series of lines, i.e. one column of numbers for
each input value. For *mode* = vector, an array of numbers is written
each time output is performed. The number of rows is the length of the
input vectors, and the number of columns is the number of values. Thus
the file ends up to be a series of these array sections.
.. versionadded:: 4May2022

8
src/fix_ave_time.cpp
View File

@ -1033,11 +1033,13 @@ void FixAveTime::options(int iarg, int narg, char **arg)
// optional args
while (iarg < narg) {
if (strcmp(arg[iarg],"file") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command");
if ((strcmp(arg[iarg],"file") == 0) || (strcmp(arg[iarg],"append") == 0)) {
if (iarg+2 > narg)
utils::missing_cmd_args(FLERR, std::string("fix ave/time ")+arg[iarg], error);
yaml_flag = utils::strmatch(arg[iarg+1],"\\.[yY][aA]?[mM][lL]$");
if (comm->me == 0) {
fp = fopen(arg[iarg+1],"w");
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
else fp = fopen(arg[iarg+1],"a");
if (fp == nullptr)
error->one(FLERR,"Cannot open fix ave/time file {}: {}",
arg[iarg+1], utils::getsyserror());