diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index adbfb43d72..57ce52f7c7 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -31,7 +31,7 @@ Syntax v_name = per-atom vector calculated by an atom-style variable with name * zero or more keyword/arg pairs may be appended -* keyword = *norm* or *ave* or *bias* or *adof* or *cdof* or *file* or *overwrite* or *format* or *title1* or *title2* or *title3* +* keyword = *norm* or *ave* or *bias* or *adof* or *cdof* or *file* or *append* or *overwrite* or *format* or *title1* or *title2* or *title3* .. parsed-literal:: @@ -51,6 +51,8 @@ Syntax dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation *file* arg = filename filename = file to write results to + *append* arg = filename + filename = file to append results to *overwrite* arg = none = overwrite output file with only latest output *format* arg = string string = C-style format string @@ -433,15 +435,21 @@ molecule. ---------- -The *file* keyword allows a filename to be specified. Every -:math:`N_\text{freq}` timesteps, a section of chunk info will be written to a -text file in the following format. A line with the timestep and number of -chunks is written. Then one line per chunk is written, containing the chunk -ID :math:`(1-N_\text{chunk}),` an optional original ID value, optional -coordinate values for chunks that represent spatial bins, the number of atoms -in the chunk, and one or more calculated values. More explanation of the -optional values is given below. The number of values in each line -corresponds to the number of values specified in the fix ave/chunk +.. 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 :math:`N_\text{freq}` +timesteps, a section of chunk info will be written to a text file in the +following format. A line with the timestep and number of chunks is +written. Then one line per chunk is written, containing the chunk ID +:math:`(1-N_\text{chunk}),` an optional original ID value, optional +coordinate values for chunks that represent spatial bins, the number of +atoms in the chunk, and one or more calculated values. More explanation +of the optional values is given below. The number of values in each +line corresponds to the number of values specified in the fix ave/chunk command. The number of atoms and the value(s) are summed or average quantities, as explained above. diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index 60aeb632fb..b9ecc31cec 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -46,7 +46,7 @@ Syntax *file* arg = filename filename = name of file to output histogram(s) to *append* arg = filename - filename = name of file to append time averages to + filename = name of file to append histogram(s) to *ave* args = *one* or *running* or *window* one = output a new average value every Nfreq steps running = output cumulative average of all previous Nfreq steps diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index a0d25cf2c7..9382b6d38e 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -193,10 +193,12 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) : cdof = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else if (strcmp(arg[iarg],"file") == 0) { - if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix ave/chunk file", error); + } else if ((strcmp(arg[iarg],"file") == 0) || (strcmp(arg[iarg],"append") == 0)) { + if (iarg+2 > narg) + utils::missing_cmd_args(FLERR, std::string("fix ave/chunk ")+arg[iarg], error); 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/chunk file {}: {}", arg[iarg+1], utils::getsyserror());