diff --git a/doc/src/write_data.txt b/doc/src/write_data.txt index 39e5a7f811..12074c4f07 100644 --- a/doc/src/write_data.txt +++ b/doc/src/write_data.txt @@ -16,6 +16,7 @@ file = name of data file to write out :ulb,l zero or more keyword/value pairs may be appended :l keyword = {pair} or {nocoeff} :l {nocoeff} = do not write out force field info + {noextra} = do not write out extra sections {pair} value = {ii} or {ij} {ii} = write one line of pair coefficient info per atom type {ij} = write one line of pair coefficient info per IJ atom type pair :pre @@ -83,6 +84,10 @@ be written to the data file. This can be very helpful, if one wants to make significant changes to the force field or if the parameters are read in separately anyway, e.g. from an include file. +The {noextra} keyword requests that no extra sections should be +written to the data file. For example, this option excludes sections +for user-created per-atom properties, which are included by default. + The {pair} keyword lets you specify in what format the pair coefficient information is written into the data file. If the value is specified as {ii}, then one line per atom type is written, to @@ -120,4 +125,3 @@ setup, atom masses initialized, etc). [Default:] The option defaults are pair = ii. - diff --git a/src/write_data.cpp b/src/write_data.cpp index 7c8838628e..6dc447a966 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -74,6 +74,7 @@ void WriteData::command(int narg, char **arg) pairflag = II; coeffflag = 1; + extraflag = 1; int noinit = 0; int iarg = 1; @@ -90,6 +91,9 @@ void WriteData::command(int narg, char **arg) } else if (strcmp(arg[iarg],"nocoeff") == 0) { coeffflag = 0; iarg++; + } else if (strcmp(arg[iarg],"noextra") == 0) { + extraflag = 0; + iarg++; } else error->all(FLERR,"Illegal write_data command"); } @@ -206,10 +210,10 @@ void WriteData::write(char *file) } // extra sections managed by fixes - - for (int i = 0; i < modify->nfix; i++) - if (modify->fix[i]->wd_section) - for (int m = 0; m < modify->fix[i]->wd_section; m++) fix(i,m); + if (extraflag) + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->wd_section) + for (int m = 0; m < modify->fix[i]->wd_section; m++) fix(i,m); // close data file diff --git a/src/write_data.h b/src/write_data.h index 462c78c794..b1d2b747ef 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -35,6 +35,7 @@ class WriteData : protected Pointers { int me,nprocs; int pairflag; int coeffflag; + int extraflag; FILE *fp; bigint nbonds_local,nbonds; bigint nangles_local,nangles;