diff --git a/doc/src/write_data.txt b/doc/src/write_data.txt index 39e5a7f811..c76f20319c 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 + {nofix} = do not write out extra sections read by fixes {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 +84,12 @@ 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 {nofix} keyword requests that no extra sections read by fixes +should be written to the data file (see the {fix} option of the +"read_data"_read_data.html command for details). For example, this +option excludes sections for user-created per-atom properties +from "fix property/atom"_fix_property_atom.html. + 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 +127,3 @@ 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..d9694f7cd3 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; + fixflag = 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],"nofix") == 0) { + fixflag = 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 (fixflag) + 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 @@ -252,10 +256,11 @@ void WriteData::header() } } - for (int i = 0; i < modify->nfix; i++) - if (modify->fix[i]->wd_header) - for (int m = 0; m < modify->fix[i]->wd_header; m++) - modify->fix[i]->write_data_header(fp,m); + if (fixflag) + for (int i = 0; i < modify->nfix; i++) + if (modify->fix[i]->wd_header) + for (int m = 0; m < modify->fix[i]->wd_header; m++) + modify->fix[i]->write_data_header(fp,m); fprintf(fp,"\n"); diff --git a/src/write_data.h b/src/write_data.h index 462c78c794..ced6a3be8b 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 fixflag; FILE *fp; bigint nbonds_local,nbonds; bigint nangles_local,nangles;