Loading doc/src/write_data.txt +7 −1 Original line number Diff line number Diff line Loading @@ -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 Loading Loading @@ -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 Loading Loading @@ -120,4 +127,3 @@ setup, atom masses initialized, etc). [Default:] The option defaults are pair = ii. src/write_data.cpp +13 −8 Original line number Diff line number Diff line Loading @@ -74,6 +74,7 @@ void WriteData::command(int narg, char **arg) pairflag = II; coeffflag = 1; fixflag = 1; int noinit = 0; int iarg = 1; Loading @@ -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"); } Loading Loading @@ -206,7 +210,7 @@ void WriteData::write(char *file) } // extra sections managed by fixes 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); Loading Loading @@ -252,6 +256,7 @@ void WriteData::header() } } 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++) Loading src/write_data.h +1 −0 Original line number Diff line number Diff line Loading @@ -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; Loading Loading
doc/src/write_data.txt +7 −1 Original line number Diff line number Diff line Loading @@ -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 Loading Loading @@ -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 Loading Loading @@ -120,4 +127,3 @@ setup, atom masses initialized, etc). [Default:] The option defaults are pair = ii.
src/write_data.cpp +13 −8 Original line number Diff line number Diff line Loading @@ -74,6 +74,7 @@ void WriteData::command(int narg, char **arg) pairflag = II; coeffflag = 1; fixflag = 1; int noinit = 0; int iarg = 1; Loading @@ -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"); } Loading Loading @@ -206,7 +210,7 @@ void WriteData::write(char *file) } // extra sections managed by fixes 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); Loading Loading @@ -252,6 +256,7 @@ void WriteData::header() } } 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++) Loading
src/write_data.h +1 −0 Original line number Diff line number Diff line Loading @@ -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; Loading
