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finalized dump command support for general triclinic

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This commit is contained in:
Steve Plimpton
2023-11-20 12:06:58 -07:00
parent 92b02041cb
commit dfafdff209
11 changed files with 319 additions and 153 deletions
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20
src/dump_atom.cpp
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@ -156,17 +156,21 @@ int DumpAtom::modify_param(int narg, char **arg)
scale_flag = utils::logical(FLERR,arg[1],false,lmp);
for (auto &item : keyword_user) item.clear();
return 2;
} else if (strcmp(arg[0],"image") == 0) {
}
if (strcmp(arg[0],"image") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
image_flag = utils::logical(FLERR,arg[1],false,lmp);
for (auto &item : keyword_user) item.clear();
return 2;
} else if (strcmp(arg[0],"triclinic/general") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
triclinic_general = utils::logical(FLERR,arg[1],false,lmp);
}
if (strcmp(arg[0],"triclinic/general") == 0) {
triclinic_general = 1;
if (triclinic_general && !domain->triclinic_general)
error->all(FLERR,"Dump_modify triclinic/general invalid b/c simulation box is not");
return 2;
error->all(FLERR,"Dump_modify triclinic/general cannot be used "
"if simulation box is not general triclinic");
return 1;
}
return 0;
@ -410,9 +414,7 @@ void DumpAtom::header_item_triclinic_general(bigint ndump)
}
if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
"ITEM: NUMBER OF ATOMS\n{}\n",
update->ntimestep, ndump);
fmt::print(fp,"ITEM: TIMESTEP\n{}\nITEM: NUMBER OF ATOMS\n{}\n", update->ntimestep, ndump);
fmt::print(fp,"ITEM: BOX BOUNDS abc origin {}\n"
"{:>1.16e} {:>1.16e} {:>1.16e} {:>1.16e}\n"