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changes for body particles in general triclinic

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This commit is contained in:
Steve Plimpton
2023-11-14 17:03:56 -07:00
parent 4da49c6d85
commit a0a21fab64
7 changed files with 137 additions and 19 deletions
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31
src/write_data.cpp
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@ -76,7 +76,8 @@ void WriteData::command(int narg, char **arg)
lmapflag = 1;
// store current (default) setting since we may change it
int domain_triclinic_general = domain->triclinic_general;
int types_style = atom->types_style;
int noinit = 0;
@ -98,9 +99,6 @@ void WriteData::command(int narg, char **arg)
fixflag = 0;
iarg++;
} else if (strcmp(arg[iarg],"triclinic/general") == 0) {
if (!domain->triclinic_general)
error->all(FLERR,"Write_data triclinic/general for system "
"that is not general triclinic");
triclinic_general = 1;
iarg++;
} else if (strcmp(arg[iarg],"nolabelmap") == 0) {
@ -115,6 +113,14 @@ void WriteData::command(int narg, char **arg)
} else error->all(FLERR,"Unknown write_data keyword: {}", arg[iarg]);
}
// temporarily disable domain->triclinic_general if output not requested
if (triclinic_general && !domain->triclinic_general)
error->all(FLERR,"Write_data triclinic/general for system "
"that is not general triclinic");
if (!triclinic_general && domain->triclinic_general)
domain->triclinic_general = 0;
// init entire system since comm->exchange is done
// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
// exception is when called by -r command-line switch
@ -145,8 +151,9 @@ void WriteData::command(int narg, char **arg)
write(file);
// restore saved setting
// restore saved settings
domain->triclinic_general = domain_triclinic_general;
atom->types_style = types_style;
}
@ -216,10 +223,10 @@ void WriteData::write(const std::string &file)
if (coeffflag) force_fields();
}
// if general triclinic requested:
// if general triclinic output:
// reset internal per-atom data that needs rotation
if (triclinic_general) atom->avec->write_data_restricted_to_general();
if (domain->triclinic_general) atom->avec->write_data_restricted_to_general();
// per atom info in Atoms and Velocities sections
@ -250,10 +257,10 @@ void WriteData::write(const std::string &file)
if (ifix->wd_section)
for (int m = 0; m < ifix->wd_section; m++) fix(ifix,m);
// if general triclinic requested:
// if general triclinic output:
// restore internal per-atom data that was rotated
if (triclinic_general) atom->avec->write_data_restore_restricted();
if (domain->triclinic_general) atom->avec->write_data_restore_restricted();
// close data file
@ -312,7 +319,7 @@ void WriteData::header()
// box info: orthogonal, restricted triclinic, or general triclinic (if requested)
if (!triclinic_general) {
if (!domain->triclinic_general) {
fmt::print(fp,"\n{} {} xlo xhi\n{} {} ylo yhi\n{} {} zlo zhi\n",
domain->boxlo[0],domain->boxhi[0],
domain->boxlo[1],domain->boxhi[1],
@ -320,7 +327,7 @@ void WriteData::header()
if (domain->triclinic)
fmt::print(fp,"{} {} {} xy xz yz\n",domain->xy,domain->xz,domain->yz);
} else if (triclinic_general) {
} else if (domain->triclinic_general) {
fmt::print(fp,"\n{} {} {} avec\n{} {} {} bvec\n{} {} {} cvec\n",
domain->avec[0],domain->avec[1],domain->avec[2],
domain->bvec[0],domain->bvec[1],domain->bvec[2],