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more updates to doc page and read_data functionality

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This commit is contained in:
Steve Plimpton
2023-11-13 15:22:17 -07:00
parent e57079768f
commit 4da49c6d85
12 changed files with 89 additions and 60 deletions
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11
src/write_data.cpp
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@ -98,6 +98,9 @@ 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) {
@ -213,10 +216,10 @@ void WriteData::write(const std::string &file)
if (coeffflag) force_fields();
}
// if general triclinic:
// if general triclinic requested:
// reset internal per-atom data that needs rotation
atom->avec->write_data_restricted_to_general();
if (triclinic_general) atom->avec->write_data_restricted_to_general();
// per atom info in Atoms and Velocities sections
@ -247,10 +250,10 @@ 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:
// if general triclinic requested:
// restore internal per-atom data that was rotated
atom->avec->write_data_restore_restricted();
if (triclinic_general) atom->avec->write_data_restore_restricted();
// close data file