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make xyz dumps print out current simulation time

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This commit is contained in:
Steve Plimpton
2021-12-21 12:18:26 -07:00
parent ded48cc031
commit 576e787839
3 changed files with 23 additions and 12 deletions
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11
src/COMPRESS/dump_xyz_gz.cpp
View File

@ -94,11 +94,14 @@ void DumpXYZGZ::write_header(bigint ndump)
{ {
if (me == 0) { if (me == 0) {
std::string header = fmt::format("{}\n", ndump); std::string header = fmt::format("{}\n", ndump);
if (time_flag) if (time_flag) {
header += fmt::format("Atoms. Timestep: {} Time: {:.6f}\n", double tcurrent = update->atime +
update->ntimestep, update->atime); (update->ntimestep-update->atimestep) + update->dt;
else fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT " Time: %f\n",
update->ntimestep, tcurrent);
} else {
header += fmt::format("Atoms. Timestep: {}\n", update->ntimestep); header += fmt::format("Atoms. Timestep: {}\n", update->ntimestep);
}
writer.write(header.c_str(), header.length()); writer.write(header.c_str(), header.length());
} }
} }

15
src/COMPRESS/dump_xyz_zstd.cpp
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@ -96,15 +96,20 @@ void DumpXYZZstd::openfile()
if (multifile) delete[] filecurrent; if (multifile) delete[] filecurrent;
} }
/* ---------------------------------------------------------------------- */
void DumpXYZZstd::write_header(bigint ndump) void DumpXYZZstd::write_header(bigint ndump)
{ {
if (me == 0) { if (me == 0) {
std::string header = fmt::format("{}\n", ndump); std::string header = fmt::format("{}\n", ndump);
if (time_flag) if (time_flag) {
header += fmt::format("Atoms. Timestep: {} Time: {:.6f}\n", double tcurrent = update->atime +
update->ntimestep, update->atime); (update->ntimestep-update->atimestep) + update->dt;
else fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT " Time: %f\n",
header += fmt::format("Atoms. Timestep: {}\n", update->ntimestep); update->ntimestep, tcurrent);
} else {
fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT "\n",update->ntimestep);
}
writer.write(header.c_str(), header.length()); writer.write(header.c_str(), header.length());
} }
} }

9
src/dump_xyz.cpp
View File

@ -131,12 +131,15 @@ void DumpXYZ::write_header(bigint n)
{ {
if (me == 0) { if (me == 0) {
fprintf(fp,BIGINT_FORMAT "\n",n); fprintf(fp,BIGINT_FORMAT "\n",n);
if (time_flag) if (time_flag) {
double tcurrent = update->atime +
(update->ntimestep-update->atimestep) + update->dt;
fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT " Time: %f\n", fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT " Time: %f\n",
update->ntimestep, update->atime); update->ntimestep, tcurrent);
else } else {
fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT "\n",update->ntimestep); fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT "\n",update->ntimestep);
} }
}
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */