ICODE-ADC/lammps
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simplify and modernize

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This commit is contained in:
Axel Kohlmeyer
2022-08-11 04:07:49 -04:00
parent f9352e6ad7
commit d41d5960e4
2 changed files with 5 additions and 10 deletions
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13
src/H5MD/dump_h5md.cpp
View File

@ -73,7 +73,7 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
format_default = nullptr;
flush_flag = 0;
unwrap_flag = 0;
datafile_from_dump = -1;
other_dump = nullptr;
author_name = nullptr;
every_dump = utils::inumeric(FLERR,arg[3],false,lmp);
@ -141,11 +141,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
}
if (box_is_set||create_group_is_set)
error->all(FLERR, "Cannot set file_from in dump h5md after box or create_group");
int idump;
for (idump = 0; idump < output->ndump; idump++)
if (strcmp(arg[iarg+1],output->dump[idump]->id) == 0) break;
if (idump == output->ndump) error->all(FLERR,"Cound not find dump_modify ID");
datafile_from_dump = idump;
other_dump = dynamic_cast<DumpH5MD *>(output->get_dump_by_id(arg[iarg+1]));
if (!other_dump) error->all(FLERR,"Cound not find dump_modify H5MD dump ID {}", arg[iarg+1]);
do_box=false;
create_group=false;
iarg+=2;
@ -262,7 +259,7 @@ void DumpH5MD::openfile()
}
if (me == 0) {
if (datafile_from_dump<0) {
if (!other_dump) {
if (author_name==nullptr) {
datafile = h5md_create_file(filename, "N/A", nullptr, "lammps", LAMMPS_VERSION);
} else {
@ -296,8 +293,6 @@ void DumpH5MD::openfile()
h5md_write_string_attribute(particles_data.group, "charge", "type", "effective");
}
} else {
DumpH5MD* other_dump;
other_dump=(DumpH5MD*)output->dump[datafile_from_dump];
datafile = other_dump->datafile;
group_name_length = strlen(group->names[igroup]);
group_name = new char[group_name_length];

2
src/H5MD/dump_h5md.h
View File

@ -35,9 +35,9 @@ class DumpH5MD : public Dump {
int natoms, ntotal;
int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no
h5md_file datafile;
int datafile_from_dump;
h5md_particles_group particles_data;
char *author_name;
DumpH5MD *other_dump;
bool do_box;
bool create_group;