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Merge pull request #3052 from lammps/time-dumps2

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Time-dependent dumps for variable timestep (alternate implementation)
This commit is contained in:
Axel Kohlmeyer
2021-12-23 16:34:12 -05:00
committed by GitHub
parent 6af36075ba a653ee6b2c
commit b39d1993bb
18 changed files with 857 additions and 436 deletions
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30
src/dump.cpp
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@ -918,11 +918,6 @@ void Dump::modify_params(int narg, char **arg)
else delay_flag = 0;
iarg += 2;
} else if (strcmp(arg[iarg],"header") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
header_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"every") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
int idump;
@ -937,9 +932,28 @@ void Dump::modify_params(int narg, char **arg)
n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (n <= 0) error->all(FLERR,"Illegal dump_modify command");
}
output->mode_dump[idump] = 0;
output->every_dump[idump] = n;
iarg += 2;
} else if (strcmp(arg[iarg],"every/time") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
int idump;
for (idump = 0; idump < output->ndump; idump++)
if (strcmp(id,output->dump[idump]->id) == 0) break;
double delta;
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
delete [] output->var_dump[idump];
output->var_dump[idump] = utils::strdup(&arg[iarg+1][2]);
delta = 0.0;
} else {
delta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (delta <= 0.0) error->all(FLERR,"Illegal dump_modify command");
}
output->mode_dump[idump] = 1;
output->every_time_dump[idump] = delta;
iarg += 2;
} else if (strcmp(arg[iarg],"fileper") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
if (!multiproc)
@ -1007,6 +1021,11 @@ void Dump::modify_params(int narg, char **arg)
iarg += n;
}
} else if (strcmp(arg[iarg],"header") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
header_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"maxfiles") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
if (!multifile)
@ -1113,6 +1132,7 @@ double Dump::compute_time()
{
return update->atime + (update->ntimestep - update->atimestep)*update->dt;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */