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Removing junk copied during write_data

This commit is contained in:
jtclemm 2022-06-13 12:46:29 -06:00
parent 2638213a5c
commit 2084e18ad2
4 changed files with 14 additions and 4 deletions
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4
doc/src/bond_bpm_rotational.rst
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@ -178,7 +178,9 @@ Restart and other info
This bond style writes the reference state of each bond to
:doc:`binary restart files <restart>`. Loading a restart file will
properly resume bonds.
properly resume bonds. However, the reference state is NOT
written to data files. Therefore reading a data file will not
restore bonds which will recalculate their reference state.
The single() function of these pair styles returns 0.0 for the energy
of a pairwise interaction, since energy is not conserved in these

4
doc/src/bond_bpm_spring.rst
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@ -141,7 +141,9 @@ Restart and other info
This bond style writes the reference state of each bond to
:doc:`binary restart files <restart>`. Loading a restart
file will properly resume bonds.
file will properly restore bonds. However, the reference state is NOT
written to data files. Therefore reading a data file will not
restore bonds which will recalculate their reference state.
The single() function of these pair styles returns 0.0 for the energy
of a pairwise interaction, since energy is not conserved in these

4
src/fix_bond_history.cpp
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@ -82,10 +82,12 @@ int FixBondHistory::setmask()
void FixBondHistory::post_constructor()
{
// Store saved bond quantities for each atom using fix property atom
// Don't copy history to data files because this fix is typically
// not yet instantiated - history is only preserved across restarts
id_fix = utils::strdup(id + std::string("_FIX_PROP_ATOM"));
id_array = utils::strdup(std::string("d2_") + id);
modify->add_fix(fmt::format("{} {} property/atom {} {}", id_fix, group->names[igroup], id_array,
modify->add_fix(fmt::format("{} {} property/atom {} {} writedata no", id_fix, group->names[igroup], id_array,
nbond * ndata));
int tmp1, tmp2;
index = atom->find_custom(&id_array[3], tmp1, tmp2);

6
src/fix_property_atom.cpp
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@ -35,7 +35,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (narg < 4) error->all(FLERR, "Illegal fix property/atom command");
restart_peratom = 1;
wd_section = 1;
wd_section = 1; // can be overwitten using optional arguments
int iarg = 3;
nvalue = narg - iarg;
@ -153,6 +153,10 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix property/atom command");
border = utils::logical(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else if (strcmp(arg[iarg], "writedata") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix property/atom command");
wd_section = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else
error->all(FLERR, "Illegal fix property/atom command");
}