ICODE-ADC/lammps
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initialize LabelMap class through constructor, properly wipe out old data

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 10:39:55 -04:00
parent fc67df3b5f
commit 2eca1eecdc
4 changed files with 180 additions and 194 deletions
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17
src/atom.cpp
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@ -55,9 +55,9 @@ using namespace MathConst;
one instance per AtomVec style in style_atom.h
------------------------------------------------------------------------- */
template <typename T> static AtomVec *avec_creator(LAMMPS *lmp)
template <typename T> static AtomVec *avec_creator(LAMMPS *_lmp)
{
return new T(lmp);
return new T(_lmp);
}
/* ---------------------------------------------------------------------- */
@ -89,7 +89,7 @@ are updated by the AtomVec class as needed.
*
* \param lmp pointer to the base LAMMPS class */
Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
{
natoms = 0;
nlocal = nghost = nmax = 0;
@ -2086,16 +2086,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
void Atom::add_label_map()
{
labelmapflag = 1;
lmap = (LabelMap *)
memory->srealloc(lmap,sizeof(LabelMap *),
"atom::lmap");
lmap = new LabelMap(lmp);
lmap->natomtypes = ntypes;
lmap->nbondtypes = nbondtypes;
lmap->nangletypes = nangletypes;
lmap->ndihedraltypes = ndihedraltypes;
lmap->nimpropertypes = nimpropertypes;
lmap->allocate_type_labels();
lmap = new LabelMap(lmp,ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes);
}
/* ----------------------------------------------------------------------