ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

decrement/increment molindex and atomindex to have 1-based indices in files and 0-based internally

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-10-26 17:06:27 -04:00
parent d9646472c3
commit 65e93cbaab
2 changed files with 25 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

25
src/MOLECULE/atom_vec_template.cpp
View File

@ -112,6 +112,27 @@ void AtomVecTemplate::create_atom_post(int ilocal)
molatom[ilocal] = -1;
}
/* ----------------------------------------------------------------------
modify values for AtomVec::pack_data() to pack
------------------------------------------------------------------------- */
void AtomVecTemplate::pack_data_pre(int ilocal)
{
molindex[ilocal]++;
molatom[ilocal]++;
}
/* ----------------------------------------------------------------------
unmodify values packed by AtomVec::pack_data()
------------------------------------------------------------------------- */
void AtomVecTemplate::pack_data_post(int ilocal)
{
molindex[ilocal]--;
molatom[ilocal]--;
}
/* ----------------------------------------------------------------------
modify what AtomVec::data_atom() just unpacked
or initialize other atom quantities
@ -119,8 +140,8 @@ void AtomVecTemplate::create_atom_post(int ilocal)
void AtomVecTemplate::data_atom_post(int ilocal)
{
int molindex_one = molindex[ilocal];
int molatom_one = molatom[ilocal];
int molindex_one = --molindex[ilocal];
int molatom_one = --molatom[ilocal];
if (molindex_one < 0 || molindex_one >= nset)
error->one(FLERR,"Invalid template index in Atoms section of data file");

2
src/MOLECULE/atom_vec_template.h
View File

@ -31,6 +31,8 @@ class AtomVecTemplate : public AtomVec {
void grow_pointers();
void process_args(int, char **);
void create_atom_post(int);
void pack_data_pre(int);
void pack_data_post(int);
void data_atom_post(int);
private: