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

Merge remote-tracking branch 'github/master' into feature-cnt

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-06-12 08:25:52 -04:00
parent 2b49d2398c 0c23fcae91
commit e3f8af6cec
1 changed files with 7 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/atom.cpp
View File

@ -16,6 +16,7 @@
#include <climits> #include <climits>
#include <cstdlib> #include <cstdlib>
#include <cstring> #include <cstring>
#include <algorithm>
#include <string> #include <string>
#include "style_atom.h" #include "style_atom.h"
#include "atom_vec.h" #include "atom_vec.h"
@ -2278,7 +2279,9 @@ void Atom::add_callback(int flag)
for (ifix = 0; ifix < modify->nfix; ifix++) for (ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix] == NULL) break; if (modify->fix[ifix] == NULL) break;
// add callback to lists, reallocating if necessary // add callback to lists and sort, reallocating if necessary
// sorting is required in cases where fixes were replaced as it ensures atom
// data is read/written/transfered in the same order that fixes are called
if (flag == 0) { if (flag == 0) {
if (nextra_grow == nextra_grow_max) { if (nextra_grow == nextra_grow_max) {
@ -2287,6 +2290,7 @@ void Atom::add_callback(int flag)
} }
extra_grow[nextra_grow] = ifix; extra_grow[nextra_grow] = ifix;
nextra_grow++; nextra_grow++;
std::sort(extra_grow, extra_grow + nextra_grow);
} else if (flag == 1) { } else if (flag == 1) {
if (nextra_restart == nextra_restart_max) { if (nextra_restart == nextra_restart_max) {
nextra_restart_max += DELTA; nextra_restart_max += DELTA;
@ -2294,6 +2298,7 @@ void Atom::add_callback(int flag)
} }
extra_restart[nextra_restart] = ifix; extra_restart[nextra_restart] = ifix;
nextra_restart++; nextra_restart++;
std::sort(extra_restart, extra_restart + nextra_restart);
} else if (flag == 2) { } else if (flag == 2) {
if (nextra_border == nextra_border_max) { if (nextra_border == nextra_border_max) {
nextra_border_max += DELTA; nextra_border_max += DELTA;
@ -2301,6 +2306,7 @@ void Atom::add_callback(int flag)
} }
extra_border[nextra_border] = ifix; extra_border[nextra_border] = ifix;
nextra_border++; nextra_border++;
std::sort(extra_border, extra_border + nextra_border);
} }
} }