Merge pull request #2149 from jtclemm/sort-atom-callbacks (0c23fcae) · Commits · 郑智淋 / lammps

src/atom.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@
		#include <climits>
		#include <cstdlib>
		#include <cstring>
		#include <algorithm>
		#include <string>
		#include "style_atom.h"
		#include "atom_vec.h"
		@@ -2260,7 +2261,9 @@ void Atom::add_callback(int flag)
		for (ifix = 0; ifix < modify->nfix; ifix++)
		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 (nextra_grow == nextra_grow_max) {
		@@ -2269,6 +2272,7 @@ void Atom::add_callback(int flag)
		}
		extra_grow[nextra_grow] = ifix;
		nextra_grow++;
		std::sort(extra_grow, extra_grow + nextra_grow);
		} else if (flag == 1) {
		if (nextra_restart == nextra_restart_max) {
		nextra_restart_max += DELTA;
		@@ -2276,6 +2280,7 @@ void Atom::add_callback(int flag)
		}
		extra_restart[nextra_restart] = ifix;
		nextra_restart++;
		std::sort(extra_restart, extra_restart + nextra_restart);
		} else if (flag == 2) {
		if (nextra_border == nextra_border_max) {
		nextra_border_max += DELTA;
		@@ -2283,6 +2288,7 @@ void Atom::add_callback(int flag)
		}
		extra_border[nextra_border] = ifix;
		nextra_border++;
		std::sort(extra_border, extra_border + nextra_border);
		}
		}