Merge pull request #1759 from akohlmey/hybrid-exclusion-bugfix (2bbf5207) · Commits · 郑智淋 / lammps

src/neighbor.cpp

+27 −3

Original line number	Original line	Diff line number	Diff line
	@@ -34,6 +34,7 @@
	#include "comm.h"		#include "comm.h"
	#include "force.h"		#include "force.h"
	#include "pair.h"		#include "pair.h"
			#include "pair_hybrid.h"
	#include "domain.h"		#include "domain.h"
	#include "group.h"		#include "group.h"
	#include "modify.h"		#include "modify.h"
	@@ -374,9 +375,32 @@ void Neighbor::init()
	special_flag[3] = 1;		special_flag[3] = 1;
	else special_flag[3] = 2;		else special_flag[3] = 2;

	if (force->kspace \|\| force->pair_match("coul/wolf",0) \|\|		// We cannot remove special neighbors with kspace or kspace-like pair styles
	force->pair_match("coul/dsf",0) \|\| force->pair_match("thole",0))		// as the exclusion needs to remove the full coulomb and not the damped interaction.
			// Special treatment is required for hybrid pair styles since Force::pair_match()
			// will only return a non-NULL pointer if there is only one substyle of the kind.

			if (force->kspace) {
			special_flag[1] = special_flag[2] = special_flag[3] = 2;
			} else {
			PairHybrid ph = reinterpret_cast<PairHybrid >(force->pair_match("^hybrid",0));
			if (ph) {
			int flag=0;
			for (int isub=0; isub < ph->nstyles; ++isub) {
			if (force->pair_match("coul/wolf",0,isub)
			\|\| force->pair_match("coul/dsf",0,isub)
			\|\| force->pair_match("thole",0,isub))
			++flag;
			}
			if (flag)
	special_flag[1] = special_flag[2] = special_flag[3] = 2;		special_flag[1] = special_flag[2] = special_flag[3] = 2;
			} else {
			if (force->pair_match("coul/wolf",0)
			\|\| force->pair_match("coul/dsf",0)
			\|\| force->pair_match("thole",0))
			special_flag[1] = special_flag[2] = special_flag[3] = 2;
			}
			}

	// maxwt = max multiplicative factor on atom indices stored in neigh list		// maxwt = max multiplicative factor on atom indices stored in neigh list

src/pair_hybrid.h

+1 −0

Original line number	Original line	Diff line number	Diff line
	@@ -29,6 +29,7 @@ class PairHybrid : public Pair {
	friend class FixIntel;		friend class FixIntel;
	friend class FixOMP;		friend class FixOMP;
	friend class Force;		friend class Force;
			friend class Neighbor;
	friend class Respa;		friend class Respa;
	friend class Info;		friend class Info;
	friend class PairDeprecated;		friend class PairDeprecated;

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