Merge pull request #340 from stanmoore1/fix_rx_neighborlist (8c5b1089) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_rx.cpp

+19 −4

Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@
		#include "domain.h"
		#include "neighbor.h"
		#include "neigh_list.h"
		#include "neigh_request.h"
		#include "math_special.h"
		#include "pair_dpd_fdt_energy.h"

		@@ -640,6 +641,20 @@ void FixRX::init()
		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"eos/table/rx") == 0) eos_flag = true;
		if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified");

		// need a half neighbor list
		// built whenever re-neighboring occurs

		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->pair = 0;
		neighbor->requests[irequest]->fix = 1;
		}

		/* ---------------------------------------------------------------------- */

		void FixRX::init_list(int, class NeighList* ptr)
		{
		this->list = ptr;
		}

		/* ---------------------------------------------------------------------- */
		@@ -1685,10 +1700,10 @@ void FixRX::computeLocalTemperature()
		sumWeights = new double[sumWeightsCt];
		memset(sumWeights, 0, sizeof(double)*sumWeightsCt);

		inum = pairDPDE->list->inum;
		ilist = pairDPDE->list->ilist;
		numneigh = pairDPDE->list->numneigh;
		firstneigh = pairDPDE->list->firstneigh;
		inum = list->inum;
		ilist = list->ilist;
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		// loop over neighbors of my atoms
		for (ii = 0; ii < inum; ii++) {

+3 −0

Original line number	Diff line number	Diff line
		@@ -34,6 +34,7 @@ class FixRX : public Fix {
		int setmask();
		void post_constructor();
		virtual void init();
		void init_list(int, class NeighList *);
		virtual void setup_pre_force(int);
		virtual void pre_force(int);

		@@ -43,6 +44,8 @@ class FixRX : public Fix {
		int pack_forward_comm(int , int , double , int, int *);
		void unpack_forward_comm(int , int , double *);

		class NeighList *list;

		double tmpArg;

		int *mol2param; // mapping from molecule to parameters