add new imbalance module store, which allows to store weights in an atom property (0902b600) · Commits · 郑智淋 / lammps

src/balance.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -34,6 +34,7 @@
		#include "imbalance_group.h"
		#include "imbalance_time.h"
		#include "imbalance_neigh.h"
		#include "imbalance_store.h"
		#include "imbalance_var.h"

		#include "fix_store.h"
		@@ -247,6 +248,10 @@ void Balance::command(int narg, char **arg)
		imb = new ImbalanceVar(lmp);
		nopt = imb->options(narg-iarg,arg+iarg+2);
		imbalance[nimbalance] = imb;
		} else if (strcmp(arg[iarg+1],"store") == 0) {
		imb = new ImbalanceStore(lmp);
		nopt = imb->options(narg-iarg,arg+iarg+2);
		imbalance[nimbalance] = imb;
		} else {
		error->all(FLERR,"Unknown balance weight method");
		}

src/fix_balance.cpp

+5 −0

Original line number	Diff line number	Diff line
		@@ -30,6 +30,7 @@
		#include "imbalance_group.h"
		#include "imbalance_time.h"
		#include "imbalance_neigh.h"
		#include "imbalance_store.h"
		#include "imbalance_var.h"

		#include "fix_store.h"
		@@ -127,6 +128,10 @@ FixBalance::FixBalance(LAMMPS lmp, int narg, char *arg) :
		imb = new ImbalanceVar(lmp);
		nopt = imb->options(narg-iarg,arg+iarg+2);
		imbalance[nimbalance] = imb;
		} else if (strcmp(arg[iarg+1],"store") == 0) {
		imb = new ImbalanceStore(lmp);
		nopt = imb->options(narg-iarg,arg+iarg+2);
		imbalance[nimbalance] = imb;
		} else {
		error->all(FLERR,"Unknown balance weight method");
		}

src/imbalance_store.cpp

0 → 100644

+60 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include <string.h>
		#include "pointers.h"
		#include "imbalance_store.h"
		#include "atom.h"
		#include "error.h"
		#include "input.h"

		using namespace LAMMPS_NS;

		int ImbalanceStore::options(int narg, char **arg)
		{
		Error *error = _lmp->error;

		if (narg < 1) error->all(FLERR,"Illegal balance weight command");
		int len = strlen(arg[0])+1;
		_name = new char[len];
		memcpy(_name,arg[0],len);

		return 1;
		}

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

		void ImbalanceStore::compute(double *weight)
		{
		if (_name) {
		int dflag = 0;
		int idx = _lmp->atom->find_custom(_name,dflag);

		// property does not exist
		if (idx < 0 \|\| dflag != 1) return;

		double *prop = _lmp->atom->dvector[idx];
		const int nlocal = _lmp->atom->nlocal;

		for (int i = 0; i < nlocal; ++i)
		prop[i] = weight[i];
		}
		}

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

		void ImbalanceStore::info(FILE *fp)
		{
		if (_name)
		fprintf(fp," storing weight in atom property d_%s\n",_name);
		}

src/imbalance_store.h

0 → 100644

+42 −0

Original line number	Diff line number	Diff line
		/* -- c++ -- ----------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#ifndef LMP_IMBALANCE_STORE_H
		#define LMP_IMBALANCE_STORE_H

		#include "imbalance.h"

		namespace LAMMPS_NS {

		class ImbalanceStore : public Imbalance {
		public:
		ImbalanceStore(LAMMPS *lmp) : Imbalance(lmp), _name(0) {};
		virtual ~ImbalanceStore() { delete[] _name; };

		// internal data members
		private:
		char *_name; // property name

		// required member functions
		public:
		// parse options. return number of arguments consumed.
		virtual int options(int narg, char **arg);
		// compute per-atom imbalance and apply to weight array
		virtual void compute(double *weight);
		// print information about the state of this imbalance compute (required)
		virtual void info(FILE *fp);
		};

		}

		#endif

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