(972f8a08) · Commits · 郑智淋 / lammps

src/compute_ke.cpp

0 → 100644

+74 −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 "mpi.h"
		#include "compute_ke.h"
		#include "atom.h"
		#include "force.h"
		#include "domain.h"
		#include "group.h"
		#include "error.h"

		using namespace LAMMPS_NS;

		#define INVOKED_SCALAR 1

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

		ComputeKE::ComputeKE(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg)
		{
		if (narg != 3) error->all("Illegal compute ke command");

		scalar_flag = 1;
		extscalar = 1;
		}

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

		void ComputeKE::init()
		{
		pfactor = 0.5 * force->mvv2e;
		}

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

		double ComputeKE::compute_scalar()
		{
		invoked \|= INVOKED_SCALAR;

		double **v = atom->v;
		double *rmass = atom->rmass;
		double *mass = atom->mass;
		int *mask = atom->mask;
		int *type = atom->type;
		int nlocal = atom->nlocal;

		double ke = 0.0;

		if (mass) {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		ke += mass[type[i]] *
		(v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2]);

		} else {
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		ke += rmass[i] * (v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2]);
		}

		MPI_Allreduce(&ke,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
		scalar *= pfactor;
		return scalar;
		}

src/compute_ke.h

0 → 100644

+33 −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.
		------------------------------------------------------------------------- */

		#ifndef COMPUTE_KE_H
		#define COMPUTE_KE_H

		#include "compute.h"

		namespace LAMMPS_NS {

		class ComputeKE : public Compute {
		public:
		ComputeKE(class LAMMPS , int, char *);
		void init();
		double compute_scalar();

		private:
		double pfactor;
		};

		}

		#endif

src/style.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -80,6 +80,7 @@ CommandStyle(write_restart,WriteRestart)
		#include "compute_coord_atom.h"
		#include "compute_displace_atom.h"
		#include "compute_group_group.h"
		#include "compute_ke.h"
		#include "compute_ke_atom.h"
		#include "compute_pe.h"
		#include "compute_pe_atom.h"
		@@ -101,6 +102,7 @@ ComputeStyle(centro/atom,ComputeCentroAtom)
		ComputeStyle(coord/atom,ComputeCoordAtom)
		ComputeStyle(displace/atom,ComputeDisplaceAtom)
		ComputeStyle(group/group,ComputeGroupGroup)
		ComputeStyle(ke,ComputeKE)
		ComputeStyle(ke/atom,ComputeKEAtom)
		ComputeStyle(pe,ComputePE)
		ComputeStyle(pe/atom,ComputePEAtom)

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