(3c7f2e4e) · Commits · 郑智淋 / lammps

src/COLLOID/pair_lubricate.cpp

+6 −16

Original line number	Diff line number	Diff line
		@@ -90,7 +90,6 @@ void PairLubricate::compute(int eflag, int vflag)
		int *type = atom->type;
		int nlocal = atom->nlocal;
		int newton_pair = force->newton_pair;
		int omega_flag = atom->omega_flag;
		double vxmu2f = force->vxmu2f;

		double prethermostat = sqrt(2.0 * force->boltz * t_target / update->dt);
		@@ -390,12 +389,16 @@ void PairLubricate::coeff(int narg, char **arg)

		void PairLubricate::init_style()
		{
		if (!atom->quat_flag \|\| !atom->torque_flag \|\| !atom->avec->shape_type)
		error->all("Pair lubricate requires atom attributes quat, torque, shape");
		if (!atom->torque_flag \|\| !atom->avec->shape_type)
		error->all("Pair lubricate requires atom attributes torque and shape");
		if (atom->radius_flag \|\| atom->rmass_flag)
		error->all("Pair lubricate cannot be used with atom attributes "
		"diameter or rmass");

		if (atom->omega_flag) omega_flag = 1;
		else if (atom->angmom_flag) omega_flag = 0;
		else error->all("Pair lubricate requires atom attribute omega or angmom");

		// insure all particle shapes are finite-size, spherical, and monodisperse

		double value = atom->shape[1][0];
		@@ -414,19 +417,6 @@ void PairLubricate::init_style()

		double PairLubricate::init_one(int i, int j)
		{
		// insure mono-dispersity when i = j if non-zero cutoff
		// cannot do this in init_style() b/c cut[][] may not be set (in error)

		if (i == j && cut[i][i] > 0.0) {
		for (int m = 1; m <= atom->ntypes; m++) {
		if (cut[m][m] > 0.0) {
		if (atom->shape[i][0] != atom->shape[m][0])
		error->all("Pair lubricate requires mono-disperse particles");
		break;
		}
		}
		}

		if (setflag[i][j] == 0) {
		cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
		cut[i][j] = mix_distance(cut[i][i],cut[j][j]);

src/COLLOID/pair_lubricate.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -36,7 +36,7 @@ class PairLubricate : public Pair {
		double cut_inner_global,cut_global;
		double t_target,mu;
		int flag1,flag2,flag3,flag4;
		int seed;
		int seed,omega_flag;
		double cut_inner,cut;

		class RanMars *random;

src/style_meam.h

+0 −20

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.
		------------------------------------------------------------------------- */

		#ifdef PairInclude
		#include "pair_meam.h"
		#endif

		#ifdef PairClass
		PairStyle(meam,PairMEAM)
		#endif

src/style_poems.h

+0 −20

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.
		------------------------------------------------------------------------- */

		#ifdef FixInclude
		#include "fix_poems.h"
		#endif

		#ifdef FixClass
		FixStyle(poems,FixPOEMS)
		#endif

src/style_user_ackland.h

+0 −20

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.
		------------------------------------------------------------------------- */

		#ifdef ComputeInclude
		#include "compute_ackland_atom.h"
		#endif

		#ifdef ComputeClass
		ComputeStyle(ackland/atom,ComputeAcklandAtom)
		#endif

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