(6346e486) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+2 −8

Original line number	Diff line number	Diff line
		@@ -161,10 +161,7 @@ double ComputeTempAsphere::compute_scalar()
		invoked_scalar = update->ntimestep;

		if (tempbias) {
		if (!(tbias->invoked_flag & INVOKED_SCALAR)) {
		tbias->compute_scalar();
		tbias->invoked_flag \|= INVOKED_SCALAR;
		}
		if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
		tbias->remove_bias_all();
		}

		@@ -221,10 +218,7 @@ void ComputeTempAsphere::compute_vector()
		invoked_vector = update->ntimestep;

		if (tempbias) {
		if (!(tbias->invoked_flag & INVOKED_VECTOR)) {
		tbias->compute_vector();
		tbias->invoked_flag \|= INVOKED_VECTOR;
		}
		if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
		tbias->remove_bias_all();
		}

+3 −6

Original line number	Diff line number	Diff line
		@@ -174,10 +174,9 @@ double ComputePressure::compute_scalar()

		double t;
		if (keflag) {
		if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
		if (temperature->invoked_scalar == update->ntimestep)
		t = temperature->compute_scalar();
		temperature->invoked_flag \|= INVOKED_SCALAR;
		} else t = temperature->scalar;
		else t = temperature->scalar;
		}

		if (dimension == 3) {
		@@ -216,10 +215,8 @@ void ComputePressure::compute_vector()

		double *ke_tensor;
		if (keflag) {
		if (!(temperature->invoked_flag & INVOKED_VECTOR)) {
		if (temperature->invoked_vector != update->ntimestep)
		temperature->compute_vector();
		temperature->invoked_flag \|= INVOKED_VECTOR;
		}
		ke_tensor = temperature->vector;
		}

+2 −8

Original line number	Diff line number	Diff line
		@@ -242,10 +242,7 @@ double ComputeTempSphere::compute_scalar()
		invoked_scalar = update->ntimestep;

		if (tempbias) {
		if (!(tbias->invoked_flag & INVOKED_SCALAR)) {
		tbias->compute_scalar();
		tbias->invoked_flag \|= INVOKED_SCALAR;
		}
		if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
		tbias->remove_bias_all();
		}

		@@ -329,10 +326,7 @@ void ComputeTempSphere::compute_vector()
		invoked_vector = update->ntimestep;

		if (tempbias) {
		if (!(tbias->invoked_flag & INVOKED_VECTOR)) {
		tbias->compute_vector();
		tbias->invoked_flag \|= INVOKED_VECTOR;
		}
		if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
		tbias->remove_bias_all();
		}

+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

+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