From 3c7f2e4e9716675696300d13ae8b8eabda481660 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 2 Jul 2009 23:25:23 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2985 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/COLLOID/pair_lubricate.cpp | 22 ++++++---------------- src/COLLOID/pair_lubricate.h | 2 +- src/style_meam.h | 20 -------------------- src/style_poems.h | 20 -------------------- src/style_user_ackland.h | 20 -------------------- src/style_user_ewaldn.h | 30 ------------------------------ 6 files changed, 7 insertions(+), 107 deletions(-) diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 1bf9cb4e31..7fe40b3a41 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -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]); diff --git a/src/COLLOID/pair_lubricate.h b/src/COLLOID/pair_lubricate.h index e7db8ab576..dca8f7f1d2 100644 --- a/src/COLLOID/pair_lubricate.h +++ b/src/COLLOID/pair_lubricate.h @@ -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; diff --git a/src/style_meam.h b/src/style_meam.h index 221a363f11..e69de29bb2 100644 --- a/src/style_meam.h +++ b/src/style_meam.h @@ -1,20 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 diff --git a/src/style_poems.h b/src/style_poems.h index 0434d02bf8..e69de29bb2 100644 --- a/src/style_poems.h +++ b/src/style_poems.h @@ -1,20 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 diff --git a/src/style_user_ackland.h b/src/style_user_ackland.h index 6e7483a9f7..e69de29bb2 100644 --- a/src/style_user_ackland.h +++ b/src/style_user_ackland.h @@ -1,20 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 diff --git a/src/style_user_ewaldn.h b/src/style_user_ewaldn.h index 3eafa50744..e69de29bb2 100644 --- a/src/style_user_ewaldn.h +++ b/src/style_user_ewaldn.h @@ -1,30 +0,0 @@ -/* ---------------------------------------------------------------------- - 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 KSpaceInclude -#include "ewald_n.h" -#endif - -#ifdef KSpaceClass -KSpaceStyle(ewald/n,EwaldN) -#endif - -#ifdef PairInclude -#include "pair_buck_coul.h" -#include "pair_lj_coul.h" -#endif - -#ifdef PairClass -PairStyle(buck/coul,PairBuckCoul) -PairStyle(lj/coul,PairLJCoul) -#endif