From c939c912894036596019d49cd65bffb33a2ece2c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 17 Mar 2008 23:23:24 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1606 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/GRANULAR/Install.csh | 4 - src/GRANULAR/fix_nve_gran.cpp | 141 ---------------------------------- src/GRANULAR/fix_nve_gran.h | 36 --------- src/GRANULAR/style_granular.h | 2 - 4 files changed, 183 deletions(-) delete mode 100644 src/GRANULAR/fix_nve_gran.cpp delete mode 100644 src/GRANULAR/fix_nve_gran.h diff --git a/src/GRANULAR/Install.csh b/src/GRANULAR/Install.csh index 8a5d4efefa..9393358d43 100644 --- a/src/GRANULAR/Install.csh +++ b/src/GRANULAR/Install.csh @@ -6,7 +6,6 @@ if ($1 == 1) then cp atom_vec_granular.cpp .. cp fix_freeze.cpp .. - cp fix_nve_gran.cpp .. cp fix_pour.cpp .. cp fix_wall_gran.cpp .. cp pair_gran_hertzian.cpp .. @@ -15,7 +14,6 @@ if ($1 == 1) then cp atom_vec_granular.h .. cp fix_freeze.h .. - cp fix_nve_gran.h .. cp fix_pour.h .. cp fix_wall_gran.h .. cp pair_gran_hertzian.h .. @@ -29,7 +27,6 @@ else if ($1 == 0) then rm ../atom_vec_granular.cpp rm ../fix_freeze.cpp - rm ../fix_nve_gran.cpp rm ../fix_pour.cpp rm ../fix_wall_gran.cpp rm ../pair_gran_hertzian.cpp @@ -38,7 +35,6 @@ else if ($1 == 0) then rm ../atom_vec_granular.h rm ../fix_freeze.h - rm ../fix_nve_gran.h rm ../fix_pour.h rm ../fix_wall_gran.h rm ../pair_gran_hertzian.h diff --git a/src/GRANULAR/fix_nve_gran.cpp b/src/GRANULAR/fix_nve_gran.cpp deleted file mode 100644 index c196c0befb..0000000000 --- a/src/GRANULAR/fix_nve_gran.cpp +++ /dev/null @@ -1,141 +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. -------------------------------------------------------------------------- */ - -#include "stdio.h" -#include "string.h" -#include "fix_nve_gran.h" -#include "atom.h" -#include "update.h" -#include "force.h" -#include "domain.h" -#include "error.h" - -using namespace LAMMPS_NS; - -// moments of inertia for sphere and disk - -#define INERTIA3D 0.4 -#define INERTIA2D 0.5 - -/* ---------------------------------------------------------------------- */ - -FixNVEGran::FixNVEGran(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) -{ - if (narg != 3) error->all("Illegal fix nve/gran command"); - - if (!atom->xorient_flag || !atom->omega_flag || !atom->torque_flag) - error->all("Fix nve/gran requires atom attributes " - "xorient, omega, torque"); -} - -/* ---------------------------------------------------------------------- */ - -int FixNVEGran::setmask() -{ - int mask = 0; - mask |= INITIAL_INTEGRATE; - mask |= FINAL_INTEGRATE; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixNVEGran::init() -{ - dtv = update->dt; - dtf = 0.5 * update->dt * force->ftm2v; - if (domain->dimension == 3) dtfrotate = dtf / INERTIA3D; - else dtfrotate = dtf / INERTIA2D; -} - -/* ---------------------------------------------------------------------- */ - -void FixNVEGran::initial_integrate(int vflag) -{ - double dtfm; - - double **x = atom->x; - double **v = atom->v; - double **f = atom->f; - double **xorient = atom->xorient; - double **omega = atom->omega; - double **torque = atom->torque; - double *rmass = atom->rmass; - double *radius = atom->radius; - int *mask = atom->mask; - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - dtfm = dtf / rmass[i]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; - x[i][0] += dtv * v[i][0]; - x[i][1] += dtv * v[i][1]; - x[i][2] += dtv * v[i][2]; - - dtfm = dtfrotate / (radius[i]*radius[i]*rmass[i]); - omega[i][0] += dtfm * torque[i][0]; - omega[i][1] += dtfm * torque[i][1]; - omega[i][2] += dtfm * torque[i][2]; - xorient[i][0] += dtv * omega[i][0]; - xorient[i][1] += dtv * omega[i][1]; - xorient[i][2] += dtv * omega[i][2]; - } - } -} - -/* ---------------------------------------------------------------------- */ - -void FixNVEGran::final_integrate() -{ - double dtfm; - - double **v = atom->v; - double **f = atom->f; - double **omega = atom->omega; - double **torque = atom->torque; - double *rmass = atom->rmass; - double *radius = atom->radius; - int *mask = atom->mask; - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - dtfm = dtf / rmass[i]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; - - dtfm = dtfrotate / (radius[i]*radius[i]*rmass[i]); - omega[i][0] += dtfm * torque[i][0]; - omega[i][1] += dtfm * torque[i][1]; - omega[i][2] += dtfm * torque[i][2]; - } - } -} - -/* ---------------------------------------------------------------------- */ - -void FixNVEGran::reset_dt() -{ - dtv = update->dt; - dtf = 0.5 * update->dt * force->ftm2v; - if (domain->dimension == 3) dtfrotate = dtf / INERTIA3D; - else dtfrotate = dtf / INERTIA2D; -} - diff --git a/src/GRANULAR/fix_nve_gran.h b/src/GRANULAR/fix_nve_gran.h deleted file mode 100644 index 4aa111ffb8..0000000000 --- a/src/GRANULAR/fix_nve_gran.h +++ /dev/null @@ -1,36 +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. -------------------------------------------------------------------------- */ - -#ifndef FIX_NVE_GRAN_H -#define FIX_NVE_GRAN_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixNVEGran : public Fix { - public: - FixNVEGran(class LAMMPS *, int, char **); - int setmask(); - void init(); - void initial_integrate(int); - void final_integrate(); - void reset_dt(); - - private: - double dtv,dtf,dtfrotate; -}; - -} - -#endif diff --git a/src/GRANULAR/style_granular.h b/src/GRANULAR/style_granular.h index 5e89edb020..4681b8da9f 100644 --- a/src/GRANULAR/style_granular.h +++ b/src/GRANULAR/style_granular.h @@ -21,7 +21,6 @@ AtomStyle(granular,AtomVecGranular) #ifdef FixInclude #include "fix_freeze.h" -#include "fix_nve_gran.h" #include "fix_pour.h" #include "fix_shear_history.h" #include "fix_wall_gran.h" @@ -29,7 +28,6 @@ AtomStyle(granular,AtomVecGranular) #ifdef FixClass FixStyle(freeze,FixFreeze) -FixStyle(nve/gran,FixNVEGran) FixStyle(pour,FixPour) FixStyle(SHEAR_HISTORY,FixShearHistory) FixStyle(wall/gran,FixWallGran)