mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1606 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
8d4819a04d
commit
c939c91289
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@ -6,7 +6,6 @@ if ($1 == 1) then
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cp atom_vec_granular.cpp ..
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cp fix_freeze.cpp ..
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cp fix_nve_gran.cpp ..
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cp fix_pour.cpp ..
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cp fix_wall_gran.cpp ..
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cp pair_gran_hertzian.cpp ..
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@ -15,7 +14,6 @@ if ($1 == 1) then
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cp atom_vec_granular.h ..
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cp fix_freeze.h ..
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cp fix_nve_gran.h ..
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cp fix_pour.h ..
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cp fix_wall_gran.h ..
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cp pair_gran_hertzian.h ..
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@ -29,7 +27,6 @@ else if ($1 == 0) then
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rm ../atom_vec_granular.cpp
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rm ../fix_freeze.cpp
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rm ../fix_nve_gran.cpp
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rm ../fix_pour.cpp
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rm ../fix_wall_gran.cpp
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rm ../pair_gran_hertzian.cpp
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@ -38,7 +35,6 @@ else if ($1 == 0) then
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rm ../atom_vec_granular.h
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rm ../fix_freeze.h
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rm ../fix_nve_gran.h
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rm ../fix_pour.h
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rm ../fix_wall_gran.h
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rm ../pair_gran_hertzian.h
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@ -1,141 +0,0 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "stdio.h"
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#include "string.h"
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#include "fix_nve_gran.h"
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#include "atom.h"
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#include "update.h"
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#include "force.h"
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#include "domain.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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// moments of inertia for sphere and disk
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#define INERTIA3D 0.4
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#define INERTIA2D 0.5
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/* ---------------------------------------------------------------------- */
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FixNVEGran::FixNVEGran(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 3) error->all("Illegal fix nve/gran command");
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if (!atom->xorient_flag || !atom->omega_flag || !atom->torque_flag)
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error->all("Fix nve/gran requires atom attributes "
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"xorient, omega, torque");
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}
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/* ---------------------------------------------------------------------- */
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int FixNVEGran::setmask()
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{
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int mask = 0;
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mask |= INITIAL_INTEGRATE;
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mask |= FINAL_INTEGRATE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixNVEGran::init()
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{
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dtv = update->dt;
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dtf = 0.5 * update->dt * force->ftm2v;
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if (domain->dimension == 3) dtfrotate = dtf / INERTIA3D;
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else dtfrotate = dtf / INERTIA2D;
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}
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/* ---------------------------------------------------------------------- */
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void FixNVEGran::initial_integrate(int vflag)
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{
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double dtfm;
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double **x = atom->x;
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double **v = atom->v;
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double **f = atom->f;
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double **xorient = atom->xorient;
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double **omega = atom->omega;
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double **torque = atom->torque;
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double *rmass = atom->rmass;
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double *radius = atom->radius;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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dtfm = dtf / rmass[i];
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v[i][0] += dtfm * f[i][0];
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v[i][1] += dtfm * f[i][1];
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v[i][2] += dtfm * f[i][2];
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x[i][0] += dtv * v[i][0];
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x[i][1] += dtv * v[i][1];
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x[i][2] += dtv * v[i][2];
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dtfm = dtfrotate / (radius[i]*radius[i]*rmass[i]);
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omega[i][0] += dtfm * torque[i][0];
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omega[i][1] += dtfm * torque[i][1];
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omega[i][2] += dtfm * torque[i][2];
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xorient[i][0] += dtv * omega[i][0];
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xorient[i][1] += dtv * omega[i][1];
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xorient[i][2] += dtv * omega[i][2];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixNVEGran::final_integrate()
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{
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double dtfm;
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double **v = atom->v;
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double **f = atom->f;
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double **omega = atom->omega;
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double **torque = atom->torque;
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double *rmass = atom->rmass;
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double *radius = atom->radius;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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dtfm = dtf / rmass[i];
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v[i][0] += dtfm * f[i][0];
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v[i][1] += dtfm * f[i][1];
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v[i][2] += dtfm * f[i][2];
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dtfm = dtfrotate / (radius[i]*radius[i]*rmass[i]);
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omega[i][0] += dtfm * torque[i][0];
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omega[i][1] += dtfm * torque[i][1];
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omega[i][2] += dtfm * torque[i][2];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixNVEGran::reset_dt()
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{
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dtv = update->dt;
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dtf = 0.5 * update->dt * force->ftm2v;
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if (domain->dimension == 3) dtfrotate = dtf / INERTIA3D;
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else dtfrotate = dtf / INERTIA2D;
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}
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@ -1,36 +0,0 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef FIX_NVE_GRAN_H
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#define FIX_NVE_GRAN_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixNVEGran : public Fix {
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public:
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FixNVEGran(class LAMMPS *, int, char **);
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int setmask();
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void init();
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void initial_integrate(int);
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void final_integrate();
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void reset_dt();
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private:
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double dtv,dtf,dtfrotate;
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};
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}
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#endif
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@ -21,7 +21,6 @@ AtomStyle(granular,AtomVecGranular)
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#ifdef FixInclude
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#include "fix_freeze.h"
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#include "fix_nve_gran.h"
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#include "fix_pour.h"
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#include "fix_shear_history.h"
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#include "fix_wall_gran.h"
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@ -29,7 +28,6 @@ AtomStyle(granular,AtomVecGranular)
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#ifdef FixClass
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FixStyle(freeze,FixFreeze)
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FixStyle(nve/gran,FixNVEGran)
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FixStyle(pour,FixPour)
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FixStyle(SHEAR_HISTORY,FixShearHistory)
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FixStyle(wall/gran,FixWallGran)
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