diff --git a/src/USER-MISC/Install.sh b/src/USER-MISC/Install.sh new file mode 100644 index 000000000..9d11561d8 --- /dev/null +++ b/src/USER-MISC/Install.sh @@ -0,0 +1,19 @@ +# Install/unInstall package files in LAMMPS + +if (test $1 = 1) then + + cp compute_temp_rotate.cpp .. + cp fix_addtorque.cpp .. + + cp compute_temp_rotate.h .. + cp fix_addtorque.h .. + +elif (test $1 = 0) then + + rm -f ../compute_temp_rotate.cpp + rm -f ../fix_addtorque.cpp + + rm -f ../compute_temp_rotate.h + rm -f ../fix_addtorque.h + +fi diff --git a/src/USER-MISC/README b/src/USER-MISC/README new file mode 100644 index 000000000..c75804f56 --- /dev/null +++ b/src/USER-MISC/README @@ -0,0 +1,20 @@ +The files in this directory are a potpourri of (mostly) unrelated +features contributed to LAMMPS by users. Each feature is a single +file (actually a *.cpp and *.h file). + +More information about each feature can be found by reading its doc +page in the LAMMPS doc directory. This link points to the doc +page for all LAMMPS commands: + +http://lammps.sandia.gov/doc/Section_commands.html#3_5\ + +User-contributed features are listed at the bottom of the fix, +compute, pair, etc sections. + +You should contact the author if you have specific questions about the +feature or its code. + +------------------------------------------------------------ + +compute temp/rotate, Laurent Joly (U Lyon, France), ljoly.ulyon at gmail.com, 8Aug11 +fix addtorque, Laurent Joly (U Lyon, France), ljoly.ulyon at gmail.com, 8Aug11 diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp new file mode 100644 index 000000000..5f2b640a6 --- /dev/null +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -0,0 +1,294 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Laurent Joly (U Lyon, France) +------------------------------------------------------------------------- */ + +#include "mpi.h" +#include "stdlib.h" +#include "string.h" +#include "compute_temp_rotate.h" +#include "atom.h" +#include "update.h" +#include "force.h" +#include "group.h" +#include "modify.h" +#include "fix.h" +#include "domain.h" +#include "lattice.h" +#include "error.h" +#include "memory.h" + +using namespace LAMMPS_NS; + +#define MIN(A,B) ((A) < (B)) ? (A) : (B) +#define MAX(A,B) ((A) > (B)) ? (A) : (B) + +/* ---------------------------------------------------------------------- */ + +ComputeTempRotate::ComputeTempRotate(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg != 3) error->all("Illegal compute temp/rotate command"); + + scalar_flag = vector_flag = 1; + size_vector = 6; + extscalar = 0; + extvector = 1; + tempflag = 1; + tempbias = 1; + + maxbias = 0; + vbiasall = NULL; + vector = new double[6]; +} + +/* ---------------------------------------------------------------------- */ + +ComputeTempRotate::~ComputeTempRotate() +{ + memory->destroy(vbiasall); + delete [] vector; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeTempRotate::init() +{ + fix_dof = 0; + for (int i = 0; i < modify->nfix; i++) + fix_dof += modify->fix[i]->dof(igroup); + dof_compute(); + + masstotal = group->mass(igroup); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeTempRotate::dof_compute() +{ + double natoms = group->count(igroup); + int nper = domain->dimension; + dof = nper * natoms; + dof -= extra_dof + fix_dof; + if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); + else tfactor = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +double ComputeTempRotate::compute_scalar() +{ + double vthermal[3]; + double vcm[3],xcm[3],inertia[3][3],angmom[3],omega[3]; + int xbox,ybox,zbox; + double dx,dy,dz; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + invoked_scalar = update->ntimestep; + + if (dynamic) masstotal = group->mass(igroup); + group->vcm(igroup,masstotal,vcm); + group->xcm(igroup,masstotal,xcm); + group->inertia(igroup,xcm,inertia); + group->angmom(igroup,xcm,angmom); + group->omega(angmom,inertia,omega); + + double **x = atom->x; + double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + int *image = atom->image; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + if (nlocal > maxbias) { + memory->destroy(vbiasall); + maxbias = atom->nmax; + memory->create(vbiasall,maxbias,3,"temp/rotate:vbiasall"); + } + + double t = 0.0; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = (x[i][0] + xbox*xprd) - xcm[0]; + dy = (x[i][1] + ybox*yprd) - xcm[1]; + dz = (x[i][2] + zbox*zprd) - xcm[2]; + vbiasall[i][0] = vcm[0] + dz*omega[1]-dy*omega[2]; + vbiasall[i][1] = vcm[1] + dx*omega[2]-dz*omega[0]; + vbiasall[i][2] = vcm[2] + dy*omega[0]-dx*omega[1]; + + vthermal[0] = v[i][0] - vbiasall[i][0]; + vthermal[1] = v[i][1] - vbiasall[i][1]; + vthermal[2] = v[i][2] - vbiasall[i][2]; + if (rmass) + t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] + + vthermal[2]*vthermal[2]) * rmass[i]; + else + t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] + + vthermal[2]*vthermal[2]) * mass[type[i]]; + } + + MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); + if (dynamic) dof_compute(); + scalar *= tfactor; + return scalar; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeTempRotate::compute_vector() +{ + int i; + double vthermal[3]; + double vcm[3],xcm[3],inertia[3][3],angmom[3],omega[3]; + int xbox,ybox,zbox; + double dx,dy,dz; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + invoked_vector = update->ntimestep; + + if (dynamic) masstotal = group->mass(igroup); + group->vcm(igroup,masstotal,vcm); + group->xcm(igroup,masstotal,xcm); + group->inertia(igroup,xcm,inertia); + group->angmom(igroup,xcm,angmom); + group->omega(angmom,inertia,omega); + + double **x = atom->x; + double **v = atom->v; + double *mass = atom->mass; + double *rmass = atom->rmass; + int *type = atom->type; + int *image = atom->image; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + if (nlocal > maxbias) { + memory->destroy(vbiasall); + maxbias = atom->nmax; + memory->create(vbiasall,maxbias,3,"temp/rotate:vbiasall"); + } + + double massone,t[6]; + for (i = 0; i < 6; i++) t[i] = 0.0; + + for (i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = (x[i][0] + xbox*xprd) - xcm[0]; + dy = (x[i][1] + ybox*yprd) - xcm[1]; + dz = (x[i][2] + zbox*zprd) - xcm[2]; + vbiasall[i][0] = vcm[0] + dz*omega[1]-dy*omega[2]; + vbiasall[i][1] = vcm[1] + dx*omega[2]-dz*omega[0]; + vbiasall[i][2] = vcm[2] + dy*omega[0]-dx*omega[1]; + + vthermal[0] = v[i][0] - vbiasall[i][0]; + vthermal[1] = v[i][1] - vbiasall[i][1]; + vthermal[2] = v[i][2] - vbiasall[i][2]; + + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + t[0] += massone * vthermal[0]*vthermal[0]; + t[1] += massone * vthermal[1]*vthermal[1]; + t[2] += massone * vthermal[2]*vthermal[2]; + t[3] += massone * vthermal[0]*vthermal[1]; + t[4] += massone * vthermal[0]*vthermal[2]; + t[5] += massone * vthermal[1]*vthermal[2]; + } + + MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world); + for (i = 0; i < 6; i++) vector[i] *= force->mvv2e; +} + +/* ---------------------------------------------------------------------- + remove velocity bias from atom I to leave thermal velocity +------------------------------------------------------------------------- */ + +void ComputeTempRotate::remove_bias(int i, double *v) +{ + v[0] -= vbiasall[i][0]; + v[1] -= vbiasall[i][1]; + v[2] -= vbiasall[i][2]; +} + +/* ---------------------------------------------------------------------- + remove velocity bias from all atoms to leave thermal velocity +------------------------------------------------------------------------- */ + +void ComputeTempRotate::remove_bias_all() +{ + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + v[i][0] -= vbiasall[i][0]; + v[i][1] -= vbiasall[i][1]; + v[i][2] -= vbiasall[i][2]; + } +} + +/* ---------------------------------------------------------------------- + add back in velocity bias to atom I removed by remove_bias() + assume remove_bias() was previously called +------------------------------------------------------------------------- */ + +void ComputeTempRotate::restore_bias(int i, double *v) +{ + v[0] += vbiasall[i][0]; + v[1] += vbiasall[i][1]; + v[2] += vbiasall[i][2]; +} + +/* ---------------------------------------------------------------------- + add back in velocity bias to all atoms removed by remove_bias_all() + assume remove_bias_all() was previously called +------------------------------------------------------------------------- */ + +void ComputeTempRotate::restore_bias_all() +{ + double **v = atom->v; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + v[i][0] += vbiasall[i][0]; + v[i][1] += vbiasall[i][1]; + v[i][2] += vbiasall[i][2]; + } +} + +/* ---------------------------------------------------------------------- */ + +double ComputeTempRotate::memory_usage() +{ + double bytes = maxbias * sizeof(double); + return bytes; +} diff --git a/src/USER-MISC/compute_temp_rotate.h b/src/USER-MISC/compute_temp_rotate.h new file mode 100644 index 000000000..c539f250f --- /dev/null +++ b/src/USER-MISC/compute_temp_rotate.h @@ -0,0 +1,54 @@ +/* ---------------------------------------------------------------------- + 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 COMPUTE_CLASS + +ComputeStyle(temp/rotate,ComputeTempRotate) + +#else + +#ifndef LMP_COMPUTE_TEMP_ROTATE_H +#define LMP_COMPUTE_TEMP_ROTATE_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeTempRotate : public Compute { + public: + ComputeTempRotate(class LAMMPS *, int, char **); + ~ComputeTempRotate(); + void init(); + double compute_scalar(); + void compute_vector(); + + void remove_bias(int, double *); + void remove_bias_all(); + void restore_bias(int, double *); + void restore_bias_all(); + double memory_usage(); + + private: + int fix_dof; + double tfactor,masstotal; + double **vbiasall; // stored velocity bias for all atoms + int maxbias; // size of vbiasall array + + void dof_compute(); //without virtual + +}; + +} + +#endif +#endif diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp new file mode 100644 index 000000000..11daa8757 --- /dev/null +++ b/src/USER-MISC/fix_addtorque.cpp @@ -0,0 +1,292 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Laurent Joly (U Lyon, France) +------------------------------------------------------------------------- */ + +#include "string.h" +#include "stdlib.h" +#include "fix_addtorque.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "domain.h" +#include "respa.h" +#include "input.h" +#include "variable.h" +#include "memory.h" +#include "error.h" +#include "group.h" +#include "force.h" + +using namespace LAMMPS_NS; + +enum{NONE,CONSTANT,EQUAL,ATOM}; + +/* ---------------------------------------------------------------------- */ + +FixAddTorque::FixAddTorque(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (narg != 6) error->all("Illegal fix addtorque command"); + + scalar_flag = 1; + vector_flag = 1; + size_vector = 3; + global_freq = 1; + extscalar = 1; + extvector = 1; + + xstr = ystr = zstr = NULL; + + if (strstr(arg[3],"v_") == arg[3]) { + int n = strlen(&arg[3][2]) + 1; + xstr = new char[n]; + strcpy(xstr,&arg[3][2]); + } else { + xvalue = atof(arg[3]); + xstyle = CONSTANT; + } + if (strstr(arg[4],"v_") == arg[4]) { + int n = strlen(&arg[4][2]) + 1; + ystr = new char[n]; + strcpy(ystr,&arg[4][2]); + } else { + yvalue = atof(arg[4]); + ystyle = CONSTANT; + } + if (strstr(arg[5],"v_") == arg[5]) { + int n = strlen(&arg[5][2]) + 1; + zstr = new char[n]; + strcpy(zstr,&arg[5][2]); + } else { + zvalue = atof(arg[5]); + zstyle = CONSTANT; + } + + force_flag = 0; + foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixAddTorque::~FixAddTorque() +{ + delete [] xstr; + delete [] ystr; + delete [] zstr; +} + +/* ---------------------------------------------------------------------- */ + +int FixAddTorque::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= THERMO_ENERGY; + mask |= POST_FORCE_RESPA; + mask |= MIN_POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixAddTorque::init() +{ + // check variables + + if (xstr) { + xvar = input->variable->find(xstr); + if (xvar < 0) error->all("Variable name for fix addtorque does not exist"); + if (input->variable->equalstyle(xvar)) xstyle = EQUAL; + else error->all("Variable for fix addtorque is invalid style"); + } + if (ystr) { + yvar = input->variable->find(ystr); + if (yvar < 0) error->all("Variable name for fix addtorque does not exist"); + if (input->variable->equalstyle(yvar)) ystyle = EQUAL; + else error->all("Variable for fix addtorque is invalid style"); + } + if (zstr) { + zvar = input->variable->find(zstr); + if (zvar < 0) error->all("Variable name for fix addtorque does not exist"); + if (input->variable->equalstyle(zvar)) zstyle = EQUAL; + else error->all("Variable for fix addtorque is invalid style"); + } + + if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) + varflag = EQUAL; + else varflag = CONSTANT; + + if (strcmp(update->integrate_style,"respa") == 0) + nlevels_respa = ((Respa *) update->integrate)->nlevels; +} + +/* ---------------------------------------------------------------------- */ + +void FixAddTorque::setup(int vflag) +{ + if (strcmp(update->integrate_style,"verlet") == 0) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixAddTorque::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixAddTorque::post_force(int vflag) +{ + double **x = atom->x; + double **f = atom->f; + int *mask = atom->mask; + int *type = atom->type; + int *image = atom->image; + double *mass = atom->mass; + double *rmass = atom->rmass; + int nlocal = atom->nlocal; + double mvv2e = force->mvv2e; + + int xbox,ybox,zbox; + double dx,dy,dz,vx,vy,vz,fx,fy,fz,massone,omegadotr; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + + double tcm[3],xcm[3],angmom[3],omega[3],itorque[3],domegadt[3],tlocal[3]; + double inertia[3][3]; + // foriginal[0] = "potential energy" for added force + // foriginal[123] = torque on atoms before extra force added + foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0; + force_flag = 0; + + if (varflag == EQUAL) { + // variable torque, wrap with clear/add + modify->clearstep_compute(); + if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar); + if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar); + if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar); + modify->addstep_compute(update->ntimestep + 1); + } + + atom->check_mass(); + double masstotal = group->mass(igroup); + group->xcm(igroup,masstotal,xcm); + group->inertia(igroup,xcm,inertia); + group->angmom(igroup,xcm,angmom); + group->omega(angmom,inertia,omega); + + tlocal[0] = tlocal[1] = tlocal[2] = 0.0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = (x[i][0] + xbox*xprd) - xcm[0]; + dy = (x[i][1] + ybox*yprd) - xcm[1]; + dz = (x[i][2] + zbox*zprd) - xcm[2]; + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + omegadotr = omega[0]*dx+omega[1]*dy+omega[2]*dz; + tlocal[0] += massone * omegadotr * (dy*omega[2] - dz*omega[1]); + tlocal[1] += massone * omegadotr * (dz*omega[0] - dx*omega[2]); + tlocal[2] += massone * omegadotr * (dx*omega[1] - dy*omega[0]); + } + MPI_Allreduce(tlocal,itorque,3,MPI_DOUBLE,MPI_SUM,world); + + tcm[0] = xvalue - mvv2e*itorque[0]; + tcm[1] = yvalue - mvv2e*itorque[1]; + tcm[2] = zvalue - mvv2e*itorque[2]; + group->omega(tcm,inertia,domegadt); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = (x[i][0] + xbox*xprd) - xcm[0]; + dy = (x[i][1] + ybox*yprd) - xcm[1]; + dz = (x[i][2] + zbox*zprd) - xcm[2]; + vx = mvv2e*(dz*omega[1]-dy*omega[2]); + vy = mvv2e*(dx*omega[2]-dz*omega[0]); + vz = mvv2e*(dy*omega[0]-dx*omega[1]); + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + fx = massone * (dz*domegadt[1]-dy*domegadt[2] + vz*omega[1]-vy*omega[2]); + fy = massone * (dx*domegadt[2]-dz*domegadt[0] + vx*omega[2]-vz*omega[0]); + fz = massone * (dy*domegadt[0]-dx*domegadt[1] + vy*omega[0]-vx*omega[1]); + + // potential energy = - x dot f + foriginal[0] -= fx*x[i][0] + fy*x[i][1] + fz*x[i][2]; + foriginal[1] += dy*f[i][2] - dz*f[i][1]; + foriginal[2] += dz*f[i][0] - dx*f[i][2]; + foriginal[3] += dx*f[i][1] - dy*f[i][0]; + f[i][0] += fx; + f[i][1] += fy; + f[i][2] += fz; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixAddTorque::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixAddTorque::min_post_force(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- + potential energy of added torque +------------------------------------------------------------------------- */ + +double FixAddTorque::compute_scalar() +{ + // only sum across procs one time + + if (force_flag == 0) { + MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world); + force_flag = 1; + } + return foriginal_all[0]; +} + +/* ---------------------------------------------------------------------- + return components of total torque on fix group before torque was changed +------------------------------------------------------------------------- */ + +double FixAddTorque::compute_vector(int n) +{ + // only sum across procs one time + + if (force_flag == 0) { + MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world); + force_flag = 1; + } + return foriginal_all[n+1]; +} diff --git a/src/USER-MISC/fix_addtorque.h b/src/USER-MISC/fix_addtorque.h new file mode 100644 index 000000000..238ed9f16 --- /dev/null +++ b/src/USER-MISC/fix_addtorque.h @@ -0,0 +1,54 @@ +/* ---------------------------------------------------------------------- + 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 FIX_CLASS + +FixStyle(addtorque,FixAddTorque) + +#else + +#ifndef LMP_FIX_ADDTORQUE_H +#define LMP_FIX_ADDTORQUE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixAddTorque : public Fix { + public: + FixAddTorque(class LAMMPS *, int, char **); + ~FixAddTorque(); + int setmask(); + void init(); + void setup(int); + void min_setup(int); + void post_force(int); + void post_force_respa(int, int, int); + void min_post_force(int); + double compute_scalar(); + double compute_vector(int); + + private: + double xvalue,yvalue,zvalue; + int varflag; + char *xstr,*ystr,*zstr; + int xvar,yvar,zvar,xstyle,ystyle,zstyle; + double foriginal[4],foriginal_all[4]; + int force_flag; + int nlevels_respa; +}; + +} + +#endif +#endif