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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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16
src/USER-MISC/fix_addtorque.cpp
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@ -5,7 +5,7 @@
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
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.
@ -75,7 +75,7 @@ FixAddTorque::FixAddTorque(LAMMPS *lmp, int narg, char **arg) :
zvalue = atof(arg[5]);
zstyle = CONSTANT;
}
force_flag = 0;
foriginal[0] = foriginal[1] = foriginal[2] = foriginal[3] = 0.0;
}
@ -167,7 +167,7 @@ void FixAddTorque::post_force(int vflag)
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;
@ -180,7 +180,7 @@ void FixAddTorque::post_force(int vflag)
// 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();
@ -189,7 +189,7 @@ void FixAddTorque::post_force(int vflag)
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);
@ -214,12 +214,12 @@ void FixAddTorque::post_force(int vflag)
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;
@ -236,7 +236,7 @@ void FixAddTorque::post_force(int vflag)
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];