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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6026 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-28 16:16:54 +00:00
parent e0471a3963
commit e2707ca96f
3 changed files with 25 additions and 28 deletions
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35
src/fix_rigid.cpp
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@ -648,8 +648,7 @@ void FixRigid::init()
sum[ibody][0] += 0.4 * massone * radius[i]*radius[i];
sum[ibody][1] += 0.4 * massone * radius[i]*radius[i];
sum[ibody][2] += 0.4 * massone * radius[i]*radius[i];
}
if (eflags[i] & INERTIA_ELLIPSOID) {
} else if (eflags[i] & INERTIA_ELLIPSOID) {
shape = ebonus[ellipsoid[i]].shape;
quatatom = ebonus[ellipsoid[i]].quat;
MathExtra::inertia_ellipsoid(shape,quatatom,massone,ivec);
@ -665,11 +664,12 @@ void FixRigid::init()
MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
// diagonalize inertia tensor for each body via Jacobi rotations
// inertia = 3 eigenvalues = principal moments of inertia
// ex_space,ey_space,ez_space = 3 eigenvectors = principal axes of rigid body
// evectors and exzy_space = 3 evectors = principal axes of rigid body
int ierror;
double ez0,ez1,ez2;
double cross[3];
double tensor[3][3],evectors[3][3];
for (ibody = 0; ibody < nbody; ibody++) {
@ -686,11 +686,9 @@ void FixRigid::init()
ex_space[ibody][0] = evectors[0][0];
ex_space[ibody][1] = evectors[1][0];
ex_space[ibody][2] = evectors[2][0];
ey_space[ibody][0] = evectors[0][1];
ey_space[ibody][1] = evectors[1][1];
ey_space[ibody][2] = evectors[2][1];
ez_space[ibody][0] = evectors[0][2];
ez_space[ibody][1] = evectors[1][2];
ez_space[ibody][2] = evectors[2][2];
@ -706,21 +704,11 @@ void FixRigid::init()
if (inertia[ibody][2] < EPSILON*max) inertia[ibody][2] = 0.0;
// enforce 3 evectors as a right-handed coordinate system
// flip 3rd evector if needed
ez0 = ex_space[ibody][1]*ey_space[ibody][2] -
ex_space[ibody][2]*ey_space[ibody][1];
ez1 = ex_space[ibody][2]*ey_space[ibody][0] -
ex_space[ibody][0]*ey_space[ibody][2];
ez2 = ex_space[ibody][0]*ey_space[ibody][1] -
ex_space[ibody][1]*ey_space[ibody][0];
if (ez0*ez_space[ibody][0] + ez1*ez_space[ibody][1] +
ez2*ez_space[ibody][2] < 0.0) {
ez_space[ibody][0] = -ez_space[ibody][0];
ez_space[ibody][1] = -ez_space[ibody][1];
ez_space[ibody][2] = -ez_space[ibody][2];
}
// flip 3rd vector if needed
MathExtra::cross3(ex_space[ibody],ey_space[ibody],cross);
if (MathExtra::dot3(cross,ez_space[ibody]) < 0.0)
MathExtra::negate3(ez_space[ibody]);
// create initial quaternion
@ -823,8 +811,7 @@ void FixRigid::init()
sum[ibody][0] += 0.4 * massone * radius[i]*radius[i];
sum[ibody][1] += 0.4 * massone * radius[i]*radius[i];
sum[ibody][2] += 0.4 * massone * radius[i]*radius[i];
}
if (eflags[i] & INERTIA_ELLIPSOID) {
} else if (eflags[i] & INERTIA_ELLIPSOID) {
shape = ebonus[ellipsoid[i]].shape;
MathExtra::inertia_ellipsoid(shape,qorient[i],massone,ivec);
sum[ibody][0] += ivec[0];