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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3523 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-11 14:40:10 +00:00
parent a365127816
commit 6d3ba548e1
1 changed files with 7 additions and 5 deletions
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12
src/fix_rigid.cpp
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@ -473,7 +473,7 @@ void FixRigid::init()
// set exactly one of OMEGA and ANGMOM so particle contributes once // set exactly one of OMEGA and ANGMOM so particle contributes once
// set OMEGA if either radius or rmass exists // set OMEGA if either radius or rmass exists
// set ANGMOM if shape and mass exist // set ANGMOM if shape and mass exist
// set OMEGE if atom->angmom doesn't exist // set OMEGA if atom->angmom doesn't exist
if (eflags[i] == 0) continue; if (eflags[i] == 0) continue;
@ -483,7 +483,7 @@ void FixRigid::init()
if (atom->torque_flag) eflags[i] |= TORQUE; if (atom->torque_flag) eflags[i] |= TORQUE;
if ((radius || rmass) && atom->omega_flag) eflags[i] |= OMEGA; if ((radius || rmass) && atom->omega_flag) eflags[i] |= OMEGA;
else if (shape && mass && atom->angmom_flag) eflags[i] |= ANGMOM; else if (shape && mass && atom->angmom_flag) eflags[i] |= ANGMOM;
else if (atom->omega_flag) eflags[i] != OMEGA; else if (atom->omega_flag) eflags[i] |= OMEGA;
else error->one("Could not set finite-size particle attribute " else error->one("Could not set finite-size particle attribute "
"in fix rigid"); "in fix rigid");
} }
@ -846,6 +846,7 @@ void FixRigid::init()
MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
double norm;
for (ibody = 0; ibody < nbody; ibody++) { for (ibody = 0; ibody < nbody; ibody++) {
if (inertia[ibody][0] == 0.0) { if (inertia[ibody][0] == 0.0) {
if (fabs(all[ibody][0]) > TOLERANCE) if (fabs(all[ibody][0]) > TOLERANCE)
@ -868,9 +869,10 @@ void FixRigid::init()
if (fabs((all[ibody][2]-inertia[ibody][2])/inertia[ibody][2]) > if (fabs((all[ibody][2]-inertia[ibody][2])/inertia[ibody][2]) >
TOLERANCE) error->all("Fix rigid: Bad principal moments"); TOLERANCE) error->all("Fix rigid: Bad principal moments");
} }
if (fabs(all[ibody][3]) > TOLERANCE || norm = (inertia[ibody][0] + inertia[ibody][1] + inertia[ibody][2]) / 3.0;
fabs(all[ibody][4]) > TOLERANCE || if (fabs(all[ibody][3]/norm) > TOLERANCE ||
fabs(all[ibody][5]) > TOLERANCE) fabs(all[ibody][4]/norm) > TOLERANCE ||
fabs(all[ibody][5]/norm) > TOLERANCE)
error->all("Fix rigid: Bad principal moments"); error->all("Fix rigid: Bad principal moments");
} }
} }