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Update atom->quat in fix_rigid_small.cpp

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This commit is contained in:
Gabriel Alkuino
2025-04-08 10:03:36 -04:00
committed by GitHub
parent 319e14c8e3
commit d6e9a6a44a
1 changed files with 13 additions and 2 deletions
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15
src/RIGID/fix_rigid_small.cpp
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@ -1409,6 +1409,11 @@ void FixRigidSmall::set_xv()
MathExtra::omega_to_angmom(b->omega,exone,eyone,ezone,
inertiaatom,angmom[i]);
}
if (atom->quat_flag) {
quatatom = atom->quat[i];
MathExtra::quatquat(b->quat,orient[i],quatatom);
MathExtra::qnormalize(quatatom);
}
if (eflags[i] & DIPOLE) {
MathExtra::quat_to_mat(b->quat,p);
MathExtra::matvec(p,dorient[i],mu[i]);
@ -1849,7 +1854,7 @@ void FixRigidSmall::setup_bodies_static()
}
// grow extended arrays and set extended flags for each particle
// orientflag = 4 if any particle stores ellipsoid or tri orientation
// orientflag = 4 if any particle stores ellipsoid or tri orientation or quat
// orientflag = 1 if any particle stores line orientation
// dorientflag = 1 if any particle stores dipole orientation
@ -1857,6 +1862,7 @@ void FixRigidSmall::setup_bodies_static()
if (atom->ellipsoid_flag) orientflag = 4;
if (atom->line_flag) orientflag = 1;
if (atom->tri_flag) orientflag = 4;
if (atom->quat_flag) orientflag = 4;
if (atom->mu_flag) dorientflag = 1;
grow_arrays(atom->nmax);
@ -2209,7 +2215,12 @@ void FixRigidSmall::setup_bodies_static()
delta,displace[i]);
if (extended) {
if (eflags[i] & ELLIPSOID) {
if (atom->quat_flag) {
quatatom = atom->quat[i];
MathExtra::qconjugate(b->quat,qc);
MathExtra::quatquat(qc,quatatom,orient[i]);
MathExtra::qnormalize(orient[i]);
} else if (eflags[i] & ELLIPSOID) {
quatatom = ebonus[ellipsoid[i]].quat;
MathExtra::qconjugate(b->quat,qc);
MathExtra::quatquat(qc,quatatom,orient[i]);