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Merge pull request #4579 from gsalkuin/bpm-fix-rigid

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Update atom->quat in rigid fixes for bpm/rotational compatibility
This commit is contained in:
Axel Kohlmeyer
2025-05-05 20:09:53 -04:00
committed by GitHub
parent a1cd18e4cf 169f8ffd73
commit 750cfbedd3
2 changed files with 26 additions and 4 deletions
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15
src/RIGID/fix_rigid.cpp
View File

@ -1516,6 +1516,11 @@ void FixRigid::set_xv()
MathExtra::omega_to_angmom(omega[ibody],exone,eyone,ezone,
inertiaatom,angmom_one[i]);
}
if (atom->quat_flag) {
quatatom = atom->quat[i];
MathExtra::quatquat(quat[ibody],orient[i],quatatom);
MathExtra::qnormalize(quatatom);
}
if (eflags[i] & DIPOLE) {
MathExtra::quat_to_mat(quat[ibody],p);
MathExtra::matvec(p,dorient[i],mu[i]);
@ -1713,7 +1718,7 @@ void FixRigid::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
@ -1721,6 +1726,7 @@ void FixRigid::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);
@ -2061,7 +2067,12 @@ void FixRigid::setup_bodies_static()
ez_space[ibody],delta,displace[i]);
if (extended) {
if (eflags[i] & ELLIPSOID) {
if (atom->quat_flag) {
quatatom = atom->quat[i];
MathExtra::qconjugate(quat[ibody],qc);
MathExtra::quatquat(qc,quatatom,orient[i]);
MathExtra::qnormalize(orient[i]);
} else if (eflags[i] & ELLIPSOID) {
quatatom = ebonus[ellipsoid[i]].quat;
MathExtra::qconjugate(quat[ibody],qc);
MathExtra::quatquat(qc,quatatom,orient[i]);

15
src/RIGID/fix_rigid_small.cpp
View File

@ -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]);