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Minor clean ups to BPM bonds

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This commit is contained in:
jtclemm
2024-10-30 08:56:07 -06:00
parent 9e25c8610c
commit 3fd4f9b7f3
2 changed files with 23 additions and 22 deletions
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41
src/BPM/bond_bpm_rotational.cpp
View File

@ -454,14 +454,12 @@ void BondBPMRotational::damping_forces(int i1, int i2, int type, double *rhat, d
void BondBPMRotational::compute(int eflag, int vflag)
{
if (!fix_bond_history->stored_flag) {
fix_bond_history->stored_flag = true;
store_data();
}
if (hybrid_flag)
fix_bond_history->compress_history();
if (hybrid_flag) fix_bond_history->compress_history();
int i1, i2, itmp, n, type;
double r[3], r0[3], rhat[3];
@ -544,33 +542,36 @@ void BondBPMRotational::compute(int eflag, int vflag)
// Apply forces and torques to particles
// ------------------------------------------------------//
if (newton_bond || i1 < nlocal) {
f[i1][0] -= force1on2[0] * smooth;
f[i1][1] -= force1on2[1] * smooth;
f[i1][2] -= force1on2[2] * smooth;
MathExtra::scale3(smooth, force1on2);
MathExtra::scale3(smooth, torque2on1);
torque[i1][0] += torque2on1[0] * smooth;
torque[i1][1] += torque2on1[1] * smooth;
torque[i1][2] += torque2on1[2] * smooth;
if (newton_bond || i1 < nlocal) {
f[i1][0] -= force1on2[0];
f[i1][1] -= force1on2[1];
f[i1][2] -= force1on2[2];
torque[i1][0] += torque2on1[0];
torque[i1][1] += torque2on1[1];
torque[i1][2] += torque2on1[2];
}
if (newton_bond || i2 < nlocal) {
f[i2][0] += force1on2[0] * smooth;
f[i2][1] += force1on2[1] * smooth;
f[i2][2] += force1on2[2] * smooth;
f[i2][0] += force1on2[0];
f[i2][1] += force1on2[1];
f[i2][2] += force1on2[2];
torque[i2][0] += torque1on2[0] * smooth;
torque[i2][1] += torque1on2[1] * smooth;
torque[i2][2] += torque1on2[2] * smooth;
MathExtra::scale3(smooth, torque1on2);
torque[i2][0] += torque1on2[0];
torque[i2][1] += torque1on2[1];
torque[i2][2] += torque1on2[2];
}
if (evflag)
ev_tally_xyz(i1, i2, nlocal, newton_bond, 0.0, -force1on2[0] * smooth, -force1on2[1] * smooth,
-force1on2[2] * smooth, r[0], r[1], r[2]);
ev_tally_xyz(i1, i2, nlocal, newton_bond, 0.0, -force1on2[0], -force1on2[1],
-force1on2[2], r[0], r[1], r[2]);
}
if (hybrid_flag)
fix_bond_history->uncompress_history();
if (hybrid_flag) fix_bond_history->uncompress_history();
}
/* ---------------------------------------------------------------------- */

4
src/BPM/bond_bpm_spring.cpp
View File

@ -149,8 +149,6 @@ void BondBPMSpring::store_data()
void BondBPMSpring::compute(int eflag, int vflag)
{
if (hybrid_flag) fix_bond_history->compress_history();
int i, bond_change_flag;
double *vol0, *vol;
@ -195,6 +193,8 @@ void BondBPMSpring::compute(int eflag, int vflag)
}
}
if (hybrid_flag) fix_bond_history->compress_history();
int i1, i2, itmp, n, type;
double delx, dely, delz, delvx, delvy, delvz;
double e, rsq, r, r0, rinv, smooth, fbond, dot;