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Simplifying smoothing for bpm/rotational bond style

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This commit is contained in:
jtclemm
2024-11-04 13:42:09 -07:00
parent 778693c300
commit 5ce635757f
1 changed files with 8 additions and 7 deletions
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15
src/BPM/bond_bpm_rotational.cpp
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@ -543,13 +543,13 @@ void BondBPMRotational::compute(int eflag, int vflag)
// ------------------------------------------------------// // ------------------------------------------------------//
MathExtra::scale3(smooth, force1on2); MathExtra::scale3(smooth, force1on2);
MathExtra::scale3(smooth, torque2on1);
if (newton_bond || i1 < nlocal) { if (newton_bond || i1 < nlocal) {
f[i1][0] -= force1on2[0]; f[i1][0] -= force1on2[0];
f[i1][1] -= force1on2[1]; f[i1][1] -= force1on2[1];
f[i1][2] -= force1on2[2]; f[i1][2] -= force1on2[2];
MathExtra::scale3(smooth, torque2on1);
torque[i1][0] += torque2on1[0]; torque[i1][0] += torque2on1[0];
torque[i1][1] += torque2on1[1]; torque[i1][1] += torque2on1[1];
torque[i1][2] += torque2on1[2]; torque[i1][2] += torque2on1[2];
@ -818,21 +818,22 @@ double BondBPMRotational::single(int type, double rsq, int i, int j, double &ffo
// set single_extra quantities // set single_extra quantities
MathExtra::scale3(smooth, force1on2);
svector[0] = r0_mag; svector[0] = r0_mag;
if (flipped) { if (flipped) {
svector[1] = -r0[0]; svector[1] = -r0[0];
svector[2] = -r0[1]; svector[2] = -r0[1];
svector[3] = -r0[2]; svector[3] = -r0[2];
svector[4] = force1on2[0] * smooth; svector[4] = force1on2[0];
svector[5] = force1on2[1] * smooth; svector[5] = force1on2[1];
svector[6] = force1on2[2] * smooth; svector[6] = force1on2[2];
} else { } else {
svector[1] = r0[0]; svector[1] = r0[0];
svector[2] = r0[1]; svector[2] = r0[1];
svector[3] = r0[2]; svector[3] = r0[2];
svector[4] = -force1on2[0] * smooth; svector[4] = -force1on2[0];
svector[5] = -force1on2[1] * smooth; svector[5] = -force1on2[1];
svector[6] = -force1on2[2] * smooth; svector[6] = -force1on2[2];
} }
return 0.0; return 0.0;