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fixing bug with sign for angle contribution in compute_stress_mop.cpp

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Evangelos Voyiatzis
2023-05-24 16:24:33 +03:00
committed by GitHub
parent df708a67a5
commit 25bff3e4ed
1 changed files with 6 additions and 6 deletions
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12
src/EXTRA-COMPUTE/compute_stress_mop.cpp
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@ -705,14 +705,14 @@ void ComputeStressMop::compute_angles()
if (right_cross && left_cross)
{
// due to right bond
dcos_theta[0] = -(dx_right[0]*cos_theta/r2 - dx_left[0]/r1)/r2;
dcos_theta[1] = -(dx_right[1]*cos_theta/r2 - dx_left[1]/r1)/r2;
dcos_theta[2] = -(dx_right[1]*cos_theta/r2 - dx_left[2]/r1)/r2;
dcos_theta[0] = (dx_right[0]*cos_theta/r2 - dx_left[0]/r1)/r2;
dcos_theta[1] = (dx_right[1]*cos_theta/r2 - dx_left[1]/r1)/r2;
dcos_theta[2] = (dx_right[1]*cos_theta/r2 - dx_left[2]/r1)/r2;
// due to left bond
dcos_theta[0] += (dx_left[0]*cos_theta/r1 - dx_right[0]/r2)/r1;
dcos_theta[1] += (dx_left[1]*cos_theta/r1 - dx_right[1]/r2)/r1;
dcos_theta[2] += (dx_left[2]*cos_theta/r1 - dx_right[2]/r2)/r1;
dcos_theta[0] -= (dx_left[0]*cos_theta/r1 - dx_right[0]/r2)/r1;
dcos_theta[1] -= (dx_left[1]*cos_theta/r1 - dx_right[1]/r2)/r1;
dcos_theta[2] -= (dx_left[2]*cos_theta/r1 - dx_right[2]/r2)/r1;
}
// final contribution of the given angle term