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Update compute_gyration_shape.cpp

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Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
This commit is contained in:
Evangelos Voyiatzis
2019-10-16 10:19:06 +02:00
committed by GitHub
parent 6b0aba9db0
commit b023e93ac2
1 changed files with 7 additions and 11 deletions
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18
src/USER-MISC/compute_gyration_shape.cpp
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@ -112,19 +112,15 @@ void ComputeGyrationShape::compute_vector()
}
// compute the shape parameters of the gyration tensor
double sq_eigen_x = MathSpecial::square(evalues[0]);
double sq_eigen_y = MathSpecial::square(evalues[1]);
double sq_eigen_z = MathSpecial::square(evalues[2]);
double nominator = MathSpecial::square(sq_eigen_x)
+ MathSpecial::square(sq_eigen_y)
+ MathSpecial::square(sq_eigen_z);
double denominator = MathSpecial::square(sq_eigen_x+sq_eigen_y+sq_eigen_z);
double nominator = MathSpecial::square(evalues[0])
+ MathSpecial::square(evalues[1])
+ MathSpecial::square(evalues[2]);
double denominator = MathSpecial::square(evalues[0]+evalues[1]+evalues[2]);
vector[0] = evalues[0];
vector[1] = evalues[1];
vector[2] = evalues[2];
vector[3] = sq_eigen_z - 0.5*(sq_eigen_x + sq_eigen_y);
vector[4] = sq_eigen_y - sq_eigen_x;
vector[5] = 0.5*(3*nominator/denominator - 1.0);
vector[3] = evalues[0] - 0.5*(evalues[1] + evalues[2]);
vector[4] = evalues[1] - evalues[2];
vector[5] = 1.5*nominator/denominator - 0.5;
}