Loading doc/src/compute_gyration_shape.txt +3 −0 Original line number Diff line number Diff line Loading @@ -84,3 +84,6 @@ package"_Build_package.html doc page for more info. :link(Theodorou) [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). :link(Mattice) [(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. doc/utils/sphinx-config/false_positives.txt +1 −0 Original line number Diff line number Diff line Loading @@ -1582,6 +1582,7 @@ Materias mathbf matlab matplotlib Mattice Mattox Mattson maxangle Loading src/USER-MISC/compute_gyration_shape.cpp +7 −11 Original line number Diff line number Diff line Loading @@ -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; } Loading
doc/src/compute_gyration_shape.txt +3 −0 Original line number Diff line number Diff line Loading @@ -84,3 +84,6 @@ package"_Build_package.html doc page for more info. :link(Theodorou) [(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). :link(Mattice) [(Mattice)] Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994.
doc/utils/sphinx-config/false_positives.txt +1 −0 Original line number Diff line number Diff line Loading @@ -1582,6 +1582,7 @@ Materias mathbf matlab matplotlib Mattice Mattox Mattson maxangle Loading
src/USER-MISC/compute_gyration_shape.cpp +7 −11 Original line number Diff line number Diff line Loading @@ -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; }
