Using correct ndegree instead of nnn (ba0ddea5) · Commits · 郑智淋 / lammps

src/compute_hexorder_atom.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -248,7 +248,7 @@ inline void ComputeHexOrderAtom::calc_qn_complex(double delx, double dely, doubl
		double x = delx*rinv;
		double y = dely*rinv;
		std::complex<double> z(x, y);
		std::complex<double> zn = pow(z, nnn);
		std::complex<double> zn = pow(z, ndegree);
		u = real(zn);
		v = imag(zn);
		}
		@@ -259,9 +259,9 @@ inline void ComputeHexOrderAtom::calc_qn_complex(double delx, double dely, doubl
		inline void ComputeHexOrderAtom::calc_qn_trig(double delx, double dely, double &u, double &v) {
		double ntheta;
		if(fabs(delx) <= MY_EPSILON) {
		if(dely > 0.0) ntheta = nnn * MY_PI / 2.0;
		else ntheta = nnn * 3.0 * MY_PI / 2.0;
		} else ntheta = nnn * atan(dely / delx);
		if(dely > 0.0) ntheta = ndegree * MY_PI / 2.0;
		else ntheta = ndegree * 3.0 * MY_PI / 2.0;
		} else ntheta = ndegree * atan(dely / delx);
		u = cos(ntheta);
		v = sin(ntheta);
		}