From 9d62150524e9bc0950a363d03c719295ea1a93f2 Mon Sep 17 00:00:00 2001 From: Eisuke Kawashima Date: Thu, 21 Nov 2019 21:30:24 +0900 Subject: [PATCH] Tidy up --- src/math/vector3.cpp | 44 ++++++++++++++++++-------------------------- 1 file changed, 18 insertions(+), 26 deletions(-) diff --git a/src/math/vector3.cpp b/src/math/vector3.cpp index a0f79c762..9b1e5acc1 100644 --- a/src/math/vector3.cpp +++ b/src/math/vector3.cpp @@ -67,20 +67,19 @@ namespace OpenBabel */ double vector3::operator[] ( unsigned int i) const { -#ifdef OB_OLD_MATH_CHECKS - if (i > 2) - { - cerr << "ERROR in OpenBabel::vector3::operator[]" << endl - << "The method has been called with an illegal index i=" << i << "." << endl + switch (i) { + case 0u: + return _vx; + case 1u: + return _vy; + case 2u: + return _vz; + default: + cerr << "ERROR in OpenBabel::vector3::operator[]\n" + << "The method has been called with an illegal index i=" << i << ".\n" << "Please contact the author of the offending program immediately." << endl; return 0.0; - } -#endif - if (i == 0) - return _vx; - if (i == 1) - return _vy; - else return _vz; + } } /*! Replaces *this with a random unit vector, which is (supposed @@ -222,24 +221,17 @@ namespace OpenBabel OBAPI double CalcTorsionAngle(const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d) { - - double torsion; - vector3 b1,b2,b3,c1,c2,c3; - - b1 = a - b; - b2 = b - c; - b3 = c - d; + vector3 b1 = a - b; + vector3 b2 = b - c; + vector3 b3 = c - d; #ifdef OB_OLD_MATH_CHECKS - c1 = cross(b1,b2); - c2 = cross(b2,b3); - c3 = cross(c1,c2); - + vector3 c1 = cross(b1, b2); + vector3 c2 = cross(b2, b3); if (c1.length() * c2.length() < 0.001) { - torsion = 0.0; - return torsion; + return 0.0; } #endif @@ -247,7 +239,7 @@ namespace OpenBabel vector3 b2xb3 = cross(b2, b3); vector3 b1xb2 = cross(b1, b2); - torsion = - atan2(dot(rb2 * b1, b2xb3), dot(b1xb2, b2xb3)); + double torsion = - atan2(dot(rb2 * b1, b2xb3), dot(b1xb2, b2xb3)); return(torsion * RAD_TO_DEG); }