/** * Compute the difference between two vectors, setting the fourth component to the squared magnitude. */ DEVICE real4 ccb_delta(real4 vec1, real4 vec2, bool periodic, real4 periodicBoxSize, real4 invPeriodicBoxSize, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ) { real4 result = make_real4(vec1.x-vec2.x, vec1.y-vec2.y, vec1.z-vec2.z, 0); if (periodic) APPLY_PERIODIC_TO_DELTA(result); result.w = result.x*result.x + result.y*result.y + result.z*result.z; return result; } /** * Compute the angle between two vectors. The w component of each vector should contain the squared magnitude. */ DEVICE real ccb_computeAngle(real4 vec1, real4 vec2) { real dotProduct = vec1.x*vec2.x + vec1.y*vec2.y + vec1.z*vec2.z; real cosine = dotProduct*RSQRT(vec1.w*vec2.w); real angle; if (cosine > 0.99f || cosine < -0.99f) { // We're close to the singularity in acos(), so take the cross product and use asin() instead. real3 crossProduct = cross(trimTo3(vec1), trimTo3(vec2)); real scale = vec1.w*vec2.w; angle = ASIN(SQRT(dot(crossProduct, crossProduct)/scale)); if (cosine < 0) angle = M_PI-angle; } else angle = ACOS(cosine); return angle; } /** * Compute the cross product of two vectors, setting the fourth component to the squared magnitude. */ DEVICE real4 ccb_computeCross(real4 vec1, real4 vec2) { real3 cp = cross(trimTo3(vec1), trimTo3(vec2)); return make_real4(cp.x, cp.y, cp.z, cp.x*cp.x+cp.y*cp.y+cp.z*cp.z); }