const float PI = 3.14159265358979323846f; float8 torsionParams = PARAMS[index]; float4 v0 = (float4) (pos1.xyz-pos2.xyz, 0.0f); float4 v1 = (float4) (pos3.xyz-pos2.xyz, 0.0f); float4 v2 = (float4) (pos3.xyz-pos4.xyz, 0.0f); float4 cp0 = cross(v0, v1); float4 cp1 = cross(v1, v2); float cosangle = dot(normalize(cp0), normalize(cp1)); float dihedralAngle; if (cosangle > 0.99f || cosangle < -0.99f) { // We're close to the singularity in acos(), so take the cross product and use asin() instead. float4 cross_prod = cross(cp0, cp1); float scale = dot(cp0, cp0)*dot(cp1, cp1); dihedralAngle = asin(sqrt(dot(cross_prod, cross_prod)/scale)); if (cosangle < 0.0f) dihedralAngle = PI-dihedralAngle; } else dihedralAngle = acos(cosangle); dihedralAngle = (dot(v0, cp1) >= 0 ? dihedralAngle : -dihedralAngle); if (dihedralAngle < 0.0f) dihedralAngle += PI; else dihedralAngle -= PI; cosangle = -cosangle; float cosFactor = cosangle; float dEdAngle = -torsionParams.s1; float rbEnergy = torsionParams.s0; rbEnergy += torsionParams.s1*cosFactor; dEdAngle -= 2.0f*torsionParams.s2*cosFactor; cosFactor *= cosangle; dEdAngle -= 3.0f*torsionParams.s3*cosFactor; rbEnergy += torsionParams.s2*cosFactor; cosFactor *= cosangle; dEdAngle -= 4.0f*torsionParams.s4*cosFactor; rbEnergy += torsionParams.s3*cosFactor; cosFactor *= cosangle; dEdAngle -= 5.0f*torsionParams.s5*cosFactor; rbEnergy += torsionParams.s4*cosFactor; rbEnergy += torsionParams.s5*cosFactor*cosangle; energy += rbEnergy; dEdAngle *= sin(dihedralAngle); float normCross1 = dot(cp0, cp0); float normSqrBC = dot(v1, v1); float normBC = sqrt(normSqrBC); float normCross2 = dot(cp1, cp1); float dp = 1.0f/normSqrBC; float4 ff = (float4) ((-dEdAngle*normBC)/normCross1, dot(v0, v1)*dp, dot(v2, v1)*dp, (dEdAngle*normBC)/normCross2); float4 force1 = ff.x*cp0; float4 force4 = ff.w*cp1; float4 s = ff.y*force1 - ff.z*force4; float4 force2 = s-force1; float4 force3 = -s-force4;