Changed sinNPhiCosNPhi

Author: drmeister

tlm3_dihedral/Dihed.cc

@@ -22,6 +22,26 @@ void	sinNPhiCosNPhi(int n, float* sinNPhi, float* cosNPhi,
   return;
 }
 
+template <int N>
+struct SinCos {
+  static void sinNPhiCosNPhi(double& sinNPhi, double& cosNPhi,
+                      double sinPhi, double cosPhi ) {
+    float sinNm1Phi;
+    float cosNm1Phi;
+    sinNPhiCosNPhi<N-1>(sinNm1Phi,cosNm1Phi,sinPhi,cosPhi);
+    sinNPhi = cosPhi*sinNm1Phi+sinPhi*cosNm1Phi;
+    cosNPhi = cosPhi*cosNm1Phi-sinPhi*sinNm1Phi;
+  }
+};
+
+template <>
+struct SinCos<1> {
+  static void sinNPhiCosNPhi(double& sinNPhi, double& cosNPhi,
+                      double sinPhi, double cosPhi ) {
+    sinNPhi = sinPhi;
+    cosNPhi = cosPhi;
+  }
+};
 
 int enzyme_dup;
 int enzyme_out;

tlm3_dihedral/_DihedralEnergy_termCode.cc

@@ -100,7 +100,26 @@
 	CosPhi=MAX(-1.0,MIN(1.0,CosPhi));
 /*CosNPhi = mathCosNPhi[IN,SinPhi,CosPhi];*/
 /*SinNPhi = mathSinNPhi[IN,SinPhi,CosPhi];*/
-	sinNPhiCosNPhi(IN, &SinNPhi, &CosNPhi, SinPhi, CosPhi);
+switch(IN) {
+ case 1:
+   SinCos<1>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 2:
+   SinCos<2>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 3:
+   SinCos<3>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 4:
+   SinCos<4>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 5:
+   SinCos<5>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 6:
+   SinCos<6>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ };
 	 tx135 = CosNPhi*cosPhase; 		/* rule 103 */
 	 tx136 = SinNPhi*sinPhase; 		/* rule 104 */
 	 DihedralDeviation = 1. + tx135 + tx136; 		/* rule 105 */

tlm3_dihedral/_Dihedral_termCode.cc

@@ -100,7 +100,26 @@
 	CosPhi=MAX(-1.0,MIN(1.0,CosPhi));
 /*CosNPhi = mathCosNPhi[IN,SinPhi,CosPhi];*/
 /*SinNPhi = mathSinNPhi[IN,SinPhi,CosPhi];*/
-	sinNPhiCosNPhi(IN, &SinNPhi, &CosNPhi, SinPhi, CosPhi);
+switch(IN) {
+ case 1:
+   SinCos<1>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 2:
+   SinCos<2>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 3:
+   SinCos<3>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 4:
+   SinCos<4>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 5:
+   SinCos<5>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ case 6:
+   SinCos<6>::sinNPhiCosNPhi(SinNPhi,CosNPhi,SinPhi,CosPhi);
+   break;
+ };
 	 tx973 = CosNPhi*cosPhase; 		/* rule 103 */
 	 tx974 = SinNPhi*sinPhase; 		/* rule 104 */
 	 DihedralDeviation = 1. + tx973 + tx974; 		/* rule 105 */

tlm3_dihedral/makefile

@@ -5,7 +5,7 @@ all-Dihed: cmp-Dihed ad-Dihed opt-Dihed lower-Dihed
 	echo done
 
 cmp-Dihed:
-	clang-15 Dihed.cc -S -emit-llvm -o Dihed-cmp.ll -O2 -fno-vectorize -fno-slp-vectorize -fno-unroll-loops
+	clang Dihed.cc -S -emit-llvm -o Dihed-cmp.ll -O2 -fno-vectorize -fno-slp-vectorize -fno-unroll-loops
 
 ad-Dihed:
 	opt-15 Dihed-cmp.ll -enable-new-pm=0 -load=$(ENZYME_so) --enzyme -o Dihed-ad.ll -S