Created wrapper classes for AVX vectors

openmmapi/include/openmm/internal/vectorize8.h

+#ifndef OPENMM_VECTORIZE8_H_
+#define OPENMM_VECTORIZE8_H_
+
+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+#include "vectorize.h"
+#include <immintrin.h>
+
+// This file defines classes and functions to simplify vectorizing code with AVX.
+
+class ivec8;
+
+/**
+ * An eight element vector of floats.
+ */
+class fvec8 {
+public:
+    __m256 val;
+    
+    fvec8() {}
+    fvec8(float v) : val(_mm256_set1_ps(v)) {}
+    fvec8(float v1, float v2, float v3, float v4, float v5, float v6, float v7, float v8) : val(_mm256_set_ps(v8, v7, v6, v5, v4, v3, v2, v1)) {}
+    fvec8(__m256 v) : val(v) {}
+    fvec8(const float* v) : val(_mm256_loadu_ps(v)) {}
+    operator __m256() const {
+        return val;
+    }
+    fvec4 lowerVec() const {
+        return _mm256_castps256_ps128(val);
+    }
+    fvec4 upperVec() const {
+        return _mm256_extractf128_ps(val, 1);
+    }
+    void store(float* v) const {
+        _mm256_storeu_ps(v, val);
+    }
+    fvec8 operator+(fvec8 other) const {
+        return _mm256_add_ps(val, other);
+    }
+    fvec8 operator-(fvec8 other) const {
+        return _mm256_sub_ps(val, other);
+    }
+    fvec8 operator*(fvec8 other) const {
+        return _mm256_mul_ps(val, other);
+    }
+    fvec8 operator/(fvec8 other) const {
+        return _mm256_div_ps(val, other);
+    }
+    void operator+=(fvec8 other) {
+        val = _mm256_add_ps(val, other);
+    }
+    void operator-=(fvec8 other) {
+        val = _mm256_sub_ps(val, other);
+    }
+    void operator*=(fvec8 other) {
+        val = _mm256_mul_ps(val, other);
+    }
+    void operator/=(fvec8 other) {
+        val = _mm256_div_ps(val, other);
+    }
+    fvec8 operator-() const {
+        return _mm256_sub_ps(_mm256_set1_ps(0.0f), val);
+    }
+    fvec8 operator&(fvec8 other) const {
+        return _mm256_and_ps(val, other);
+    }
+    fvec8 operator|(fvec8 other) const {
+        return _mm256_or_ps(val, other);
+    }
+    fvec8 operator==(fvec8 other) const {
+        return _mm256_cmp_ps(val, other, _CMP_EQ_OQ);
+    }
+    fvec8 operator!=(fvec8 other) const {
+        return _mm256_cmp_ps(val, other, _CMP_NEQ_OQ);
+    }
+    fvec8 operator>(fvec8 other) const {
+        return _mm256_cmp_ps(val, other, _CMP_GT_OQ);
+    }
+    fvec8 operator<(fvec8 other) const {
+        return _mm256_cmp_ps(val, other, _CMP_LT_OQ);
+    }
+    fvec8 operator>=(fvec8 other) const {
+        return _mm256_cmp_ps(val, other, _CMP_GE_OQ);
+    }
+    fvec8 operator<=(fvec8 other) const {
+        return _mm256_cmp_ps(val, other, _CMP_LE_OQ);
+    }
+    operator ivec8() const;
+};
+
+/**
+ * An eight element vector of ints.
+ */
+class ivec8 {
+public:
+    __m256i val;
+    
+    ivec8() {}
+    ivec8(int v) : val(_mm256_set1_epi32(v)) {}
+    ivec8(int v1, int v2, int v3, int v4, int v5, int v6, int v7, int v8) : val(_mm256_set_epi32(v8, v7, v6, v5, v4, v3, v2, v1)) {}
+    ivec8(__m256i v) : val(v) {}
+    ivec8(const int* v) : val(_mm256_loadu_si256((const __m256i*) v)) {}
+    operator __m256i() const {
+        return val;
+    }
+    void store(int* v) const {
+        _mm256_storeu_si256((__m256i*) v, val);
+    }
+    ivec8 operator&(ivec8 other) const {
+        return _mm256_and_ps(_mm256_castsi256_ps(val), _mm256_castsi256_ps(other.val));
+    }
+    ivec8 operator|(ivec8 other) const {
+        return _mm256_or_ps(_mm256_castsi256_ps(val), _mm256_castsi256_ps(other.val));
+    }
+    operator fvec8() const;
+};
+
+// Conversion operators.
+
+inline fvec8::operator ivec8() const {
+    return _mm256_cvttps_epi32(val);
+}
+
+inline ivec8::operator fvec8() const {
+    return _mm256_cvtepi32_ps(val);
+}
+
+// Functions that operate on fvec8s.
+
+static inline fvec8 floor(fvec8 v) {
+    return fvec8(_mm256_floor_ps(v.val));
+}
+
+static inline fvec8 ceil(fvec8 v) {
+    return fvec8(_mm256_ceil_ps(v.val));
+}
+
+static inline fvec8 round(fvec8 v) {
+    return fvec8(_mm256_round_ps(v.val, _MM_FROUND_TO_NEAREST_INT));
+}
+
+static inline fvec8 min(fvec8 v1, fvec8 v2) {
+    return fvec8(_mm256_min_ps(v1.val, v2.val));
+}
+
+static inline fvec8 max(fvec8 v1, fvec8 v2) {
+    return fvec8(_mm256_max_ps(v1.val, v2.val));
+}
+
+static inline fvec8 abs(fvec8 v) {
+    static const __m256 mask = _mm256_castsi256_ps(_mm256_set1_epi32(0x7FFFFFFF));
+    return fvec8(_mm256_and_ps(v.val, mask));
+}
+
+static inline fvec8 sqrt(fvec8 v) {
+    return fvec8(_mm256_sqrt_ps(v.val));
+}
+
+static inline float dot8(fvec8 v1, fvec8 v2) {
+    return dot4(v1.lowerVec(), v2.lowerVec())+dot4(v1.upperVec(), v2.upperVec());
+}
+
+static inline void transpose(fvec4 in1, fvec4 in2, fvec4 in3, fvec4 in4, fvec4 in5, fvec4 in6, fvec4 in7, fvec4 in8, fvec8& out1, fvec8& out2, fvec8& out3, fvec8& out4) {
+    _MM_TRANSPOSE4_PS(in1, in2, in3, in4);
+    _MM_TRANSPOSE4_PS(in5, in6, in7, in8);
+    out1 = _mm256_castps128_ps256(in1);
+    out1 = _mm256_insertf128_ps(out1, in5, 1);
+    out2 = _mm256_castps128_ps256(in2);
+    out2 = _mm256_insertf128_ps(out2, in6, 1);
+    out3 = _mm256_castps128_ps256(in3);
+    out3 = _mm256_insertf128_ps(out3, in7, 1);
+    out4 = _mm256_castps128_ps256(in4);
+    out4 = _mm256_insertf128_ps(out4, in8, 1);
+}
+
+static inline void transpose(fvec8 in1, fvec8 in2, fvec8 in3, fvec8 in4, fvec4& out1, fvec4& out2, fvec4& out3, fvec4& out4, fvec4& out5, fvec4& out6, fvec4& out7, fvec4& out8) {
+    out1 = in1.lowerVec();
+    out2 = in2.lowerVec();
+    out3 = in3.lowerVec();
+    out4 = in4.lowerVec();
+    _MM_TRANSPOSE4_PS(out1, out2, out3, out4);
+    out5 = in1.upperVec();
+    out6 = in2.upperVec();
+    out7 = in3.upperVec();
+    out8 = in4.upperVec();
+    _MM_TRANSPOSE4_PS(out5, out6, out7, out8);
+}
+
+// Functions that operate on ivec8s.
+
+
+static inline bool any(ivec8 v) {
+    return !_mm256_testz_si256(v, _mm256_set1_epi32(0xFFFFFFFF));
+}
+
+// Mathematical operators involving a scalar and a vector.
+
+static inline fvec8 operator+(float v1, fvec8 v2) {
+    return fvec8(v1)+v2;
+}
+
+static inline fvec8 operator-(float v1, fvec8 v2) {
+    return fvec8(v1)-v2;
+}
+
+static inline fvec8 operator*(float v1, fvec8 v2) {
+    return fvec8(v1)*v2;
+}
+
+static inline fvec8 operator/(float v1, fvec8 v2) {
+    return fvec8(v1)/v2;
+}
+
+// Operations for blending fvec8s based on an ivec8.
+
+static inline fvec8 blend(fvec8 v1, fvec8 v2, ivec8 mask) {
+    return fvec8(_mm256_blendv_ps(v1.val, v2.val, _mm256_castsi256_ps(mask.val)));
+}
+
+#endif /*OPENMM_VECTORIZE8_H_*/