mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
226 lines
10 KiB
C++
226 lines
10 KiB
C++
/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit. *
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* See https://openmm.org/development. *
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* *
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* Portions copyright (c) 2014-2015 Stanford University and the Authors. *
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* Authors: Peter Eastman *
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* Contributors: Daniel Towner *
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* *
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* Permission is hereby granted, free of charge, to any person obtaining a *
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* copy of this software and associated documentation files (the "Software"), *
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* to deal in the Software without restriction, including without limitation *
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* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
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* and/or sell copies of the Software, and to permit persons to whom the *
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* Software is furnished to do so, subject to the following conditions: *
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* *
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* The above copyright notice and this permission notice shall be included in *
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* all copies or substantial portions of the Software. *
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* *
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
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* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
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* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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* USE OR OTHER DEALINGS IN THE SOFTWARE. *
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* -------------------------------------------------------------------------- */
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/**
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* This tests vectorized operations.
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*/
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#include "openmm/internal/AssertionUtilities.h"
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#include "openmm/internal/vectorize.h"
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#include "TestVectorizeGeneric.h"
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#include <iostream>
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using namespace OpenMM;
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using namespace std;
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#define ASSERT_VEC4_EQUAL(found, expected0, expected1, expected2, expected3) {if (std::abs((found)[0]-(expected0))>1e-6 || std::abs((found)[1]-(expected1))>1e-6 || std::abs((found)[2]-(expected2))>1e-6 || std::abs((found)[3]-(expected3))>1e-6) {std::stringstream details; details << " Expected ("<<(expected0)<<","<<(expected1)<<","<<(expected2)<<","<<(expected3)<<"), found ("<<(found)[0]<<","<<(found)[1]<<","<<(found)[2]<<","<<(found)[3]<<")"; throwException(__FILE__, __LINE__, details.str());}};
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#define ASSERT_VEC4_EQUAL_INT(found, expected0, expected1, expected2, expected3) {if ((found)[0] != (expected0) || (found)[1] != (expected1) || (found)[2] != (expected2) || (found)[3] != (expected3)) {std::stringstream details; details << " Expected ("<<(expected0)<<","<<(expected1)<<","<<(expected2)<<","<<(expected3)<<"), found ("<<(found)[0]<<","<<(found)[1]<<","<<(found)[2]<<","<<(found)[3]<<")"; throwException(__FILE__, __LINE__, details.str());}};
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void testLoadStore() {
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fvec4 f1(2.0);
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ivec4 i1(3);
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ASSERT_VEC4_EQUAL(f1, 2.0, 2.0, 2.0, 2.0);
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ASSERT_VEC4_EQUAL_INT(i1, 3, 3, 3, 3);
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fvec4 f2(2.5, 3.0, 3.5, 4.0);
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ivec4 i2(2, 3, 4, 5);
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ASSERT_VEC4_EQUAL(f2, 2.5, 3.0, 3.5, 4.0);
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ASSERT_VEC4_EQUAL_INT(i2, 2, 3, 4, 5);
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float farray[4];
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int iarray[4];
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f2.store(farray);
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i2.store(iarray);
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fvec4 f3(farray);
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ivec4 i3(iarray);
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ASSERT_VEC4_EQUAL(f3, 2.5, 3.0, 3.5, 4.0);
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ASSERT_VEC4_EQUAL_INT(i3, 2, 3, 4, 5);
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ASSERT_EQUAL(f3[0], 2.5);
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ASSERT_EQUAL(f3[1], 3.0);
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ASSERT_EQUAL(f3[2], 3.5);
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ASSERT_EQUAL(f3[3], 4.0);
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ASSERT_EQUAL(i3[0], 2);
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ASSERT_EQUAL(i3[1], 3);
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ASSERT_EQUAL(i3[2], 4);
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ASSERT_EQUAL(i3[3], 5);
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// Partial store of vec3 should not overwrite beyond the 3 elements.
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float overwriteTest[4] = {9, 9, 9, 9};
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f2.storeVec3(overwriteTest);
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ASSERT_EQUAL(overwriteTest[0], f2[0]);
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ASSERT_EQUAL(overwriteTest[1], f2[1]);
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ASSERT_EQUAL(overwriteTest[2], f2[2]);
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ASSERT_EQUAL(overwriteTest[3], 9);
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}
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void testArithmetic() {
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fvec4 f1(0.5, 1.0, 1.5, 2.0);
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ASSERT_VEC4_EQUAL(f1+fvec4(1, 2, 3, 4), 1.5, 3, 4.5, 6);
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ASSERT_VEC4_EQUAL(f1-fvec4(1, 2, 3, 4), -0.5, -1.0, -1.5, -2.0);
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ASSERT_VEC4_EQUAL(f1*fvec4(1, 2, 3, 4), 0.5, 2.0, 4.5, 8.0);
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ASSERT_VEC4_EQUAL(f1/fvec4(1, 2, 3, 4), 0.5, 0.5, 0.5, 0.5);
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ivec4 i1(1, 2, 3, 4);
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ASSERT_VEC4_EQUAL_INT(i1+ivec4(5, 2, 1, 3), 6, 4, 4, 7);
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ASSERT_VEC4_EQUAL_INT(i1-ivec4(5, 2, 1, 3), -4, 0, 2, 1);
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ASSERT_VEC4_EQUAL_INT(i1*ivec4(5, 2, 1, 3), 5, 4, 3, 12);
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f1 = fvec4(0.5, 1.0, 1.5, 2.0);
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f1 += fvec4(1, 2, 3, 4);
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ASSERT_VEC4_EQUAL(f1, 1.5, 3, 4.5, 6);
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f1 = fvec4(0.5, 1.0, 1.5, 2.0);
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f1 -= fvec4(1, 2, 3, 4);
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ASSERT_VEC4_EQUAL(f1, -0.5, -1.0, -1.5, -2.0);
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f1 = fvec4(0.5, 1.0, 1.5, 2.0);
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f1 *= fvec4(1, 2, 3, 4);
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ASSERT_VEC4_EQUAL(f1, 0.5, 2.0, 4.5, 8.0);
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f1 = fvec4(0.5, 1.0, 1.5, 2.0);
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f1 /= fvec4(1, 2, 3, 4);
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ASSERT_VEC4_EQUAL(f1, 0.5, 0.5, 0.5, 0.5);
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i1 = ivec4(1, 2, 3, 4);
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i1 += ivec4(5, 2, 1, 3);
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ASSERT_VEC4_EQUAL_INT(i1, 6, 4, 4, 7);
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i1 = ivec4(1, 2, 3, 4);
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i1 -= ivec4(5, 2, 1, 3);
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ASSERT_VEC4_EQUAL_INT(i1, -4, 0, 2, 1);
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i1 = ivec4(1, 2, 3, 4);
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i1 *= ivec4(5, 2, 1, 3);
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ASSERT_VEC4_EQUAL_INT(i1, 5, 4, 3, 12);
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}
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void testLogic() {
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int allBits = -1;
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float allBitsf = *((float*) &allBits);
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ivec4 mask(0, allBits, allBits, 0);
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fvec4 fmask(0, allBitsf, allBitsf, 0);;
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fvec4 f1(0.5, 1.0, 1.5, 2.0);
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ivec4 i1(1, 2, 3, 4);
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ASSERT_VEC4_EQUAL(f1&fmask, 0, 1.0, 1.5, 0);
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fvec4 temp = f1|fmask;
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ASSERT_EQUAL(0.5, temp[0]);
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ASSERT(temp[1] != temp[1]); // All bits set, which is nan
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ASSERT(temp[2] != temp[2]); // All bits set, which is nan
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ASSERT_EQUAL(2.0, temp[3]);
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ASSERT_VEC4_EQUAL_INT(i1&mask, 0, 2, 3, 0);
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ASSERT_VEC4_EQUAL_INT(i1|mask, 1, allBits, allBits, 4);
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}
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void testComparisons() {
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fvec4 v1(0.0, 0.0, 0.0, 0.0);
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fvec4 v2(1.5, 1.5, 1.5, 1.5);
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ASSERT_VEC4_EQUAL(blend(v1, v2, fvec4(1.0, 1.5, 3.0, 2.2)==fvec4(1.1, 1.5, 3.0, 2.1)), 0.0, 1.5, 1.5, 0.0);
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ASSERT_VEC4_EQUAL(blend(v1, v2, fvec4(1.0, 1.5, 3.0, 2.2)!=fvec4(1.1, 1.5, 3.0, 2.1)), 1.5, 0.0, 0.0, 1.5);
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ASSERT_VEC4_EQUAL(blend(v1, v2, fvec4(1.0, 1.5, 3.0, 2.2)<fvec4(1.1, 1.5, 3.0, 2.1)), 1.5, 0.0, 0.0, 0.0);
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ASSERT_VEC4_EQUAL(blend(v1, v2, fvec4(1.0, 1.5, 3.0, 2.2)>fvec4(1.1, 1.5, 3.0, 2.1)), 0.0, 0.0, 0.0, 1.5);
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ASSERT_VEC4_EQUAL(blend(v1, v2, fvec4(1.0, 1.5, 3.0, 2.2)<=fvec4(1.1, 1.5, 3.0, 2.1)), 1.5, 1.5, 1.5, 0.0);
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ASSERT_VEC4_EQUAL(blend(v1, v2, fvec4(1.0, 1.5, 3.0, 2.2)>=fvec4(1.1, 1.5, 3.0, 2.1)), 0.0, 1.5, 1.5, 1.5);
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fvec4 imask(3, 3, 3, 3);
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ASSERT_VEC4_EQUAL_INT((ivec4(1, 3, 7, 5)==ivec4(2, 3, 7, 4))&imask, 0, 3, 3, 0);
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ASSERT_VEC4_EQUAL_INT((ivec4(1, 3, 7, 5)!=ivec4(2, 3, 7, 4))&imask, 3, 0, 0, 3);
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ASSERT_VEC4_EQUAL_INT((ivec4(1, 3, 7, 5)<ivec4(2, 3, 7, 4))&imask, 3, 0, 0, 0);
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ASSERT_VEC4_EQUAL_INT((ivec4(1, 3, 7, 5)>ivec4(2, 3, 7, 4))&imask, 0, 0, 0, 3);
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ASSERT_VEC4_EQUAL_INT((ivec4(1, 3, 7, 5)<=ivec4(2, 3, 7, 4))&imask, 3, 3, 3, 0);
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ASSERT_VEC4_EQUAL_INT((ivec4(1, 3, 7, 5)>=ivec4(2, 3, 7, 4))&imask, 0, 3, 3, 3);
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}
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void testMathFunctions() {
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fvec4 f1(0.4, 1.9, -1.2, -3.8);
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fvec4 f2(1.1, 1.2, 1.3, -5.0);
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ASSERT_VEC4_EQUAL(floor(f1), 0.0, 1.0, -2.0, -4.0);
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ASSERT_VEC4_EQUAL(ceil(f1), 1.0, 2.0, -1.0, -3.0);
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ASSERT_VEC4_EQUAL(round(f1), 0.0, 2.0, -1.0, -4.0);
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ASSERT_VEC4_EQUAL(abs(f1), 0.4, 1.9, 1.2, 3.8);
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ASSERT_VEC4_EQUAL(min(f1, f2), 0.4, 1.2, -1.2, -5.0);
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ASSERT_VEC4_EQUAL(max(f1, f2), 1.1, 1.9, 1.3, -3.8);
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ASSERT_VEC4_EQUAL(sqrt(fvec4(1.5, 3.1, 4.0, 15.0)), sqrt(1.5), sqrt(3.1), sqrt(4.0), sqrt(15.0));
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ASSERT_VEC4_EQUAL(rsqrt(fvec4(1.5, 3.1, 4.0, 15.0)), 1.0/sqrt(1.5), 1.0/sqrt(3.1), 1.0/sqrt(4.0), 1.0/sqrt(15.0));
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ASSERT_VEC4_EQUAL(exp(fvec4(-2.1, -0.5, 1.5, 3.1)), expf(-2.1), expf(-0.5), expf(1.5), expf(3.1));
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ASSERT_VEC4_EQUAL(log(fvec4(1.5, 3.1, 4.0, 15.0)), logf(1.5), logf(3.1), logf(4.0), logf(15.0));
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ASSERT_EQUAL_TOL(f1[0]*f2[0]+f1[1]*f2[1]+f1[2]*f2[2], dot3(f1, f2), 1e-6);
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ASSERT_EQUAL_TOL(f1[0]*f2[0]+f1[1]*f2[1]+f1[2]*f2[2]+f1[3]*f2[3], dot4(f1, f2), 1e-6);
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ASSERT(any(f1 > 0.5));
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ASSERT(!any(f1 > 2.0));
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ASSERT_VEC4_EQUAL(blend(f1, f2, ivec4(-1, 0, -1, 0)), 1.1, 1.9, 1.3, -3.8);
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ASSERT_VEC4_EQUAL(cross(f1, f2), 3.91, -1.84, -1.61, 0.0);
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}
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void testTranspose() {
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fvec4 f[4] = {
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{1.0, 2.0, 3.0, 4.0},
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{5.0, 6.0, 7.0, 8.0},
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{9.0, 10.0, 11.0, 12.0},
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{13.0, 14.0, 15.0, 16.0}
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};
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// Out-of-place tranpose into specific variables. Done before in-place transpose test.
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fvec4 out0, out1, out2, out3;
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transpose(f, out0, out1, out2, out3);
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ASSERT_VEC4_EQUAL(out0, 1.0, 5.0, 9.0, 13.0);
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ASSERT_VEC4_EQUAL(out1, 2.0, 6.0, 10.0, 14.0);
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ASSERT_VEC4_EQUAL(out2, 3.0, 7.0, 11.0, 15.0);
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ASSERT_VEC4_EQUAL(out3, 4.0, 8.0, 12.0, 16.0);
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// In-place transpose. Done after the out-of-place transpose so avoid breaking that.
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transpose(f[0], f[1], f[2], f[3]);
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ASSERT_VEC4_EQUAL(f[0], 1.0, 5.0, 9.0, 13.0);
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ASSERT_VEC4_EQUAL(f[1], 2.0, 6.0, 10.0, 14.0);
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ASSERT_VEC4_EQUAL(f[2], 3.0, 7.0, 11.0, 15.0);
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ASSERT_VEC4_EQUAL(f[3], 4.0, 8.0, 12.0, 16.0);
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// Out-of-place transpose from named variables into an array.
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fvec4 h[4];
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fvec4 p0(0.1, 0.2, 0.3, 0.4);
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fvec4 p1(0.5, 0.6, 0.7, 0.8);
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fvec4 p2(0.9, 1.0, 1.1, 1.2);
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fvec4 p3(1.3, 1.4, 1.5, 1.6);
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transpose(p0, p1, p2, p3, h);
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ASSERT_VEC4_EQUAL(h[0], 0.1, 0.5, 0.9, 1.3);
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ASSERT_VEC4_EQUAL(h[1], 0.2, 0.6, 1.0, 1.4);
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ASSERT_VEC4_EQUAL(h[2], 0.3, 0.7, 1.1, 1.5);
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ASSERT_VEC4_EQUAL(h[3], 0.4, 0.8, 1.2, 1.6);
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}
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int main(int argc, char* argv[]) {
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try {
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if (!isVec4Supported()) {
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cout << "CPU is not supported. Exiting." << endl;
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return 0;
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}
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testLoadStore();
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testLogic();
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TestFvec<fvec4>::testAll();
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}
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catch(const exception& e) {
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cout << "exception: " << e.what() << endl;
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return 1;
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}
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cout << "Done" << endl;
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return 0;
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}
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