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https://github.com/openmm/openmm
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* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
137 lines
5.2 KiB
C++
137 lines
5.2 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) 2008-2021 Stanford University and the Authors. *
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* Authors: Peter Eastman *
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* Contributors: *
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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 the OpenCL implementation of sorting.
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*/
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#include "openmm/internal/AssertionUtilities.h"
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#include "OpenCLArray.h"
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#include "OpenCLContext.h"
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#include "OpenCLSort.h"
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#include "sfmt/SFMT.h"
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#include "openmm/System.h"
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#include <iostream>
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#include <cmath>
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#include <set>
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using namespace OpenMM;
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using namespace std;
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static OpenCLPlatform platform;
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class SortTrait : public ComputeSortImpl::SortTrait {
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int getDataSize() const {return 4;}
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int getKeySize() const {return 4;}
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const char* getDataType() const {return "float";}
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const char* getKeyType() const {return "float";}
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const char* getMinKey() const {return "-MAXFLOAT";}
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const char* getMaxKey() const {return "MAXFLOAT";}
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const char* getMaxValue() const {return "MAXFLOAT";}
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const char* getSortKey() const {return "value";}
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};
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void verifySorting(vector<float> array, bool uniform) {
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// Sort the array.
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System system;
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system.addParticle(0.0);
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OpenCLPlatform::PlatformData platformData(system, NULL, "", "", platform.getPropertyDefaultValue("OpenCLPrecision"), "false", "false", 1, NULL);
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OpenCLContext& context = *platformData.contexts[0];
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context.initialize();
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OpenCLArray data(context, array.size(), sizeof(float), "sortData");
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data.upload(array);
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OpenCLSort sort(context, new SortTrait(), array.size(), uniform);
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sort.sort(data);
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vector<float> sorted;
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data.download(sorted);
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// Verify that it is in sorted order.
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for (int i = 1; i < (int) sorted.size(); i++)
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ASSERT(sorted[i-1] <= sorted[i]);
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// Make sure the sorted array contains the same values as the original one.
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multiset<float> elements1(array.begin(), array.end());
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multiset<float> elements2(sorted.begin(), sorted.end());
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ASSERT(elements1 == elements2);
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}
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void testUniformValues() {
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OpenMM_SFMT::SFMT sfmt;
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init_gen_rand(0, sfmt);
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vector<float> array(10000);
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for (int i = 0; i < (int) array.size(); i++)
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array[i] = (float) genrand_real2(sfmt);
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verifySorting(array, true);
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verifySorting(array, false);
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}
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void testLogValues() {
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OpenMM_SFMT::SFMT sfmt;
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init_gen_rand(0, sfmt);
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vector<float> array(10000);
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for (int i = 0; i < (int) array.size(); i++)
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array[i] = (float) log(genrand_real2(sfmt));
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verifySorting(array, true);
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verifySorting(array, false);
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}
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void testShortList() {
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OpenMM_SFMT::SFMT sfmt;
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init_gen_rand(0, sfmt);
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vector<float> array(500);
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for (int i = 0; i < (int) array.size(); i++)
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array[i] = (float) log(genrand_real2(sfmt));
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verifySorting(array, true);
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verifySorting(array, false);
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}
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int main(int argc, char* argv[]) {
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try {
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if (argc > 1)
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platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
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testUniformValues();
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testLogValues();
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testShortList();
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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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