/* -------------------------------------------------------------------------- * * 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) 2018 Stanford University and the Authors. * * Authors: Robert McGibbon * * 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 "openmm/internal/AssertionUtilities.h" #include "openmm/internal/VectorExpression.h" #include using namespace OpenMM; using namespace std; void verifyEvaluation(const string& expression, Vec3 expectedValue, Vec3 x=Vec3(), Vec3 y=Vec3()) { map variables; variables["x"] = x; variables["y"] = y; map customFunctions; VectorExpression expr(expression, customFunctions); Vec3 value = expr.evaluate(variables); ASSERT_EQUAL_VEC(expectedValue, value, 1e-10); } void testExpressions() { verifyEvaluation("5", Vec3(5, 5, 5)); verifyEvaluation("10*x", Vec3(50, 100, 150), Vec3(5, 10, 15)); verifyEvaluation("2*dot(x, 3)", Vec3(180, 180, 180), Vec3(5, 10, 15)); Vec3 a(1, 1.5, 2); Vec3 b(3, -1, 4); verifyEvaluation("cross(y, x)", b.cross(a), a, b); verifyEvaluation("_x(x)", Vec3(a[0], a[0], a[0]), a); verifyEvaluation("_y(x)", Vec3(a[1], a[1], a[1]), a); verifyEvaluation("_z(x)", Vec3(a[2], a[2], a[2]), a); verifyEvaluation("vector(x, 5, y)", Vec3(a[0], 5, b[2]), a, b); } int main(int argc, char* argv[]) { try { testExpressions(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }