/* -------------------------------------------------------------------------- * * 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) 2010-2014 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 "openmm/TabulatedFunction.h" #include "openmm/internal/AssertionUtilities.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; void testContinuous1DFunction() { // Create a function. double min = 0.5, max = 1.5; vector values(60); for (int i = 0; i < (int) values.size(); i++) values[i] = sin((double) i); Continuous1DFunction function(values, min, max); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&function, "Function", buffer); Continuous1DFunction* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. double min2, max2; vector values2; copy->getFunctionParameters(values2, min2, max2); ASSERT_EQUAL(min, min2); ASSERT_EQUAL(max, max2); ASSERT_EQUAL(values.size(), values2.size()); for (int j = 0; j < (int) values.size(); j++) ASSERT_EQUAL(values[j], values2[j]); } void testContinuous2DFunction() { // Create a function. int xsize = 5, ysize = 12; double xmin = 0.5, xmax = 1.5, ymin = 0.1, ymax = 5.0; vector values(xsize*ysize); for (int i = 0; i < (int) values.size(); i++) values[i] = sin((double) i); Continuous2DFunction function(xsize, ysize, values, xmin, xmax, ymin, ymax); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&function, "Function", buffer); Continuous2DFunction* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. int xsize2, ysize2; double xmin2, xmax2, ymin2, ymax2; vector values2; copy->getFunctionParameters(xsize2, ysize2, values2, xmin2, xmax2, ymin2, ymax2); ASSERT_EQUAL(xsize, xsize2); ASSERT_EQUAL(ysize, ysize2); ASSERT_EQUAL(xmin, xmin2); ASSERT_EQUAL(xmax, xmax2); ASSERT_EQUAL(ymin, ymin2); ASSERT_EQUAL(ymax, ymax2); ASSERT_EQUAL(values.size(), values2.size()); for (int j = 0; j < (int) values.size(); j++) ASSERT_EQUAL(values[j], values2[j]); } void testContinuous3DFunction() { // Create a function. int xsize = 5, ysize = 4, zsize = 3; double xmin = 0.5, xmax = 1.5, ymin = 0.1, ymax = 5.0, zmin = 0.3, zmax = 0.9; vector values(xsize*ysize*zsize); for (int i = 0; i < (int) values.size(); i++) values[i] = sin((double) i); Continuous3DFunction function(xsize, ysize, zsize, values, xmin, xmax, ymin, ymax, zmin, zmax); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&function, "Function", buffer); Continuous3DFunction* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. int xsize2, ysize2, zsize2; double xmin2, xmax2, ymin2, ymax2, zmin2, zmax2; vector values2; copy->getFunctionParameters(xsize2, ysize2, zsize2, values2, xmin2, xmax2, ymin2, ymax2, zmin2, zmax2); ASSERT_EQUAL(xsize, xsize2); ASSERT_EQUAL(ysize, ysize2); ASSERT_EQUAL(zsize, zsize2); ASSERT_EQUAL(xmin, xmin2); ASSERT_EQUAL(xmax, xmax2); ASSERT_EQUAL(ymin, ymin2); ASSERT_EQUAL(ymax, ymax2); ASSERT_EQUAL(zmin, zmin2); ASSERT_EQUAL(zmax, zmax2); ASSERT_EQUAL(values.size(), values2.size()); for (int j = 0; j < (int) values.size(); j++) ASSERT_EQUAL(values[j], values2[j]); } void testDiscrete1DFunction() { // Create a function. vector values(60); for (int i = 0; i < (int) values.size(); i++) values[i] = sin((double) i); Discrete1DFunction function(values); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&function, "Function", buffer); Discrete1DFunction* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. vector values2; copy->getFunctionParameters(values2); ASSERT_EQUAL(values.size(), values2.size()); for (int j = 0; j < (int) values.size(); j++) ASSERT_EQUAL(values[j], values2[j]); } void testDiscrete2DFunction() { // Create a function. int xsize = 5, ysize = 12; vector values(xsize*ysize); for (int i = 0; i < (int) values.size(); i++) values[i] = sin((double) i); Discrete2DFunction function(xsize, ysize, values); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&function, "Function", buffer); Discrete2DFunction* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. int xsize2, ysize2; vector values2; copy->getFunctionParameters(xsize2, ysize2, values2); ASSERT_EQUAL(xsize, xsize2); ASSERT_EQUAL(ysize, ysize2); ASSERT_EQUAL(values.size(), values2.size()); for (int j = 0; j < (int) values.size(); j++) ASSERT_EQUAL(values[j], values2[j]); } void testDiscrete3DFunction() { // Create a function. int xsize = 5, ysize = 4, zsize = 3; vector values(xsize*ysize*zsize); for (int i = 0; i < (int) values.size(); i++) values[i] = sin((double) i); Discrete3DFunction function(xsize, ysize, zsize, values); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&function, "Function", buffer); Discrete3DFunction* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. int xsize2, ysize2, zsize2; vector values2; copy->getFunctionParameters(xsize2, ysize2, zsize2, values2); ASSERT_EQUAL(xsize, xsize2); ASSERT_EQUAL(ysize, ysize2); ASSERT_EQUAL(zsize, zsize2); ASSERT_EQUAL(values.size(), values2.size()); for (int j = 0; j < (int) values.size(); j++) ASSERT_EQUAL(values[j], values2[j]); } int main() { try { testContinuous1DFunction(); testContinuous2DFunction(); testContinuous3DFunction(); testDiscrete1DFunction(); testDiscrete2DFunction(); testDiscrete3DFunction(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }