/* -------------------------------------------------------------------------- * * 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) 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/serialization/TabulatedFunctionProxies.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/TabulatedFunction.h" #include using namespace OpenMM; using namespace std; Continuous1DFunctionProxy::Continuous1DFunctionProxy() : SerializationProxy("Continuous1DFunction") { } void Continuous1DFunctionProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const Continuous1DFunction& function = *reinterpret_cast(object); double min, max; vector values; function.getFunctionParameters(values, min, max); node.setDoubleProperty("min", min); node.setDoubleProperty("max", max); SerializationNode& valuesNode = node.createChildNode("Values"); for (auto v : values) valuesNode.createChildNode("Value").setDoubleProperty("v", v); } void* Continuous1DFunctionProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); const SerializationNode& valuesNode = node.getChildNode("Values"); vector values; for (auto& child : valuesNode.getChildren()) values.push_back(child.getDoubleProperty("v")); return new Continuous1DFunction(values, node.getDoubleProperty("min"), node.getDoubleProperty("max")); } Continuous2DFunctionProxy::Continuous2DFunctionProxy() : SerializationProxy("Continuous2DFunction") { } void Continuous2DFunctionProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const Continuous2DFunction& function = *reinterpret_cast(object); int xsize, ysize; double xmin, xmax, ymin, ymax; vector values; function.getFunctionParameters(xsize, ysize, values, xmin, xmax, ymin, ymax); node.setDoubleProperty("xsize", xsize); node.setDoubleProperty("ysize", ysize); node.setDoubleProperty("xmin", xmin); node.setDoubleProperty("xmax", xmax); node.setDoubleProperty("ymin", ymin); node.setDoubleProperty("ymax", ymax); SerializationNode& valuesNode = node.createChildNode("Values"); for (auto v : values) valuesNode.createChildNode("Value").setDoubleProperty("v", v); } void* Continuous2DFunctionProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); const SerializationNode& valuesNode = node.getChildNode("Values"); vector values; for (auto& child : valuesNode.getChildren()) values.push_back(child.getDoubleProperty("v")); return new Continuous2DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), values, node.getDoubleProperty("xmin"), node.getDoubleProperty("xmax"), node.getDoubleProperty("ymin"), node.getDoubleProperty("ymax")); } Continuous3DFunctionProxy::Continuous3DFunctionProxy() : SerializationProxy("Continuous3DFunction") { } void Continuous3DFunctionProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const Continuous3DFunction& function = *reinterpret_cast(object); int xsize, ysize, zsize; double xmin, xmax, ymin, ymax, zmin, zmax; vector values; function.getFunctionParameters(xsize, ysize, zsize, values, xmin, xmax, ymin, ymax, zmin, zmax); node.setDoubleProperty("xsize", xsize); node.setDoubleProperty("ysize", ysize); node.setDoubleProperty("zsize", zsize); node.setDoubleProperty("xmin", xmin); node.setDoubleProperty("xmax", xmax); node.setDoubleProperty("ymin", ymin); node.setDoubleProperty("ymax", ymax); node.setDoubleProperty("zmin", zmin); node.setDoubleProperty("zmax", zmax); SerializationNode& valuesNode = node.createChildNode("Values"); for (auto v : values) valuesNode.createChildNode("Value").setDoubleProperty("v", v); } void* Continuous3DFunctionProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); const SerializationNode& valuesNode = node.getChildNode("Values"); vector values; for (auto& child : valuesNode.getChildren()) values.push_back(child.getDoubleProperty("v")); return new Continuous3DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), node.getIntProperty("zsize"), values, node.getDoubleProperty("xmin"), node.getDoubleProperty("xmax"), node.getDoubleProperty("ymin"), node.getDoubleProperty("ymax"), node.getDoubleProperty("zmin"), node.getDoubleProperty("zmax")); } Discrete1DFunctionProxy::Discrete1DFunctionProxy() : SerializationProxy("Discrete1DFunction") { } void Discrete1DFunctionProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const Discrete1DFunction& function = *reinterpret_cast(object); vector values; function.getFunctionParameters(values); SerializationNode& valuesNode = node.createChildNode("Values"); for (auto v : values) valuesNode.createChildNode("Value").setDoubleProperty("v", v); } void* Discrete1DFunctionProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); const SerializationNode& valuesNode = node.getChildNode("Values"); vector values; for (auto& child : valuesNode.getChildren()) values.push_back(child.getDoubleProperty("v")); return new Discrete1DFunction(values); } Discrete2DFunctionProxy::Discrete2DFunctionProxy() : SerializationProxy("Discrete2DFunction") { } void Discrete2DFunctionProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const Discrete2DFunction& function = *reinterpret_cast(object); int xsize, ysize; vector values; function.getFunctionParameters(xsize, ysize, values); node.setDoubleProperty("xsize", xsize); node.setDoubleProperty("ysize", ysize); SerializationNode& valuesNode = node.createChildNode("Values"); for (auto v : values) valuesNode.createChildNode("Value").setDoubleProperty("v", v); } void* Discrete2DFunctionProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); const SerializationNode& valuesNode = node.getChildNode("Values"); vector values; for (auto& child : valuesNode.getChildren()) values.push_back(child.getDoubleProperty("v")); return new Discrete2DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), values); } Discrete3DFunctionProxy::Discrete3DFunctionProxy() : SerializationProxy("Discrete3DFunction") { } void Discrete3DFunctionProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const Discrete3DFunction& function = *reinterpret_cast(object); int xsize, ysize, zsize; vector values; function.getFunctionParameters(xsize, ysize, zsize, values); node.setDoubleProperty("xsize", xsize); node.setDoubleProperty("ysize", ysize); node.setDoubleProperty("zsize", zsize); SerializationNode& valuesNode = node.createChildNode("Values"); for (auto v : values) valuesNode.createChildNode("Value").setDoubleProperty("v", v); } void* Discrete3DFunctionProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); const SerializationNode& valuesNode = node.getChildNode("Values"); vector values; for (auto& child : valuesNode.getChildren()) values.push_back(child.getDoubleProperty("v")); return new Discrete3DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), node.getIntProperty("zsize"), values); }