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lammps/lib/colvars/lepton/src/Operation.cpp
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Operation.cpp
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/* -------------------------------------------------------------------------- *
* Lepton *
* -------------------------------------------------------------------------- *
* This is part of the Lepton expression parser 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) 2009-2015 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 "lepton/Operation.h"
#include "lepton/ExpressionTreeNode.h"
#include "MSVC_erfc.h"
using namespace Lepton;
using namespace std;
double Operation::Erf::evaluate(double* args, const map<string, double>& variables) const {
return erf(args[0]);
}
double Operation::Erfc::evaluate(double* args, const map<string, double>& variables) const {
return erfc(args[0]);
}
ExpressionTreeNode Operation::Constant::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Constant(0.0));
}
ExpressionTreeNode Operation::Variable::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
if (variable == name)
return ExpressionTreeNode(new Operation::Constant(1.0));
return ExpressionTreeNode(new Operation::Constant(0.0));
}
ExpressionTreeNode Operation::Custom::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
if (function->getNumArguments() == 0)
return ExpressionTreeNode(new Operation::Constant(0.0));
ExpressionTreeNode result = ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, 0), children), childDerivs[0]);
for (int i = 1; i < getNumArguments(); i++) {
result = ExpressionTreeNode(new Operation::Add(),
result,
ExpressionTreeNode(new Operation::Multiply(), ExpressionTreeNode(new Operation::Custom(*this, i), children), childDerivs[i]));
}
return result;
}
ExpressionTreeNode Operation::Add::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Add(), childDerivs[0], childDerivs[1]);
}
ExpressionTreeNode Operation::Subtract::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Subtract(), childDerivs[0], childDerivs[1]);
}
ExpressionTreeNode Operation::Multiply::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Add(),
ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1]),
ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]));
}
ExpressionTreeNode Operation::Divide::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Divide(),
ExpressionTreeNode(new Operation::Subtract(),
ExpressionTreeNode(new Operation::Multiply(), children[1], childDerivs[0]),
ExpressionTreeNode(new Operation::Multiply(), children[0], childDerivs[1])),
ExpressionTreeNode(new Operation::Square(), children[1]));
}
ExpressionTreeNode Operation::Power::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Add(),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Multiply(),
children[1],
ExpressionTreeNode(new Operation::Power(),
children[0], ExpressionTreeNode(new Operation::AddConstant(-1.0), children[1]))),
childDerivs[0]),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Log(), children[0]),
ExpressionTreeNode(new Operation::Power(), children[0], children[1])),
childDerivs[1]));
}
ExpressionTreeNode Operation::Negate::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Negate(), childDerivs[0]);
}
ExpressionTreeNode Operation::Sqrt::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::MultiplyConstant(0.5),
ExpressionTreeNode(new Operation::Reciprocal(),
ExpressionTreeNode(new Operation::Sqrt(), children[0]))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Exp::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Exp(), children[0]),
childDerivs[0]);
}
ExpressionTreeNode Operation::Log::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Reciprocal(), children[0]),
childDerivs[0]);
}
ExpressionTreeNode Operation::Sin::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Cos(), children[0]),
childDerivs[0]);
}
ExpressionTreeNode Operation::Cos::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Sin(), children[0])),
childDerivs[0]);
}
ExpressionTreeNode Operation::Sec::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Sec(), children[0]),
ExpressionTreeNode(new Operation::Tan(), children[0])),
childDerivs[0]);
}
ExpressionTreeNode Operation::Csc::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Csc(), children[0]),
ExpressionTreeNode(new Operation::Cot(), children[0]))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Tan::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Square(),
ExpressionTreeNode(new Operation::Sec(), children[0])),
childDerivs[0]);
}
ExpressionTreeNode Operation::Cot::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Square(),
ExpressionTreeNode(new Operation::Csc(), children[0]))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Asin::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Reciprocal(),
ExpressionTreeNode(new Operation::Sqrt(),
ExpressionTreeNode(new Operation::Subtract(),
ExpressionTreeNode(new Operation::Constant(1.0)),
ExpressionTreeNode(new Operation::Square(), children[0])))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Acos::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Reciprocal(),
ExpressionTreeNode(new Operation::Sqrt(),
ExpressionTreeNode(new Operation::Subtract(),
ExpressionTreeNode(new Operation::Constant(1.0)),
ExpressionTreeNode(new Operation::Square(), children[0]))))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Atan::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Reciprocal(),
ExpressionTreeNode(new Operation::AddConstant(1.0),
ExpressionTreeNode(new Operation::Square(), children[0]))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Sinh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Cosh(),
children[0]),
childDerivs[0]);
}
ExpressionTreeNode Operation::Cosh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Sinh(),
children[0]),
childDerivs[0]);
}
ExpressionTreeNode Operation::Tanh::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Subtract(),
ExpressionTreeNode(new Operation::Constant(1.0)),
ExpressionTreeNode(new Operation::Square(),
ExpressionTreeNode(new Operation::Tanh(), children[0]))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Erf::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Constant(2.0/sqrt(M_PI))),
ExpressionTreeNode(new Operation::Exp(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Square(), children[0])))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Erfc::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Constant(-2.0/sqrt(M_PI))),
ExpressionTreeNode(new Operation::Exp(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Square(), children[0])))),
childDerivs[0]);
}
ExpressionTreeNode Operation::Step::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Constant(0.0));
}
ExpressionTreeNode Operation::Delta::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Constant(0.0));
}
ExpressionTreeNode Operation::Square::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::MultiplyConstant(2.0),
children[0]),
childDerivs[0]);
}
ExpressionTreeNode Operation::Cube::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::MultiplyConstant(3.0),
ExpressionTreeNode(new Operation::Square(), children[0])),
childDerivs[0]);
}
ExpressionTreeNode Operation::Reciprocal::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::Negate(),
ExpressionTreeNode(new Operation::Reciprocal(),
ExpressionTreeNode(new Operation::Square(), children[0]))),
childDerivs[0]);
}
ExpressionTreeNode Operation::AddConstant::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return childDerivs[0];
}
ExpressionTreeNode Operation::MultiplyConstant::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::MultiplyConstant(value),
childDerivs[0]);
}
ExpressionTreeNode Operation::PowerConstant::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Multiply(),
ExpressionTreeNode(new Operation::MultiplyConstant(value),
ExpressionTreeNode(new Operation::PowerConstant(value-1),
children[0])),
childDerivs[0]);
}
ExpressionTreeNode Operation::Min::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
ExpressionTreeNode step(new Operation::Step(),
ExpressionTreeNode(new Operation::Subtract(), children[0], children[1]));
return ExpressionTreeNode(new Operation::Subtract(),
ExpressionTreeNode(new Operation::Multiply(), childDerivs[1], step),
ExpressionTreeNode(new Operation::Multiply(), childDerivs[0],
ExpressionTreeNode(new Operation::AddConstant(-1), step)));
}
ExpressionTreeNode Operation::Max::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
ExpressionTreeNode step(new Operation::Step(),
ExpressionTreeNode(new Operation::Subtract(), children[0], children[1]));
return ExpressionTreeNode(new Operation::Subtract(),
ExpressionTreeNode(new Operation::Multiply(), childDerivs[0], step),
ExpressionTreeNode(new Operation::Multiply(), childDerivs[1],
ExpressionTreeNode(new Operation::AddConstant(-1), step)));
}
ExpressionTreeNode Operation::Abs::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
ExpressionTreeNode step(new Operation::Step(), children[0]);
return ExpressionTreeNode(new Operation::Multiply(),
childDerivs[0],
ExpressionTreeNode(new Operation::AddConstant(-1),
ExpressionTreeNode(new Operation::MultiplyConstant(2), step)));
}
ExpressionTreeNode Operation::Floor::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Constant(0.0));
}
ExpressionTreeNode Operation::Ceil::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
return ExpressionTreeNode(new Operation::Constant(0.0));
}
ExpressionTreeNode Operation::Select::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
vector<ExpressionTreeNode> derivChildren;
derivChildren.push_back(children[0]);
derivChildren.push_back(childDerivs[1]);
derivChildren.push_back(childDerivs[2]);
return ExpressionTreeNode(new Operation::Select(), derivChildren);
}
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