OpenMD 3.1
Molecular Dynamics in the Open
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Constraint.hpp
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1/* -*- mode: c++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- */
2
3/*
4 Copyright (C) 2001, 2002, 2003 Sadruddin Rejeb
5
6 This file is part of QuantLib, a free-software/open-source library
7 for financial quantitative analysts and developers - http://quantlib.org/
8
9 QuantLib is free software: you can redistribute it and/or modify it
10 under the terms of the QuantLib license. You should have received a
11 copy of the license along with this program; if not, please email
12 <quantlib-dev@lists.sf.net>. The license is also available online at
13 <http://quantlib.org/license.shtml>.
14
15 This program is distributed in the hope that it will be useful, but WITHOUT
16 ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
17 FOR A PARTICULAR PURPOSE. See the license for more details.
18*/
19
20/*! \file constraint.hpp
21 \brief Abstract constraint class
22*/
23
24#ifndef quantlib_optimization_constraint_h
25#define quantlib_optimization_constraint_h
26
27#include <config.h>
28
30
31using namespace OpenMD;
32namespace QuantLib {
33
34 //! Base constraint class
35 class Constraint {
36 protected:
37 //! Base class for constraint implementations
38 class Impl {
39 public:
40 virtual ~Impl() {}
41 //! Tests if params satisfy the constraint
42 virtual bool test(const DynamicVector<RealType>& params) const = 0;
43 };
44 Impl* impl_;
45
46 public:
47 bool empty() const { return !impl_; }
48 bool test(const DynamicVector<RealType>& p) const { return impl_->test(p); }
49 RealType update(DynamicVector<RealType>& p,
50 const DynamicVector<RealType>& direction, RealType beta);
51 Constraint(Impl* impl = NULL);
52 virtual ~Constraint() { delete impl_; }
53 };
54
55 //! No constraint
56 class NoConstraint : public Constraint {
57 private:
58 class Impl : public Constraint::Impl {
59 public:
60 bool test(const DynamicVector<RealType>&) const { return true; }
61 };
62
63 public:
64 NoConstraint() : Constraint(new NoConstraint::Impl()) {}
65 };
66
67 //! %Constraint imposing positivity to all arguments
69 private:
70 class Impl : public Constraint::Impl {
71 public:
72 bool test(const DynamicVector<RealType>& params) const {
73 for (size_t i = 0; i < params.size(); ++i) {
74 if (params[i] <= 0.0) return false;
75 }
76 return true;
77 }
78 };
79
80 public:
81 PositiveConstraint() : Constraint(new PositiveConstraint::Impl) {}
82 };
83
84 //! %Constraint imposing all arguments to be in [low,high]
86 private:
87 class Impl : public Constraint::Impl {
88 public:
89 Impl(RealType low, RealType high) : low_(low), high_(high) {}
90 bool test(const DynamicVector<RealType>& params) const {
91 for (size_t i = 0; i < params.size(); i++) {
92 if ((params[i] < low_) || (params[i] > high_)) return false;
93 }
94 return true;
95 }
96
97 private:
98 RealType low_, high_;
99 };
100
101 public:
102 BoundaryConstraint(RealType low, RealType high) :
103 Constraint(new BoundaryConstraint::Impl(low, high)) {}
104 };
105
106 //! %Constraint enforcing both given sub-constraints
108 private:
109 class Impl : public Constraint::Impl {
110 public:
111 Impl(const Constraint& c1, const Constraint& c2) : c1_(c1), c2_(c2) {}
112 bool test(const DynamicVector<RealType>& params) const {
113 return c1_.test(params) && c2_.test(params);
114 }
115
116 private:
117 Constraint c1_, c2_;
118 };
119
120 public:
121 CompositeConstraint(const Constraint& c1, const Constraint& c2) :
122 Constraint(new CompositeConstraint::Impl(c1, c2)) {}
123 };
124
125} // namespace QuantLib
126
127#endif
Dynamically-sized vector class.
Constraint imposing all arguments to be in [low,high]
Constraint enforcing both given sub-constraints
Base class for constraint implementations.
virtual bool test(const DynamicVector< RealType > &params) const =0
Tests if params satisfy the constraint.
Base constraint class.
Constraint imposing positivity to all arguments
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.