OpenMD 3.0
Molecular Dynamics in the Open
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Constraint.cpp
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
21
22#include <cstdio>
23
24#include "utils/simError.h"
25
26namespace QuantLib {
27
28 Constraint::Constraint(Constraint::Impl* impl) : impl_(impl) {}
29
30 RealType Constraint::update(DynamicVector<RealType>& params,
31 const DynamicVector<RealType>& direction,
32 RealType beta) {
33 RealType diff = beta;
34 DynamicVector<RealType> newParams = params + diff * direction;
35 bool valid = test(newParams);
36 int icount = 0;
37 while (!valid) {
38 if (icount > 200) {
39 snprintf(painCave.errMsg, MAX_SIM_ERROR_MSG_LENGTH,
40 "can't update parameter vector\n");
41 painCave.isFatal = 1;
42 painCave.severity = OPENMD_ERROR;
43 simError();
44 }
45 diff *= 0.5;
46 icount++;
47 newParams = params + diff * direction;
48 valid = test(newParams);
49 }
50 params += diff * direction;
51 return diff;
52 }
53
54} // namespace QuantLib
Abstract constraint class.
Dynamically-sized vector class.