MPQC  3.0.0-alpha
scextrap.h
1 //
2 // scextrap.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifndef _math_optimize_scextrap_h
29 #define _math_optimize_scextrap_h
30 
31 #include <util/class/class.h>
32 #include <util/state/state.h>
33 #include <util/keyval/keyval.h>
34 
35 namespace sc {
36 
39 class SCExtrapData: public SavableState {
40  public:
42  SCExtrapData();
45  virtual ~SCExtrapData();
46 
48 
50  virtual SCExtrapData* copy() = 0;
52  virtual void zero() = 0;
55  virtual void accumulate_scaled(double scale, const Ref<SCExtrapData>&) = 0;
56 };
57 
58 
61 class SCExtrapError: public SavableState {
62  public:
64  SCExtrapError();
67  virtual ~SCExtrapError();
68 
70 
72  virtual double error() = 0;
74  virtual double scalar_product(const Ref<SCExtrapError>&) = 0;
75 };
76 
77 
84  private:
85  double error_;
86  int errorset_;
87  double tolerance_;
88  protected:
89  void set_error(double e) { error_ = e; errorset_ = 1; }
90  public:
98 
100 
101  void set_tolerance(double t) { tolerance_ = t; }
102  double tolerance() { return tolerance_; }
103  double error() { return error_; }
104 
105  int converged() { return errorset_? error_ <= tolerance_ : 0; }
106 
107  // Makes a copy of data and returns the extrapolation in
108  // data. A reference to error is saved so a copy must
109  // be given to extrapolate if error could be changed.
110  virtual int extrapolate(const Ref<SCExtrapData>& data,
111  const Ref<SCExtrapError>& error) = 0;
112 
113  // Extrapolation should be started when this is called,
114  // if it hasn't already started. The default starting
115  // point is implemenation dependent. This member might
116  // do nothing in some implementations.
117  virtual void start_extrapolation();
118 
123  virtual void reinitialize(Ref<SCExtrapData> data=0) =0;
124 };
125 
126 }
127 
128 #endif
129 
130 // Local Variables:
131 // mode: c++
132 // c-file-style: "CLJ"
133 // End:
sc::SCExtrapError::error
virtual double error()=0
Returns some measure of the total error.
sc::SCExtrapData::copy
virtual SCExtrapData * copy()=0
Return a copy of this.
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::SCExtrapData::zero
virtual void zero()=0
Set this to zero.
sc::SCExtrapError::scalar_product
virtual double scalar_product(const Ref< SCExtrapError > &)=0
Performs a scalar product between this and the given SCExtrapError.
sc::SelfConsistentExtrapolation::save_data_state
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::StateIn
Definition: statein.h:79
sc::SCExtrapError::save_data_state
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::SCExtrapData
SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.
Definition: scextrap.h:39
sc::SelfConsistentExtrapolation::reinitialize
virtual void reinitialize(Ref< SCExtrapData > data=0)=0
This must be called if the extrapolation object is to be used again.
sc::SelfConsistentExtrapolation
The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a sel...
Definition: scextrap.h:83
sc::SCExtrapError::SCExtrapError
SCExtrapError()
Construct a new SCExtrapError.
sc::StateOut
Definition: stateout.h:71
sc::SCExtrapError
SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
Definition: scextrap.h:61
sc::SCExtrapData::save_data_state
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::SavableState
Base class for objects that can save/restore state.
Definition: state.h:45
sc::SCExtrapData::SCExtrapData
SCExtrapData()
Construct a new SCExtrapData.
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::SCExtrapData::accumulate_scaled
virtual void accumulate_scaled(double scale, const Ref< SCExtrapData > &)=0
The passed SCExtrapData is accumulated into this after applying the scaling factor.

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