MPQC 3.0.0-alpha
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transform.h
1//
2// transform.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_transform_h
29#define _math_optimize_transform_h
30
31#include <math/scmat/matrix.h>
32
33namespace sc {
34
39 protected:
40 // The linear part of the nonlinear transform. This must
41 // be initialized by derived classes in their
42 // transform_coordinates routine (or the transform
43 // members must be overridden so it is ignored).
44 RefSCMatrix linear_transform_;
45 public:
47
49 virtual void transform_coordinates(const RefSCVector& x) = 0;
53 virtual void transform_gradient(const RefSCVector& g);
57 virtual void transform_hessian(const RefSymmSCMatrix& h);
61 virtual void transform_ihessian(const RefSymmSCMatrix &ih);
62};
63
64
65
80
81}
82
83#endif
84
85// Local Variables:
86// mode: c++
87// c-file-style: "CLJ"
88// End:
The IdentityTransform is a special case of NonlinearTransform were no transformation takes place.
Definition transform.h:69
void transform_gradient(const RefSCVector &g)
Transform the gradient at a point in the new coordinate system.
void transform_ihessian(const RefSymmSCMatrix &ih)
Transform the inverse of the hessian.
void transform_hessian(const RefSymmSCMatrix &h)
Transform the hessian to the new coordinate system.
void transform_coordinates(const RefSCVector &x)
These override the tranformation members of NonlinearTransform and do nothing.
The NonlinearTransform class transforms between two nonlinear coordinate systems.
Definition transform.h:38
virtual void transform_hessian(const RefSymmSCMatrix &h)
Transform the hessian to the new coordinate system.
virtual void transform_ihessian(const RefSymmSCMatrix &ih)
Transform the inverse of the hessian.
virtual void transform_coordinates(const RefSCVector &x)=0
Transform the coordinates.
virtual void transform_gradient(const RefSCVector &g)
Transform the gradient at a point in the new coordinate system.
The base class for all reference counted objects.
Definition ref.h:192
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition matrix.h:135
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:265
Contains all MPQC code up to version 3.
Definition mpqcin.h:14

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