/usr/include/BALL/QSAR/fitModel.h is in libball1.4-dev 1.4.1+20111206-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 | /* fitModel.h
*
* Copyright (C) 2009 Marcel Schumann
*
* This file is part of QuEasy -- A Toolbox for Automated QSAR Model
* Construction and Validation.
* QuEasy is free software; you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation; either version 3 of the License, or (at
* your option) any later version.
*
* QuEasy is distributed in the hope that it will be useful, but
* WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program; if not, see <http://www.gnu.org/licenses/>.
*/
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef FMODEL
#define FMODEL
#ifndef NLMODEL
#include <BALL/QSAR/nonlinearModel.h>
#endif
#include <gsl/gsl_multifit_nlin.h>
#include <gsl/gsl_deriv.h>
#include <gsl/gsl_math.h>
#include <BALL/MATHS/parsedFunction.h>
//#include <list>
namespace BALL
{
namespace QSAR
{
class BALL_EXPORT FitModel : public NonLinearModel
{
public:
/** @name Constructors and Destructors
*/
//@{
FitModel(const QSARData& q);
FitModel(const QSARData& q, vector<String>& eq, vector<double>& guess);
FitModel(const QSARData& q, vector<String>& eq, vector<vector<String> >& deq, vector<double>& guess);
//~FitModel();
//@}
/** @name Accessors
*/
//@{
/** sets all equations and their derivatives
@param eq vector containing one equation for each column of Y
@param deq derivatives of each equation in one vector */
void setEquations(vector<String>& eq, vector<vector<String> >& deq);
/** sets all equations but no derivatives. Since no derivatives are given, numerical derivation will be used during training. */
void setEquations(vector<String>& eq);
/** starts training the FitModel using Levenberg-Marquardt */
void train();
Vector<double> predict(const vector<double>& substance, bool transform=1);
void setInitialGuess(vector<double>& d);
//@}
private:
/** @name Attributes
*/
//@{
/** saves one equations for the prediction of each activitiy, i.e. one String for each column of Y */
vector<String> allEquations_;
/** saves all derivatives of one equation in one vector */
vector<vector<String> > allDiffEquations_;
/** saves the approximated coefficients for each equation, i.e. one String for each column of Y */
//vector<String> allCoefficients;
vector<double> initial_guess_;
//@}
};
const Matrix<double>* fitX;
Matrix<double>* fitY;
String* equation;
vector<String>* diffEquations;
ParsedFunction<double>* f;
unsigned int c; // current column
double getFunctionValue(double X, void* params);
int setF(const gsl_vector* x, void* params, gsl_vector* f);
int setDf(const gsl_vector * x, void* params, gsl_matrix * df);
int setFdf (const gsl_vector * x, void *params, gsl_vector * f, gsl_matrix * df);
gsl_multifit_function_fdf make_fdf (int (* f) (const gsl_vector *, void *, gsl_vector *),
int (* df) (const gsl_vector *, void *, gsl_matrix *),
int (* fdf) (const gsl_vector *, void *, gsl_vector *, gsl_matrix *),
size_t n,
size_t p, void * params );
}
}
#endif // FMODEL
|