BALL
1.5.0
include
BALL
QSAR
oplsModel.h
Go to the documentation of this file.
1
// -*- Mode: C++; tab-width: 2; -*-
2
// vi: set ts=2:
3
//
4
//
5
6
#ifndef OPLSMODEL
7
#define OPLSMODEL
8
9
#ifndef PLSMODEL
10
#include <
BALL/QSAR/plsModel.h
>
11
#endif
12
13
14
15
namespace
BALL
16
{
17
namespace
QSAR
18
{
19
class
BALL_EXPORT
OPLSModel
:
public
PLSModel
20
{
21
public
:
25
OPLSModel
(
const
QSARData
& q);
26
27
~OPLSModel
();
28
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
30
31
34
35
37
void
train
();
38
39
const
Eigen::MatrixXd*
getWOrtho
();
40
41
const
Eigen::MatrixXd*
getTOrtho
();
42
43
int
getNoOrthoComponents
();
44
45
void
setNoOrthoComponents
(
int
d);
46
47
bool
optimizeParameters
(
int
k
,
int
no_steps);
48
//RowVector predict(const vector<double>& substance, bool transform);
49
50
void
setParameters
(vector<double>& v);
51
52
vector<double>
getParameters
()
const
;
54
55
56
private
:
60
Eigen::MatrixXd T_ortho_;
61
Eigen::MatrixXd W_ortho_;
62
63
int
no_ortho_components_;
65
};
66
}
67
}
68
69
70
#endif // OPLSMODEL
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::QSAR::OPLSModel::getWOrtho
const Eigen::MatrixXd * getWOrtho()
BALL::QSAR::OPLSModel::~OPLSModel
~OPLSModel()
BALL::QSAR::OPLSModel::getNoOrthoComponents
int getNoOrthoComponents()
BALL::QSAR::OPLSModel::setParameters
void setParameters(vector< double > &v)
BALL::QSAR::OPLSModel::getParameters
vector< double > getParameters() const
BALL::QSAR::OPLSModel
Definition:
oplsModel.h:20
BALL
Definition:
constants.h:13
BALL::QSAR::QSARData
Definition:
QSARData.h:56
BALL::QSAR::OPLSModel::optimizeParameters
bool optimizeParameters(int k, int no_steps)
BALL::QSAR::OPLSModel::setNoOrthoComponents
void setNoOrthoComponents(int d)
plsModel.h
BALL::QSAR::OPLSModel::OPLSModel
OPLSModel(const QSARData &q)
BALL::QSAR::OPLSModel::train
void train()
BALL::Constants::k
BALL_EXTERN_VARIABLE const double k
Definition:
constants.h:93
BALL::QSAR::OPLSModel::getTOrtho
const Eigen::MatrixXd * getTOrtho()
BALL::QSAR::PLSModel
Definition:
plsModel.h:29
Generated by
1.8.20