PLearn 0.1
Public Member Functions | Static Public Member Functions | Public Attributes | Static Public Attributes | Protected Member Functions | Static Protected Member Functions | Private Types | Private Member Functions
PLearn::Molecule Class Reference

A molecular surface, represented by a list of points and features on them. More...

#include <Molecule.h>

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List of all members.

Public Member Functions

 Molecule ()
 Molecule (PLearn::Mat _chem, PLearn::Mat _geom, string vrml_file="")
virtual string classname () const
virtual OptionListgetOptionList () const
virtual OptionMapgetOptionMap () const
virtual RemoteMethodMapgetRemoteMethodMap () const
virtual MoleculedeepCopy (CopiesMap &copies) const
virtual void build ()
 Post-constructor.
virtual void makeDeepCopyFromShallowCopy (CopiesMap &copies)
 Transforms a shallow copy into a deep copy.
 Molecule ()
 Default constructor.
 Molecule (const PPath &filename)
 Constructor from files (call readFromFile). Usually used.
virtual void readFromFile (const PPath &filename)
 reads geometry from filename.vrml and features from filename.amat
virtual void writeToFile (const PPath &filename)
 writes geometry in filename.vrml and features in filename.amat
int n_points ()
 returns the number of points on the surface
virtual int n_features ()
 returns the dimension of the features vector
virtual string classname () const
virtual OptionListgetOptionList () const
virtual OptionMapgetOptionMap () const
virtual RemoteMethodMapgetRemoteMethodMap () const
virtual MoleculedeepCopy (CopiesMap &copies) const
virtual void build ()
 Post-constructor.
virtual void makeDeepCopyFromShallowCopy (CopiesMap &copies)
 Transforms a shallow copy into a deep copy.

Static Public Member Functions

static string _classname_ ()
static OptionList_getOptionList_ ()
static RemoteMethodMap_getRemoteMethodMap_ ()
static Object_new_instance_for_typemap_ ()
static bool _isa_ (const Object *o)
static void _static_initialize_ ()
static const PPathdeclaringFile ()
static std::string getVrmlType (const std::string &name)
static void readVrml (const std::string &name, PLearn::SurfMesh &sm)
static void writeVrml (const std::string &name, const std::string &to, PLearn::SurfMesh &sm)
static void getVrmlVertexCoords (const std::string &name, PLearn::Mat &xmat)
static void readMolecules (const std::string &fileName, std::vector< PMolecule > &storage)
static PMolecule readMolecule (const std::string &fileName)
static string _classname_ ()
static OptionList_getOptionList_ ()
static RemoteMethodMap_getRemoteMethodMap_ ()
static Object_new_instance_for_typemap_ ()
static bool _isa_ (const Object *o)
static void _static_initialize_ ()
static const PPathdeclaringFile ()

Public Attributes

PLearn::Mat chem
PLearn::Mat geom
string vrml_file
Mat coordinates
 ### declare public option fields (such as build options) here Start your comments with Doxygen-compatible comments such as //!
Mat features
 Mat containing the values of the chemical features at each point.
TVec< string > feature_names
 Name of the chemical features stored in 'features'.
TVec< intvrml_face_set
 List of point indices, used to define faces in VRML.
TVec< intvrml_line_set
 List of point indices, used to define lines in VRML.

Static Public Attributes

static StaticInitializer _static_initializer_

Protected Member Functions

virtual void readFromVRMLFile (const PPath &filename)
 Reads geometric informations from file.
virtual void readFromAMATFile (const PPath &filename)
 Reads features informations from file.
virtual void writeToVRMLFile (const PPath &filename)
 Saves the geometric informations in file.
virtual void writeToAMATFile (const PPath &filename)
 Saves the features informations in file.

Static Protected Member Functions

static void declareOptions (OptionList &ol)
 Declares this class' options.
static void declareOptions (OptionList &ol)
 Declares the class options.

Private Types

typedef Object inherited
typedef Object inherited

Private Member Functions

void build_ ()
 This does the actual building.
void build_ ()
 This does the actual building.

Detailed Description

A molecular surface, represented by a list of points and features on them.

The 3D coordinates and values of some chemical features are stored, as well as the name of these features, and informations that allow to save it as a VRML file. This class is usually built from a pair of (.vrml, .amat) files, or by deepCopy of an existing object.

Definition at line 21 of file Molecule.h.


Member Typedef Documentation

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 24 of file Molecule.h.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 62 of file SurfaceTemplate/Molecule.h.


Constructor & Destructor Documentation

PLearn::Molecule::Molecule ( )

Definition at line 9 of file Molecule.cc.

{}
PLearn::Molecule::Molecule ( PLearn::Mat  _chem,
PLearn::Mat  _geom,
string  vrml_file = "" 
)

Definition at line 10 of file Molecule.cc.

References PLearn::TMat< T >::length(), PLearn::TMat< T >::resize(), and PLearn::TMat< T >::width().

                                                         {
    chem.resize(_chem.length(), _chem.width() ) ; 
    chem << _chem ; 
     
    geom.resize(_geom.length(), _geom.width() ) ; 
    geom << _geom ; 
    this->vrml_file = vrml_file ; 
    
}

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PLearn::Molecule::Molecule ( )

Default constructor.

PLearn::Molecule::Molecule ( const PPath filename)

Constructor from files (call readFromFile). Usually used.

Definition at line 61 of file SurfaceTemplate/Molecule.cc.

{
    readFromFile( filename );
    build();
}

Member Function Documentation

string PLearn::Molecule::_classname_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

static string PLearn::Molecule::_classname_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

OptionList & PLearn::Molecule::_getOptionList_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

static OptionList& PLearn::Molecule::_getOptionList_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

RemoteMethodMap & PLearn::Molecule::_getRemoteMethodMap_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

static RemoteMethodMap& PLearn::Molecule::_getRemoteMethodMap_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

static bool PLearn::Molecule::_isa_ ( const Object o) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

bool PLearn::Molecule::_isa_ ( const Object o) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

static Object* PLearn::Molecule::_new_instance_for_typemap_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Object * PLearn::Molecule::_new_instance_for_typemap_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

static void PLearn::Molecule::_static_initialize_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

StaticInitializer Molecule::_static_initializer_ & PLearn::Molecule::_static_initialize_ ( ) [static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

virtual void PLearn::Molecule::build ( ) [virtual]

Post-constructor.

The normal implementation should call simply inherited::build(), then this class's build_(). This method should be callable again at later times, after modifying some option fields to change the "architecture" of the object.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

void PLearn::Molecule::build ( ) [virtual]

Post-constructor.

The normal implementation should call simply inherited::build(), then this class's build_(). This method should be callable again at later times, after modifying some option fields to change the "architecture" of the object.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 45 of file Molecule.cc.

Referenced by PLearn::Template::build().

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void PLearn::Molecule::build_ ( ) [private]

This does the actual building.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

void PLearn::Molecule::build_ ( ) [private]

This does the actual building.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 42 of file Molecule.cc.

{}
string PLearn::Molecule::classname ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

virtual string PLearn::Molecule::classname ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

void PLearn::Molecule::declareOptions ( OptionList ol) [static, protected]

Declares this class' options.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 25 of file Molecule.cc.

References PLearn::declareOption().

Referenced by PLearn::Template::declareOptions().

{
  declareOption(ol, "chem", &Molecule::chem, OptionBase::buildoption,
                "Chemical Properties");

  declareOption(ol, "geom", &Molecule::geom,
                OptionBase::buildoption,
                "Geom Properties");
  
  declareOption(ol, "vrml_file", &Molecule::vrml_file,
                OptionBase::buildoption,
                "The vrml filename");

  // Now call the parent class' declareOptions
  inherited::declareOptions(ol);
}

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static void PLearn::Molecule::declareOptions ( OptionList ol) [static, protected]

Declares the class options.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

static const PPath& PLearn::Molecule::declaringFile ( ) [inline, static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 110 of file SurfaceTemplate/Molecule.h.

:
    //#####  Protected Options  ###############################################
static const PPath& PLearn::Molecule::declaringFile ( ) [inline, static]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 47 of file Molecule.h.

virtual Molecule* PLearn::Molecule::deepCopy ( CopiesMap copies) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Molecule * PLearn::Molecule::deepCopy ( CopiesMap copies) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

OptionList & PLearn::Molecule::getOptionList ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

virtual OptionList& PLearn::Molecule::getOptionList ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

virtual OptionMap& PLearn::Molecule::getOptionMap ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

OptionMap & PLearn::Molecule::getOptionMap ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

RemoteMethodMap & PLearn::Molecule::getRemoteMethodMap ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 23 of file Molecule.cc.

virtual RemoteMethodMap& PLearn::Molecule::getRemoteMethodMap ( ) const [virtual]

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

string PLearn::Molecule::getVrmlType ( const std::string &  name) [static]

Definition at line 60 of file Molecule.cc.

References a, and PLERROR.

                                               {
        string name2 = name + ".vrml";
        ifstream os(name2.c_str());
        string temp,s;
        s="";
        while(os>>temp){
                s=s+temp;
        }
        string::size_type a = s.find("Line");
        if (a!= string::npos) return string("line");
        a = s.find("Face");
        if (a!=string::npos) return string("face");
        PLERROR("getType : Invalid VRML file");
        return "";
}
void PLearn::Molecule::getVrmlVertexCoords ( const std::string &  name,
PLearn::Mat xmat 
) [static]

Definition at line 93 of file Molecule.cc.

                                                              {
        SurfMesh xmesh = new SurfaceMesh();
        readVrml(name,xmesh);
        xmat = xmesh->getVertexCoords();
}
virtual void PLearn::Molecule::makeDeepCopyFromShallowCopy ( CopiesMap copies) [virtual]

Transforms a shallow copy into a deep copy.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

void PLearn::Molecule::makeDeepCopyFromShallowCopy ( CopiesMap copies) [virtual]

Transforms a shallow copy into a deep copy.

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 51 of file Molecule.cc.

References PLearn::deepCopyField().

Referenced by PLearn::Template::makeDeepCopyFromShallowCopy().

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virtual int PLearn::Molecule::n_features ( ) [inline, virtual]

returns the dimension of the features vector

Definition at line 104 of file SurfaceTemplate/Molecule.h.

Referenced by PLearn::MoleculeTemplate::build_(), and PLearn::MoleculeTemplate::writeToAMATFile().

{ return features.width(); }

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int PLearn::Molecule::n_points ( ) [inline]

returns the number of points on the surface

Definition at line 101 of file SurfaceTemplate/Molecule.h.

Referenced by PLearn::MoleculeTemplate::build_(), and PLearn::ScoreLayerVariable::build_().

{ return coordinates.length(); }

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void PLearn::Molecule::readFromAMATFile ( const PPath filename) [protected, virtual]

Reads features informations from file.

Reimplemented in PLearn::MoleculeTemplate.

Definition at line 153 of file SurfaceTemplate/Molecule.cc.

References PLearn::TMat< T >::compact(), PLearn::getDataSet(), and PLearn::VMat::toMat().

{
    // Read the chemical informations, contained in an AMAT file
    VMat features_ = getDataSet( filename );
    features = features_->toMat();
    features.compact(); // for use as Var storage

    feature_names = features_->fieldNames();
}

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void PLearn::Molecule::readFromFile ( const PPath filename) [virtual]

reads geometry from filename.vrml and features from filename.amat

Definition at line 67 of file SurfaceTemplate/Molecule.cc.

Referenced by PLearn::MoleculeTemplate::MoleculeTemplate().

{
    readFromVRMLFile( filename + ".vrml" );
    readFromAMATFile( filename + ".amat" );
}

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void PLearn::Molecule::readFromVRMLFile ( const PPath filename) [protected, virtual]

Reads geometric informations from file.

Definition at line 99 of file SurfaceTemplate/Molecule.cc.

References PLearn::loadFileAsString(), PLearn::openString(), PLearn::PStream::plearn_ascii, PLERROR, and PLearn::TVec< T >::toMat().

{
    // Read the geometrical informations, contained in a VRML file
    string vrml = loadFileAsString( filename );

    // Read the coordinates, and store them in coordinates
    size_t begin;
    size_t end;
    begin = vrml.find( "Coordinate3" );
    if( begin != string::npos )
    {
        begin = vrml.find( "[", begin );
        end = vrml.find( "]", begin );

        string coordinate3 = vrml.substr( begin, end - begin + 1 );
        PStream coords = openString( coordinate3, PStream::plearn_ascii );
        Vec coordinates_;
        coords >> coordinates_;
        coordinates = coordinates_->toMat( coordinates_->length() / 3, 3 );
    }
    else
        PLERROR("Molecule::readFromFile - File %s.vrml should contain a"
                " 'Coordinate3' block.\n", filename.c_str());

    // Read the other geometrical informations (edges or faces)
    // Search for edges informations
    begin = vrml.find( "IndexedFaceSet" );
    if( begin != string::npos )
    {
        begin = vrml.find( "[", begin );
        end = vrml.find( "]", begin );

        // store them in vrml_face_set
        string indexedfaceset = vrml.substr( begin, end - begin + 1 );
        PStream face_indices = openString( indexedfaceset,
                                           PStream::plearn_ascii );
        face_indices >> vrml_face_set;
    }

    // Search for edges informations
    begin = vrml.find( "IndexedLineSet" );
    if( begin != string::npos )
    {
        begin = vrml.find( "[", begin );
        end = vrml.find( "]", begin );

        // store them in vrml_line_set
        string indexedlineset = vrml.substr( begin, end - begin + 1 );
        PStream line_indices = openString( indexedlineset,
                                           PStream::plearn_ascii );
        line_indices >> vrml_line_set;
    }
}

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PMolecule PLearn::Molecule::readMolecule ( const std::string &  fileName) [static]

Definition at line 100 of file Molecule.cc.

References PLearn::getDataSet(), i, PLearn::TMat< T >::length(), PLearn::normalize(), PLearn::TMat< T >::resize(), PLearn::selectColumns(), and PLearn::VMat::toMat().

Referenced by PLearn::WeightedLogGaussian::fprop().

                                                   {


        Vec column_indices(5) ; 
        for(int i=0 ; i<5 ; ++i) column_indices[i] = i ; 


        Mat chem, geom ; 
        VMat t = getDataSet(file + ".amat") ; 
        Mat full_chem = t.toMat() ; 
        chem.resize(full_chem.length() ,5 ) ; 
        selectColumns(full_chem , column_indices , chem) ; 
        normalize(chem) ;         
        Molecule::getVrmlVertexCoords(file,geom);
//        Molecule m(chem,geom) ; 

        PMolecule pm = new Molecule(chem , geom ,file+".vrml" ) ; 
        return pm ;

}

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void PLearn::Molecule::readMolecules ( const std::string &  fileName,
std::vector< PMolecule > &  storage 
) [static]

Definition at line 120 of file Molecule.cc.

Referenced by PLearn::MoleculeTemplateLearner::build_().

                                                                                  {

        ifstream f(fileName.c_str());
        string file;
    

        while(f>>file){
//              load(file+"SurfacePrpi.mat",chem);
                storage.push_back(readMolecule(file)) ;                 
        }
    
}

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void PLearn::Molecule::readVrml ( const std::string &  name,
PLearn::SurfMesh sm 
) [static]

Definition at line 76 of file Molecule.cc.

                                                      {
        string type = getVrmlType(name);
        if(type=="line"){
                sm->readVRMLIndexedLineSet(name+".vrml");
        }else if(type=="face"){
                sm->readVRMLIndexedFaceSet(name+".vrml");                
        }
}
void PLearn::Molecule::writeToAMATFile ( const PPath filename) [protected, virtual]

Saves the features informations in file.

Reimplemented in PLearn::MoleculeTemplate.

Definition at line 239 of file SurfaceTemplate/Molecule.cc.

{
    VMat features_ = new MemoryVMatrix( features );
    features_->declareFieldNames( feature_names );
    features_->saveAMAT( filename, false );
}
void PLearn::Molecule::writeToFile ( const PPath filename) [virtual]

writes geometry in filename.vrml and features in filename.amat

Definition at line 73 of file SurfaceTemplate/Molecule.cc.

{
    writeToVRMLFile( filename + ".vrml" );
    writeToAMATFile( filename + ".amat" );
}
void PLearn::Molecule::writeToVRMLFile ( const PPath filename) [protected, virtual]

Saves the geometric informations in file.

Definition at line 163 of file SurfaceTemplate/Molecule.cc.

References PLearn::endl(), i, j, PLearn::openFile(), and PLearn::PStream::raw_ascii.

{
    PStream vrml = openFile( filename, PStream::raw_ascii, "w" );

    // writes VRML header and beginning of file
    vrml<< "#VRML V1.0 ascii" << endl
        << endl
        << "Separator {" << endl
        << "    Material {" << endl
        << "        diffuseColor [ 1 1 1 ]" << endl
        << "    }" << endl
        << endl;

    // writes coordinates
    vrml<< "    Coordinate3 {" << endl
        << "        point [" << endl;

    for( int i=0 ; i<coordinates.length() ; i++ )
    {
        vrml<< "            ";
        for( int j=0 ; j<3 ; j++ )
            vrml<< coordinates(i,j) << " ";

        vrml<< "," << endl;
    }

    vrml<< "        ]" << endl
        << "    }" << endl
        << endl;

    // writes FaceSet (if any)
    int faceset_size = vrml_face_set.size();
    if( faceset_size > 0 )
    {
        vrml<< "    IndexedFaceSet {" << endl
            << "        coordIndex [" << endl
            << "            " ;
        for( int i=0 ; i<faceset_size ; i++ )
        {
            int index = vrml_face_set[i];
            if( index < 0 )
                vrml<< "-1," << endl
                    << "            ";
            else
                vrml<< index << ", ";
        }
        vrml<< "]" << endl
            << "    }" << endl
            << endl;
    }

    // writes LineSet (if any)
    int lineset_size = vrml_line_set.size();
    if( lineset_size > 0 )
    {
        vrml<< "    IndexedLineSet {" << endl
            << "        coordIndex [" << endl
            << "            " ;
        for( int i=0 ; i<lineset_size ; i++ )
        {
            int index = vrml_line_set[i];
            if( index < 0 )
                vrml<< "-1," << endl
                    << "            ";
            else
                vrml<< index << ", ";
        }
        vrml<< "]" << endl
            << "    }" << endl
            << endl;
    }

    // end of the file
    vrml<< "}" << endl;
}

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void PLearn::Molecule::writeVrml ( const std::string &  name,
const std::string &  to,
PLearn::SurfMesh sm 
) [static]

Definition at line 84 of file Molecule.cc.

                                                                        {
        string type = getVrmlType(name);
        if(type=="line"){
                sm->writeVRMLIndexedLineSet(to+".vrml");
        }else if(type=="face"){
                sm->writeVRMLIndexedFaceSet(to+".vrml");
        }

}

Member Data Documentation

Reimplemented from PLearn::Object.

Reimplemented in PLearn::MoleculeTemplate, and PLearn::Template.

Definition at line 47 of file Molecule.h.

Definition at line 28 of file Molecule.h.

Referenced by PLearn::WeightedLogGaussian::fprop(), and performLP().

### declare public option fields (such as build options) here Start your comments with Doxygen-compatible comments such as //!

Mat containing the 3D coordinates of the surface points.

Definition at line 71 of file SurfaceTemplate/Molecule.h.

Name of the chemical features stored in 'features'.

Definition at line 77 of file SurfaceTemplate/Molecule.h.

Referenced by PLearn::ScoreLayerVariable::build_(), PLearn::MoleculeTemplate::readFromAMATFile(), and PLearn::MoleculeTemplate::writeToAMATFile().

Mat containing the values of the chemical features at each point.

Definition at line 74 of file SurfaceTemplate/Molecule.h.

Referenced by PLearn::MoleculeTemplate::readFromAMATFile(), and PLearn::MoleculeTemplate::writeToAMATFile().

Definition at line 29 of file Molecule.h.

Referenced by performLP().

List of point indices, used to define faces in VRML.

Definition at line 80 of file SurfaceTemplate/Molecule.h.

Definition at line 30 of file Molecule.h.

Referenced by PLearn::WeightedLogGaussian::fprop().

List of point indices, used to define lines in VRML.

Definition at line 83 of file SurfaceTemplate/Molecule.h.


The documentation for this class was generated from the following files:
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