BALL 1.5.0
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BALL::Result Class Reference

#include <BALL/DOCKING/COMMON/result.h>

Classes

class  ResultData
 

Public Member Functions

 Result ()
 
 Result (const Result::Method &_method)
 
 Result (const Result &res)
 
 Result (const Result &res, const HashSet< String > &IDs)
 
virtual ~Result ()
 
void clear ()
 
void operator= (const Result &res)
 
void operator+= (const Result &res)
 
Result::Method getMethod ()
 
String getMethodString ()
 
void setMethod (Result::Method _method)
 
const vector< String > * getInputConformations ()
 
ConformationgetInputConformer (Ligand *lig)
 
ConformationgetFirstOutputConformation (Ligand *lig)
 
vector< Result::ResultDatagetOutputConformations (Ligand *lig)
 
const HashSet< String > * getInputIds ()
 
HashSet< StringgetOutputIds ()
 
ResultData getOutputData (String id)
 
bool hasOutputData (String id)
 
void add (Conformation *lig_conf_in, ResultData &rd)
 
void add (Conformation *lig_conf_in, Conformation *lig_conf_out, int scoringmethod, double energy, Conformation *rec_conf)
 
void add (const String &lig_conf_in, const String &lig_conf_out, int scoringmethod, double energy, const String &rec_conf)
 
void add (String lig_conf_id_in, Result::ResultData &rd)
 
const vector< Result::ResultData > * get (String inpose_id)
 
void erase (const FlexibleMolecule *flexmol)
 
void erase (const String &ID)
 
void sort (const list< String > &input_order, list< String > &output_order)
 
void setTimestamp (const String &timestamp)
 
const StringgetTimestamp ()
 
void setDescription (const String &text)
 
const StringgetDescription ()
 
void setToolInfo (const String &toolinfo)
 
const StringgetToolInfo ()
 
const HashMap< String, vector< ResultData > > * getData ()
 

Static Public Member Functions

static Result::Method getMethod (int i)
 
static ResultmakeLigandImportResult ()
 
static ResultmakeReceptorImportResult ()
 
static ResultmakeDockingResult ()
 
static ResultmakeRescoringResult ()
 
static String toString (const ResultData &rd)
 

Protected Attributes

String timestamp_
 
String toolinfo_
 
Result::Method method
 
HashMap< String, vector< ResultData > > result_data_
 
HashMap< String, ResultDataresult_output_data_
 
vector< Stringinput_conformations_
 
HashSet< Stringinput_conformations_map_
 
String description_
 

Detailed Description

Result class. This class represents a result that occur within virtual screening workflows, like docking results or rescoring results.

Definition at line 21 of file result.h.

Constructor & Destructor Documentation

◆ Result() [1/4]

BALL::Result::Result ( )

◆ Result() [2/4]

BALL::Result::Result ( const Result::Method & _method)

◆ Result() [3/4]

BALL::Result::Result ( const Result & res)

Copy constructor

◆ Result() [4/4]

BALL::Result::Result ( const Result & res,
const HashSet< String > & IDs )

Copy constructor that copies only those entries whose IDs can be found in the given HashSet.

◆ ~Result()

virtual BALL::Result::~Result ( )
virtual

Member Function Documentation

◆ add() [1/4]

void BALL::Result::add ( Conformation * lig_conf_in,
Conformation * lig_conf_out,
int scoringmethod,
double energy,
Conformation * rec_conf )

Add a result entry for a Ligand conformation.

Parameters
pointerto Ligand input conformation
pointerto Ligand output conformation
scoringmethod
energy
receptorconformation

◆ add() [2/4]

void BALL::Result::add ( Conformation * lig_conf_in,
ResultData & rd )

Add a result entry for a Ligand conformation.

Parameters
pointerto Ligand input conformation
ResultData

◆ add() [3/4]

void BALL::Result::add ( const String & lig_conf_in,
const String & lig_conf_out,
int scoringmethod,
double energy,
const String & rec_conf )

◆ add() [4/4]

void BALL::Result::add ( String lig_conf_id_in,
Result::ResultData & rd )

Add a result entry for a Ligand conformation.

Parameters
Ligandinput conformation String
ResultData

◆ clear()

void BALL::Result::clear ( )

Clear all ResultData from this object.
Method information and description will be retained.

◆ erase() [1/2]

void BALL::Result::erase ( const FlexibleMolecule * flexmol)

Remove the result data for all conformations of the given FlexibleMolecule from this Result object.

◆ erase() [2/2]

void BALL::Result::erase ( const String & ID)

◆ get()

const vector< Result::ResultData > * BALL::Result::get ( String inpose_id)

Get result entries for a Ligand conformation String.

Parameters
Ligandinput conformation String
Returns
ResultData

◆ getData()

const HashMap< String, vector< ResultData > > * BALL::Result::getData ( )

◆ getDescription()

const String & BALL::Result::getDescription ( )

◆ getFirstOutputConformation()

Conformation * BALL::Result::getFirstOutputConformation ( Ligand * lig)

Get the first output conformation of the result for a specific Ligand.

Parameters
pointerto Ligand
Returns
pointer to first output Conformation
Exceptions
BALL::Exception::GeneralException

◆ getInputConformations()

const vector< String > * BALL::Result::getInputConformations ( )

Get the list of all input conformation UIDs.

Returns
vector of UIDs

◆ getInputConformer()

Conformation * BALL::Result::getInputConformer ( Ligand * lig)

Get the input conformation of the result for a specific Ligand.

Parameters
pointerto Ligand
Returns
pointer to input Conformation
Exceptions
BALL::Exception::GeneralException

◆ getInputIds()

const HashSet< String > * BALL::Result::getInputIds ( )

◆ getMethod() [1/2]

Result::Method BALL::Result::getMethod ( )

Get the Method of the Result.

Returns
Method

◆ getMethod() [2/2]

static Result::Method BALL::Result::getMethod ( int i)
static

◆ getMethodString()

String BALL::Result::getMethodString ( )

Get the Method string of the Result.

Returns
Method string

◆ getOutputConformations()

vector< Result::ResultData > BALL::Result::getOutputConformations ( Ligand * lig)

Get the all output conformation of the result for a specific Ligand.

Parameters
pointerto Ligand
Returns
vector of ResultData for each output conformation

◆ getOutputData()

ResultData BALL::Result::getOutputData ( String id)

◆ getOutputIds()

HashSet< String > BALL::Result::getOutputIds ( )

◆ getTimestamp()

const String & BALL::Result::getTimestamp ( )

◆ getToolInfo()

const String & BALL::Result::getToolInfo ( )

◆ hasOutputData()

bool BALL::Result::hasOutputData ( String id)

◆ makeDockingResult()

static Result * BALL::Result::makeDockingResult ( )
static

◆ makeLigandImportResult()

static Result * BALL::Result::makeLigandImportResult ( )
static

◆ makeReceptorImportResult()

static Result * BALL::Result::makeReceptorImportResult ( )
static

◆ makeRescoringResult()

static Result * BALL::Result::makeRescoringResult ( )
static

◆ operator+=()

void BALL::Result::operator+= ( const Result & res)

Add the content of 'res' to this Result object

◆ operator=()

void BALL::Result::operator= ( const Result & res)

Copy the content of 'res' into this Result object

◆ setDescription()

void BALL::Result::setDescription ( const String & text)

◆ setMethod()

void BALL::Result::setMethod ( Result::Method _method)

Set the Method of the Result.

Parameters
Method

◆ setTimestamp()

void BALL::Result::setTimestamp ( const String & timestamp)

◆ setToolInfo()

void BALL::Result::setToolInfo ( const String & toolinfo)

◆ sort()

void BALL::Result::sort ( const list< String > & input_order,
list< String > & output_order )

◆ toString()

static String BALL::Result::toString ( const ResultData & rd)
static

Member Data Documentation

◆ description_

String BALL::Result::description_
protected

Optional String describing the method or approach that was use to generate this result (e.g. the name of the docking or rescoring algorithm)

Definition at line 212 of file result.h.

◆ input_conformations_

vector< String > BALL::Result::input_conformations_
protected

Definition at line 208 of file result.h.

◆ input_conformations_map_

HashSet< String > BALL::Result::input_conformations_map_
protected

Definition at line 209 of file result.h.

◆ method

Result::Method BALL::Result::method
protected

Definition at line 205 of file result.h.

◆ result_data_

HashMap<String, vector<ResultData> > BALL::Result::result_data_
protected

Definition at line 206 of file result.h.

◆ result_output_data_

HashMap<String, ResultData> BALL::Result::result_output_data_
protected

Definition at line 207 of file result.h.

◆ timestamp_

String BALL::Result::timestamp_
protected

Definition at line 203 of file result.h.

◆ toolinfo_

String BALL::Result::toolinfo_
protected

Definition at line 204 of file result.h.