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DENOPTIM
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Task that calls the fitness provider for an offspring that can become a member of the current population. More...
Public Member Functions | |
OffspringEvaluationTask (GAParameters gaSettings, Candidate offspring, Candidate sibling, String workDir, Population popln, Monitor mnt, String fileUID, boolean replaceWorstPopMember) | |
Object | call () throws DENOPTIMException, Exception |
Public Member Functions inherited from denoptim.task.FitnessTask | |
FitnessTask (FitnessParameters settings, Candidate c) | |
Public Member Functions inherited from denoptim.task.Task | |
Task (final int id) | |
int | getId () |
void | setVerbosity (int verbosity) |
Set the verbosity: i.e., amount of log printed by this class. More... | |
void | setWorkSpace (File workDir) |
Sets the pathname of the work space, i.e., the location where the task is supposed to use move to or to threat as the result of "pwd" at runtime. More... | |
boolean | isCompleted () |
boolean | foundException () |
Throwable | getException () |
String | getErrorMessage () |
void | stopTask () |
Stop the task if not already completed. More... | |
String | toString () |
Returns a string identifying this task by its ID and reporting whether an exception has been thrown and if the tasks is completed. More... | |
void | setNotify (boolean notify) |
Private Attributes | |
final String | molName |
volatile Population | population |
volatile Monitor | mnt |
final boolean | replaceWorstPopMember |
GAParameters | gaSettings |
Parameters controlling GA experiments. More... | |
FragmentSpace | fragSpace |
The fragment space. More... | |
Candidate | sibling |
The sibling of this offspring. More... | |
Additional Inherited Members | |
Public Attributes inherited from denoptim.task.Task | |
Object | lock = new Object() |
Lock for addressing synchronization issues. More... | |
Protected Member Functions inherited from denoptim.task.FitnessTask | |
void | runFitnessProvider () throws DENOPTIMException |
This method runs the actual evaluation of the fitness, whether that is run internally (i.e., within this instance of the JAVA VM), or delegated to an external child process. More... | |
Protected Attributes inherited from denoptim.task.FitnessTask | |
DGraph | dGraph |
The graph representation of the entity to evaluate. More... | |
IAtomContainer | fitProvMol = null |
The chemical representation of the entity to evaluate. More... | |
Candidate | result |
The data structure holding the results of this task. More... | |
String | fitProvInputFile |
The file where we store the input to the fitness provider. More... | |
String | fitProvOutFile |
The file where we store the final output from the fitness provider. More... | |
String | fitProvPNGFile |
The file where we store the graphical representation of the candidate (i.e., a picture). More... | |
String | fitProvUIDFile = null |
The file where we store the list of unique identifiers or previously evaluated candidates. More... | |
boolean | fitnessIsRequired = false |
Flag specifying if a valid fitness value is required to consider the task successfully completed. More... | |
FitnessParameters | fitnessSettings |
Settings for the calculation of the fitness. More... | |
Protected Attributes inherited from denoptim.task.Task | |
boolean | notifyGlobalTaskManager = false |
Flag controlling whether this task is expected to notify the static task manager. More... | |
boolean | completed = false |
Flag about completion. More... | |
boolean | hasException = false |
Flag about exception. More... | |
String | errMsg = "" |
Error message produced by any subtask. More... | |
Throwable | thrownExc |
Exception thrown. More... | |
int | id |
A user-assigned id for this task. More... | |
ProcessHandler | processHandler |
Executor for external bash script. More... | |
File | workDir |
The file system location where we want to be placed when doing the work. More... | |
int | verbosity = 0 |
Verbosity level. More... | |
final String | SEP = System.getProperty("file.separator") |
System-dependent file separator. More... | |
final String | NL = System.getProperty("line.separator") |
System-dependent line separator (newline) More... | |
Task that calls the fitness provider for an offspring that can become a member of the current population.
Definition at line 46 of file OffspringEvaluationTask.java.
denoptim.ga.OffspringEvaluationTask.OffspringEvaluationTask | ( | GAParameters | gaSettings, |
Candidate | offspring, | ||
Candidate | sibling, | ||
String | workDir, | ||
Population | popln, | ||
Monitor | mnt, | ||
String | fileUID, | ||
boolean | replaceWorstPopMember | ||
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Definition at line 71 of file OffspringEvaluationTask.java.
References denoptim.constants.DENOPTIMConstants.CANDIDATE2DEXTENSION, denoptim.programs.RunTimeParameters.containsParameters(), denoptim.programs.RunTimeParameters.ParametersType.FIT_PARAMS, denoptim.constants.DENOPTIMConstants.FITFILENAMEEXTIN, denoptim.constants.DENOPTIMConstants.FITFILENAMEEXTOUT, denoptim.task.FitnessTask.fitProvInputFile, denoptim.task.FitnessTask.fitProvOutFile, denoptim.task.FitnessTask.fitProvPNGFile, denoptim.task.FitnessTask.fitProvUIDFile, denoptim.programs.RunTimeParameters.ParametersType.FS_PARAMS, denoptim.ga.OffspringEvaluationTask.gaSettings, denoptim.graph.Candidate.getChemicalRepresentation(), denoptim.fragspace.FragmentSpaceParameters.getFragmentSpace(), denoptim.graph.Candidate.getName(), denoptim.programs.RunTimeParameters.getParameters(), denoptim.graph.Candidate.getSmiles(), denoptim.graph.Candidate.getUID(), denoptim.ga.OffspringEvaluationTask.mnt, denoptim.ga.OffspringEvaluationTask.replaceWorstPopMember, denoptim.task.FitnessTask.result, denoptim.task.Task.SEP, denoptim.graph.Candidate.setName(), denoptim.graph.Candidate.setSmiles(), denoptim.graph.Candidate.setUID(), denoptim.ga.OffspringEvaluationTask.sibling, and denoptim.task.Task.workDir.
Object denoptim.ga.OffspringEvaluationTask.call | ( | ) | throws DENOPTIMException, Exception |
Definition at line 111 of file OffspringEvaluationTask.java.
References denoptim.ga.Population.add(), denoptim.fragspace.FragmentSpace.addFusedRingsToFragmentLibrary(), denoptim.graph.DGraph.clone(), denoptim.task.Task.completed, denoptim.molecularmodeling.ThreeDimTreeBuilder.convertGraphTo3DAtomContainer(), denoptim.task.FitnessTask.dGraph, denoptim.task.Task.errMsg, denoptim.logging.CounterID.FAILEDFITNESSEVALS, denoptim.logging.CounterID.FITNESSEVALS, denoptim.task.FitnessTask.fitnessSettings, denoptim.task.FitnessTask.fitProvMol, denoptim.ga.OffspringEvaluationTask.fragSpace, denoptim.ga.OffspringEvaluationTask.gaSettings, denoptim.constants.DENOPTIMConstants.GCODETAG, denoptim.graph.Candidate.getError(), denoptim.graph.Candidate.getFitness(), denoptim.graph.Candidate.getGraph(), denoptim.graph.DGraph.getGraphId(), denoptim.graph.DGraph.getLocalMsg(), denoptim.programs.RunTimeParameters.getLogger(), denoptim.ga.Population.getMinFitness(), denoptim.ga.Population.getMinFitnessMember(), denoptim.graph.Candidate.getName(), denoptim.programs.denovo.GAParameters.getPopulationSize(), denoptim.programs.RunTimeParameters.getRandomizer(), denoptim.programs.denovo.GAParameters.getSaveRingSystemsAsTemplatesNonScaff(), denoptim.programs.denovo.GAParameters.getSaveRingSystemsAsTemplatesScaff(), denoptim.programs.denovo.GAParameters.getSaveRingSystemsFitnessThreshold(), denoptim.graph.Candidate.getSmiles(), denoptim.graph.Candidate.getUID(), denoptim.constants.DENOPTIMConstants.GRAPHJSONTAG, denoptim.constants.DENOPTIMConstants.GRAPHTAG, denoptim.task.Task.hasException, denoptim.graph.Candidate.hasFitness, denoptim.constants.DENOPTIMConstants.INCHIKEYTAG, denoptim.logging.Monitor.increase(), denoptim.ga.Population.isWithinPercentile(), denoptim.programs.denovo.GAParameters.keepBestSibling, denoptim.fitness.FitnessParameters.make3dTree(), denoptim.ga.OffspringEvaluationTask.mnt, denoptim.ga.OffspringEvaluationTask.molName, denoptim.ga.OffspringEvaluationTask.population, denoptim.constants.DENOPTIMConstants.PROVENANCE, denoptim.ga.Population.remove(), denoptim.graph.DGraph.replaceUnusedRCVsWithCapps(), denoptim.ga.OffspringEvaluationTask.replaceWorstPopMember, denoptim.task.FitnessTask.result, denoptim.task.FitnessTask.runFitnessProvider(), denoptim.ga.OffspringEvaluationTask.sibling, denoptim.constants.DENOPTIMConstants.SMILESTAG, denoptim.task.Task.thrownExc, denoptim.graph.DGraph.toJson(), denoptim.graph.DGraph.toString(), and denoptim.constants.DENOPTIMConstants.UNIQUEIDTAG.
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The fragment space.
Definition at line 62 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call().
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Parameters controlling GA experiments.
Definition at line 57 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call(), and denoptim.ga.OffspringEvaluationTask.OffspringEvaluationTask().
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Definition at line 50 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call(), and denoptim.ga.OffspringEvaluationTask.OffspringEvaluationTask().
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Definition at line 48 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call().
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Definition at line 49 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call().
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Definition at line 52 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call(), and denoptim.ga.OffspringEvaluationTask.OffspringEvaluationTask().
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The sibling of this offspring.
Definition at line 67 of file OffspringEvaluationTask.java.
Referenced by denoptim.ga.OffspringEvaluationTask.call(), and denoptim.ga.OffspringEvaluationTask.OffspringEvaluationTask().