// private static HashMap<String, CorrelationPropertySet> map = new HashMap<String, // CorrelationPropertySet>(); // // public static CorrelationPropertySet create(CorrelationType t, DatasetFile data, double d[], // String uniqNameSuffix) // { // if (!map.containsKey(uniqNameSuffix)) // map.put(uniqNameSuffix, new CorrelationPropertySet(t, data, d, uniqNameSuffix)); // return map.get(uniqNameSuffix); // } // public CorrelationProperty(CorrelationType t, double d[]) { super( null, Settings.text("props." + t.name().toLowerCase()), Settings.text("props." + t.name().toLowerCase() + ".desc")); Double s[] = new Double[d.length]; for (int i = 0; i < s.length; i++) s[i] = 1 - d[i]; setDoubleValues(s); }
public String getSmartsMatchesFilePath( MatchEngine matchEngine, List<ListedFragmentProperty> fragments) { String allSmartsStrings = ""; for (ListedFragmentProperty fragment : fragments) allSmartsStrings += fragment.getSmarts(); String enc = StringUtil.getMD5(matchEngine + allSmartsStrings); return Settings.destinationFile(dataset, enc + ".matches.csv"); }
public String getFeatureValuesFilePath(CompoundPropertySet cps) { String enc = (clusteringData != null && cps.isSensitiveTo3D()) ? (getEncodedSettings(clusteringData.getThreeDBuilder()) + ".") : ""; return Settings.destinationFile(dataset, enc + cps.getNameIncludingParams()); }
public String getAlignResultsPerClusterFilePath(int clusterIndex, String params) { return Settings.destinationFile( dataset, getEncodedSettingsIncludingFeatures(clusteringData.getDatasetClusterer()) + "." + StringUtil.getMD5(clusterIndex + params) + ".cluster"); }
public String getEmbeddingResultsFilePath(String extension) { if (clusteringData.getThreeDEmbedder() == null) throw new IllegalStateException(); return Settings.destinationFile( dataset, getEncodedSettingsIncludingFeatures(clusteringData.getThreeDEmbedder()) + ".embed." + extension); }
public String getAlignSDFilePath() { if (clusteringData.getDatasetClusterer() == null || clusteringData.getThreeDAligner() == null) throw new IllegalStateException(); return Settings.destinationFile( dataset, getEncodedSettingsIncludingFeatures( clusteringData.getDatasetClusterer(), clusteringData.getThreeDAligner()) + ".align.sdf"); }
public String get3DBuilderSDFilePath(ThreeDBuilder builder) { if (clusteringData != null && clusteringData.getThreeDBuilder() != null && clusteringData.getThreeDBuilder() != builder) throw new IllegalStateException( "set appropriate builder, already set " + clusteringData.getThreeDBuilder() + " != " + builder); return Settings.destinationFile(dataset, getEncodedSettings(builder) + ".3d.sdf"); }
public String getClusterAssignmentFilePath() { if (clusteringData.getDatasetClusterer() == null) throw new IllegalStateException(); return Settings.destinationFile( dataset, getEncodedSettingsIncludingFeatures(clusteringData.getDatasetClusterer()) + ".cluster"); }
public String getFeatureTableFilePath(String extension) { return Settings.destinationFile( dataset, getEncodedSettingsIncludingFeatures() + ".features." + extension); }
public String getAppDomainValuesFilePath(AppDomainComputer app, String param) { return Settings.destinationFile( dataset, getEncodedSettingsIncludingFeatures(app) + "." + param); }