// topK sort,write the result to hdfs
public void reduce(DoubleWritable key, Iterable<DataPair> values, Context context)
throws IOException, InterruptedException {
for (DataPair val : values) {
if (count < k) {
hf.createNewHDFSFile(val.getLigandPath(), val.getVinaResult());
hf.createNewHDFSFile(val.getLogPath(), val.getVinaLog());
int position = val.getLigandPath().lastIndexOf("/");
String ligandName = val.getLigandPath().substring(position + 1);
context.write(new DoubleWritable(val.getLigandDouble()), new Text(ligandName));
/* context.write(new DoubleWritable(val.getLigandDouble()),
new Text(val.getLigandPath()));*/
count++;
} else {
break;
}
}
}
/*
* (non-Javadoc)
*
* @see org.apache.hadoop.mapreduce.Mapper#map(KEYIN, VALUEIN,
* org.apache.hadoop.mapreduce.Mapper.Context)
*/
public void map(Object key, Text value, Context context)
throws IOException, InterruptedException {
String path = value.toString();
String[] sub = value.toString().split("/");
String ligandName = sub[sub.length - 1];
String ligandLocal = "/home/hadoop/vinaJob/" + tmpPath + "/data/" + ligandName;
hf.HadoopToLocal(path, ligandLocal);
String out = "/home/hadoop/vinaJob/" + tmpPath + "/out/" + ligandName;
fo.createDir("/home/hadoop/vinaJob/" + tmpPath + "/out/");
String log = "/home/hadoop/vinaJob/" + tmpPath + "/out/" + ligandName + ".log";
String exceptionPath =
"/vinaResult/vinaJobID/" + vinaJobID + "/exception/" + ligandName + ".exception";
String exceptionBackupPath =
"/vinaResult/vinaJobID/" + vinaJobID + "/exceptionBackup/" + ligandName + ".exception";
RunVina vinajob = new RunVina(conf2Local, ligandLocal, receptorLocal, seed, out, log, path);
String flag = vinajob.runVina();
if ("success".equals(flag)) {
String logHdfsPath =
"/vinaResult/vinaJobID/" + vinaJobID + "/result/" + ligandName + ".log";
String outHdfsPath = "/vinaResult/vinaJobID/" + vinaJobID + "/result/" + ligandName;
String result = fo.readFile(out);
String logInfo = fo.readFile(log);
try {
DataPair data =
new DataPair(
Double.parseDouble(result.split("\n")[1].split(" ")[1].trim()),
outHdfsPath,
result,
logHdfsPath,
logInfo);
tree.add(data);
if (tree.size() > k) {
tree.pollLast();
}
} catch (Exception e) {
hf.createNewHDFSFile(exceptionPath, path + " bad result");
}
} else {
hf.createNewHDFSFile(exceptionPath, flag);
hf.createNewHDFSFile(exceptionBackupPath, flag);
}
}
/*
* (non-Javadoc)
*
* @see org.apache.hadoop.mapreduce.Mapper#setup(org.apache.hadoop.mapreduce.Mapper.Context)
*/
public void setup(Context context) throws IOException, InterruptedException {
conf = context.getConfiguration();
conf2HDFS = conf.get("conf2HDFS");
receptorHDFS = conf.get("receptorHDFS");
seed = conf.get("seed");
vinaJobID = conf.get("vinaJobID");
k = conf.getInt("k", 1000);
hf = new HadoopFile();
fo = new FileOperation();
tmpPath = fo.randomString();
conf2Local =
"/home/hadoop/vinaJob/"
+ tmpPath
+ "/"
+ conf2HDFS.substring(conf2HDFS.lastIndexOf("/") + 1);
receptorLocal =
"/home/hadoop/vinaJob/"
+ tmpPath
+ "/"
+ receptorHDFS.substring(receptorHDFS.lastIndexOf("/") + 1);
hf.HadoopToLocal(conf2HDFS, conf2Local);
hf.HadoopToLocal(receptorHDFS, receptorLocal);
}
/**
* start a vina hadoop job
*
* @param confLocalPath
* @param receptorLocalPath
* @param ligandPath
* @param seed
* @param topK
* @param vinaJobID
* @param node
* @return
*/
public HashMap<String, String> startJob(
String confLocalPath,
String receptorLocalPath,
ArrayList<String> ligandPath,
String seed,
int topK,
String vinaJobID,
int numPerNode,
boolean verbose) {
HashMap<String, String> hm = new HashMap<String, String>();
if (confLocalPath == null
|| receptorLocalPath == null
|| ligandPath == null
|| seed == null
|| vinaJobID == null
|| ligandPath.size() == 0
|| topK < 0) {
hm.put("flag", "false");
hm.put("hadoopID", "null");
hm.put("vinaJobID", vinaJobID);
hm.put("log", "error arguments");
return hm;
}
GeneratePath gp = new GeneratePath(jobPath, srcDataPath);
String confName = confLocalPath.substring(confLocalPath.lastIndexOf("/"));
String confHDFSPath = jobPath + vinaJobID + confName;
String receptorName = receptorLocalPath.substring(receptorLocalPath.lastIndexOf("/"));
String receptorHDFSPATH = jobPath + vinaJobID + receptorName;
HadoopFile hf;
final String input = jobPath + vinaJobID + "/metadata";
final String output = jobPath + vinaJobID + "/order";
Path path = new Path(output);
Configuration conf;
FileSystem fs;
Job job;
try {
gp.createMeta(ligandPath, vinaJobID, numPerNode);
hf = new HadoopFile();
hf.mkdir(jobPath + "/" + vinaJobID + "/exception");
hf.mkdir(jobPath + "/" + vinaJobID + "/exceptionBackup");
hf.localToHadoop(confLocalPath, confHDFSPath);
hf.localToHadoop(receptorLocalPath, receptorHDFSPATH);
conf = (new HadoopConf()).getConf();
fs = FileSystem.get(conf);
// set heart beat time 45min
long milliSeconds = 45 * 60 * 1000;
conf.setLong("mapred.task.timeout", milliSeconds);
conf.set("vinaJobID", vinaJobID);
conf.setInt("k", topK);
conf.set("conf2HDFS", confHDFSPath);
conf.set("receptorHDFS", receptorHDFSPATH);
conf.set("seed", seed);
if (fs.exists(path)) {
fs.delete(path, true);
}
job = new Job(conf, vinaJobID);
job.setNumReduceTasks(1);
job.setJarByClass(VinaHadoop.class);
job.setMapperClass(VinaMapper.class);
job.setReducerClass(VinaReducer.class);
job.setMapOutputKeyClass(DoubleWritable.class);
job.setMapOutputValueClass(DataPair.class);
job.setOutputKeyClass(DoubleWritable.class);
job.setOutputValueClass(Text.class);
FileInputFormat.addInputPath(job, new Path(input));
FileOutputFormat.setOutputPath(job, new Path(output));
} catch (IOException e) {
// TODO Auto-generated catch block
hm.put("flag", "false");
hm.put("hadoopID", "null");
hm.put("vinaJobID", vinaJobID);
hm.put("log", e.getMessage());
return hm;
}
try {
if (verbose) {
// System.exit(job.waitForCompletion(true) ? 0 : 1);
job.waitForCompletion(true);
} else {
job.submit();
}
} catch (ClassNotFoundException | IOException | InterruptedException e) {
// TODO Auto-generated catch block
hm.put("flag", "false");
hm.put("hadoopID", "null");
hm.put("vinaJobID", vinaJobID);
hm.put("log", e.getMessage());
return hm;
}
hm.put("flag", "true");
hm.put("hadoopID", job.getJobID().toString());
hm.put("vinaJobID", vinaJobID);
hm.put("log", "null");
return hm;
}