aligncommand.cpp

   1 /*
   2  *  aligncommand.cpp
   3  *  Mothur
   4  *
   5  *  Created by Sarah Westcott on 5/15/09.
   6  *  Copyright 2009 Schloss Lab UMASS Amherst. All rights reserved.
   7  *
   8  *      This version of nast does everything I think that the greengenes nast server does and then some.  I have added the
   9  *      feature of allowing users to define their database, kmer size for searching, alignment penalty values and alignment
  10  *      method.  This latter feature is perhaps most significant.  nastPlus enables a user to use either a Needleman-Wunsch
  11  *      (non-affine gap penalty) or Gotoh (affine gap penalty) pairwise alignment algorithm.  This is significant because it
  12  *      allows for a global alignment and not the local alignment provided by bLAst.  Furthermore, it has the potential to
  13  *      provide a better alignment because of the banding method employed by blast (I'm not sure about this).
  14  *
  15  */
  16
  17 #include "aligncommand.h"
  18 #include "sequence.hpp"
  19
  20 #include "gotohoverlap.hpp"
  21 #include "needlemanoverlap.hpp"
  22 #include "blastalign.hpp"
  23 #include "noalign.hpp"
  24
  25 #include "nast.hpp"
  26 #include "nastreport.hpp"
  27
  28
  29 //**********************************************************************************************************************
  30 vector<string> AlignCommand::getValidParameters(){
  31         try {
  32                 string AlignArray[] =  {"template","candidate","search","ksize","align","match","mismatch","gapopen","gapextend", "processors","flip","threshold","outputdir","inputdir"};
  33                 vector<string> myArray (AlignArray, AlignArray+(sizeof(AlignArray)/sizeof(string)));
  34                 return myArray;
  35         }
  36         catch(exception& e) {
  37                 m->errorOut(e, "AlignCommand", "getValidParameters");
  38                 exit(1);
  39         }
  40 }
  41 //**********************************************************************************************************************
  42 vector<string> AlignCommand::getRequiredParameters(){
  43         try {
  44                 string AlignArray[] =  {"template","candidate"};
  45                 vector<string> myArray (AlignArray, AlignArray+(sizeof(AlignArray)/sizeof(string)));
  46                 return myArray;
  47         }
  48         catch(exception& e) {
  49                 m->errorOut(e, "AlignCommand", "getRequiredParameters");
  50                 exit(1);
  51         }
  52 }
  53 //**********************************************************************************************************************
  54 vector<string> AlignCommand::getRequiredFiles(){
  55         try {
  56                 vector<string> myArray;
  57                 return myArray;
  58         }
  59         catch(exception& e) {
  60                 m->errorOut(e, "AlignCommand", "getRequiredFiles");
  61                 exit(1);
  62         }
  63 }
  64 //**********************************************************************************************************************
  65 AlignCommand::AlignCommand(){
  66         try {
  67                 //initialize outputTypes
  68                 vector<string> tempOutNames;
  69                 outputTypes["fasta"] = tempOutNames;
  70                 outputTypes["alignreport"] = tempOutNames;
  71                 outputTypes["accnos"] = tempOutNames;
  72         }
  73         catch(exception& e) {
  74                 m->errorOut(e, "AlignCommand", "AlignCommand");
  75                 exit(1);
  76         }
  77 }
  78 //**********************************************************************************************************************
  79 AlignCommand::AlignCommand(string option)  {
  80         try {
  81                 abort = false;
  82
  83                 //allow user to run help
  84                 if(option == "help") { help(); abort = true; }
  85
  86                 else {
  87
  88                         //valid paramters for this command
  89                         string AlignArray[] =  {"template","candidate","search","ksize","align","match","mismatch","gapopen","gapextend", "processors","flip","threshold","outputdir","inputdir"};
  90                         vector<string> myArray (AlignArray, AlignArray+(sizeof(AlignArray)/sizeof(string)));
  91
  92                         OptionParser parser(option);
  93                         map<string, string> parameters = parser.getParameters();
  94
  95                         ValidParameters validParameter("align.seqs");
  96                         map<string, string>::iterator it;
  97
  98                         //check to make sure all parameters are valid for command
  99                         for (it = parameters.begin(); it != parameters.end(); it++) {
 100                                 if (validParameter.isValidParameter(it->first, myArray, it->second) != true) {  abort = true;  }
 101                         }
 102
 103                         //initialize outputTypes
 104                         vector<string> tempOutNames;
 105                         outputTypes["fasta"] = tempOutNames;
 106                         outputTypes["alignreport"] = tempOutNames;
 107                         outputTypes["accnos"] = tempOutNames;
 108
 109                         //if the user changes the output directory command factory will send this info to us in the output parameter
 110                         outputDir = validParameter.validFile(parameters, "outputdir", false);           if (outputDir == "not found"){  outputDir = "";         }
 111
 112
 113                         //if the user changes the input directory command factory will send this info to us in the output parameter
 114                         string inputDir = validParameter.validFile(parameters, "inputdir", false);
 115
 116                         if (inputDir == "not found"){   inputDir = "";          }
 117                         else {
 118                                 string path;
 119
 120                                 it = parameters.find("template");
 121
 122                                 //user has given a template file
 123                                 if(it != parameters.end()){
 124                                         path = m->hasPath(it->second);
 125                                         //if the user has not given a path then, add inputdir. else leave path alone.
 126                                         if (path == "") {       parameters["template"] = inputDir + it->second;         }
 127                                 }
 128                         }
 129
 130                         //check for required parameters
 131                         templateFileName = validParameter.validFile(parameters, "template", true);
 132
 133                         if (templateFileName == "not found") {
 134                                 m->mothurOut("template is a required parameter for the align.seqs command.");
 135                                 m->mothurOutEndLine();
 136                                 abort = true;
 137                         }else if (templateFileName == "not open") { abort = true; }
 138
 139                         candidateFileName = validParameter.validFile(parameters, "candidate", false);
 140                         if (candidateFileName == "not found") { m->mothurOut("candidate is a required parameter for the align.seqs command."); m->mothurOutEndLine(); abort = true;  }
 141                         else {
 142                                 m->splitAtDash(candidateFileName, candidateFileNames);
 143
 144                                 //go through files and make sure they are good, if not, then disregard them
 145                                 for (int i = 0; i < candidateFileNames.size(); i++) {
 146                                         //candidateFileNames[i] = m->getFullPathName(candidateFileNames[i]);
 147
 148                                         if (inputDir != "") {
 149                                                 string path = m->hasPath(candidateFileNames[i]);
 150                                                 //if the user has not given a path then, add inputdir. else leave path alone.
 151                                                 if (path == "") {       candidateFileNames[i] = inputDir + candidateFileNames[i];               }
 152                                         }
 153
 154                                         int ableToOpen;
 155                                         ifstream in;
 156
 157                                         ableToOpen = m->openInputFile(candidateFileNames[i], in, "noerror");
 158
 159                                         //if you can't open it, try default location
 160                                         if (ableToOpen == 1) {
 161                                                 if (m->getDefaultPath() != "") { //default path is set
 162                                                         string tryPath = m->getDefaultPath() + m->getSimpleName(candidateFileNames[i]);
 163                                                         m->mothurOut("Unable to open " + candidateFileNames[i] + ". Trying default " + tryPath); m->mothurOutEndLine();
 164                                                         ableToOpen = m->openInputFile(tryPath, in, "noerror");
 165                                                         candidateFileNames[i] = tryPath;
 166                                                 }
 167                                         }
 168
 169                                         //if you can't open it, try default location
 170                                         if (ableToOpen == 1) {
 171                                                 if (m->getOutputDir() != "") { //default path is set
 172                                                         string tryPath = m->getOutputDir() + m->getSimpleName(candidateFileNames[i]);
 173                                                         m->mothurOut("Unable to open " + candidateFileNames[i] + ". Trying output directory " + tryPath); m->mothurOutEndLine();
 174                                                         ableToOpen = m->openInputFile(tryPath, in, "noerror");
 175                                                         candidateFileNames[i] = tryPath;
 176                                                 }
 177                                         }
 178
 179                                         in.close();
 180
 181                                         if (ableToOpen == 1) {
 182                                                 m->mothurOut("Unable to open " + candidateFileNames[i] + ". It will be disregarded."); m->mothurOutEndLine();
 183                                                 //erase from file list
 184                                                 candidateFileNames.erase(candidateFileNames.begin()+i);
 185                                                 i--;
 186                                         }
 187
 188                                 }
 189
 190                                 //make sure there is at least one valid file left
 191                                 if (candidateFileNames.size() == 0) { m->mothurOut("no valid files."); m->mothurOutEndLine(); abort = true; }
 192                         }
 193
 194                         //check for optional parameter and set defaults
 195                         // ...at some point should added some additional type checking...
 196                         string temp;
 197                         temp = validParameter.validFile(parameters, "ksize", false);            if (temp == "not found"){       temp = "8";                             }
 198                         convert(temp, kmerSize);
 199
 200                         temp = validParameter.validFile(parameters, "match", false);            if (temp == "not found"){       temp = "1.0";                   }
 201                         convert(temp, match);
 202
 203                         temp = validParameter.validFile(parameters, "mismatch", false);         if (temp == "not found"){       temp = "-1.0";                  }
 204                         convert(temp, misMatch);
 205
 206                         temp = validParameter.validFile(parameters, "gapopen", false);          if (temp == "not found"){       temp = "-2.0";                  }
 207                         convert(temp, gapOpen);
 208
 209                         temp = validParameter.validFile(parameters, "gapextend", false);        if (temp == "not found"){       temp = "-1.0";                  }
 210                         convert(temp, gapExtend);
 211
 212                         temp = validParameter.validFile(parameters, "processors", false);       if (temp == "not found"){       temp = "1";                             }
 213                         convert(temp, processors);
 214
 215                         temp = validParameter.validFile(parameters, "flip", false);                     if (temp == "not found"){       temp = "f";                             }
 216                         flip = m->isTrue(temp);
 217
 218                         temp = validParameter.validFile(parameters, "threshold", false);        if (temp == "not found"){       temp = "0.50";                  }
 219                         convert(temp, threshold);
 220
 221                         search = validParameter.validFile(parameters, "search", false);         if (search == "not found"){     search = "kmer";                }
 222
 223                         align = validParameter.validFile(parameters, "align", false);           if (align == "not found"){      align = "needleman";    }
 224                 }
 225
 226         }
 227         catch(exception& e) {
 228                 m->errorOut(e, "AlignCommand", "AlignCommand");
 229                 exit(1);
 230         }
 231 }
 232 //**********************************************************************************************************************
 233
 234 AlignCommand::~AlignCommand(){
 235
 236         if (abort == false) {
 237                 for (int i = 0; i < lines.size(); i++) {  delete lines[i];  }  lines.clear();
 238                 delete templateDB;
 239                 delete alignment;
 240         }
 241 }
 242
 243 //**********************************************************************************************************************
 244
 245 void AlignCommand::help(){
 246         try {
 247                 m->mothurOut("The align.seqs command reads a file containing sequences and creates an alignment file and a report file.\n");
 248                 m->mothurOut("The align.seqs command parameters are template, candidate, search, ksize, align, match, mismatch, gapopen, gapextend and processors.\n");
 249                 m->mothurOut("The template and candidate parameters are required. You may enter multiple fasta files by separating their names with dashes. ie. fasta=abrecovery.fasta-amzon.fasta \n");
 250                 m->mothurOut("The search parameter allows you to specify the method to find most similar template.  Your options are: suffix, kmer and blast. The default is kmer.\n");
 251                 m->mothurOut("The align parameter allows you to specify the alignment method to use.  Your options are: gotoh, needleman, blast and noalign. The default is needleman.\n");
 252                 m->mothurOut("The ksize parameter allows you to specify the kmer size for finding most similar template to candidate.  The default is 8.\n");
 253                 m->mothurOut("The match parameter allows you to specify the bonus for having the same base. The default is 1.0.\n");
 254                 m->mothurOut("The mistmatch parameter allows you to specify the penalty for having different bases.  The default is -1.0.\n");
 255                 m->mothurOut("The gapopen parameter allows you to specify the penalty for opening a gap in an alignment. The default is -2.0.\n");
 256                 m->mothurOut("The gapextend parameter allows you to specify the penalty for extending a gap in an alignment.  The default is -1.0.\n");
 257                 m->mothurOut("The flip parameter is used to specify whether or not you want mothur to try the reverse complement if a sequence falls below the threshold.  The default is false.\n");
 258                 m->mothurOut("The threshold is used to specify a cutoff at which an alignment is deemed 'bad' and the reverse complement may be tried. The default threshold is 0.50, meaning 50% of the bases are removed in the alignment.\n");
 259                 m->mothurOut("If the flip parameter is set to true the reverse complement of the sequence is aligned and the better alignment is reported.\n");
 260                 m->mothurOut("The default for the threshold parameter is 0.50, meaning at least 50% of the bases must remain or the sequence is reported as potentially reversed.\n");
 261                 m->mothurOut("The align.seqs command should be in the following format: \n");
 262                 m->mothurOut("align.seqs(template=yourTemplateFile, candidate=yourCandidateFile, align=yourAlignmentMethod, search=yourSearchmethod, ksize=yourKmerSize, match=yourMatchBonus, mismatch=yourMismatchpenalty, gapopen=yourGapopenPenalty, gapextend=yourGapExtendPenalty) \n");
 263                 m->mothurOut("Example align.seqs(candidate=candidate.fasta, template=core.filtered, align=kmer, search=gotoh, ksize=8, match=2.0, mismatch=3.0, gapopen=-2.0, gapextend=-1.0)\n");
 264                 m->mothurOut("Note: No spaces between parameter labels (i.e. candidate), '=' and parameters (i.e.yourFastaFile).\n\n");
 265         }
 266         catch(exception& e) {
 267                 m->errorOut(e, "AlignCommand", "help");
 268                 exit(1);
 269         }
 270 }
 271
 272
 273 //**********************************************************************************************************************
 274
 275 int AlignCommand::execute(){
 276         try {
 277                 if (abort == true) {    return 0;       }
 278
 279                 templateDB = new AlignmentDB(templateFileName, search, kmerSize, gapOpen, gapExtend, match, misMatch);
 280                 int longestBase = templateDB->getLongestBase();
 281
 282                 if(align == "gotoh")                    {       alignment = new GotohOverlap(gapOpen, gapExtend, match, misMatch, longestBase);                 }
 283                 else if(align == "needleman")   {       alignment = new NeedlemanOverlap(gapOpen, match, misMatch, longestBase);                                }
 284                 else if(align == "blast")               {       alignment = new BlastAlignment(gapOpen, gapExtend, match, misMatch);            }
 285                 else if(align == "noalign")             {       alignment = new NoAlign();                                                                                                      }
 286                 else {
 287                         m->mothurOut(align + " is not a valid alignment option. I will run the command using needleman.");
 288                         m->mothurOutEndLine();
 289                         alignment = new NeedlemanOverlap(gapOpen, match, misMatch, longestBase);
 290                 }
 291
 292                 for (int s = 0; s < candidateFileNames.size(); s++) {
 293                         if (m->control_pressed) { outputTypes.clear(); return 0; }
 294
 295                         m->mothurOut("Aligning sequences from " + candidateFileNames[s] + " ..." ); m->mothurOutEndLine();
 296
 297                         if (outputDir == "") {  outputDir += m->hasPath(candidateFileNames[s]); }
 298                         string alignFileName = outputDir + m->getRootName(m->getSimpleName(candidateFileNames[s])) + "align";
 299                         string reportFileName = outputDir + m->getRootName(m->getSimpleName(candidateFileNames[s])) + "align.report";
 300                         string accnosFileName = outputDir + m->getRootName(m->getSimpleName(candidateFileNames[s])) + "flip.accnos";
 301                         bool hasAccnos = true;
 302
 303                         int numFastaSeqs = 0;
 304                         for (int i = 0; i < lines.size(); i++) {  delete lines[i];  }  lines.clear();
 305                         int start = time(NULL);
 306
 307 #ifdef USE_MPI
 308                                 int pid, end, numSeqsPerProcessor;
 309                                 int tag = 2001;
 310                                 vector<unsigned long int> MPIPos;
 311                                 MPIWroteAccnos = false;
 312
 313                                 MPI_Status status;
 314                                 MPI_Comm_rank(MPI_COMM_WORLD, &pid); //find out who we are
 315                                 MPI_Comm_size(MPI_COMM_WORLD, &processors);
 316
 317                                 MPI_File inMPI;
 318                                 MPI_File outMPIAlign;
 319                                 MPI_File outMPIReport;
 320                                 MPI_File outMPIAccnos;
 321
 322                                 int outMode=MPI_MODE_CREATE|MPI_MODE_WRONLY;
 323                                 int inMode=MPI_MODE_RDONLY;
 324
 325                                 char outAlignFilename[1024];
 326                                 strcpy(outAlignFilename, alignFileName.c_str());
 327
 328                                 char outReportFilename[1024];
 329                                 strcpy(outReportFilename, reportFileName.c_str());
 330
 331                                 char outAccnosFilename[1024];
 332                                 strcpy(outAccnosFilename, accnosFileName.c_str());
 333
 334                                 char inFileName[1024];
 335                                 strcpy(inFileName, candidateFileNames[s].c_str());
 336
 337                                 MPI_File_open(MPI_COMM_WORLD, inFileName, inMode, MPI_INFO_NULL, &inMPI);  //comm, filename, mode, info, filepointer
 338                                 MPI_File_open(MPI_COMM_WORLD, outAlignFilename, outMode, MPI_INFO_NULL, &outMPIAlign);
 339                                 MPI_File_open(MPI_COMM_WORLD, outReportFilename, outMode, MPI_INFO_NULL, &outMPIReport);
 340                                 MPI_File_open(MPI_COMM_WORLD, outAccnosFilename, outMode, MPI_INFO_NULL, &outMPIAccnos);
 341
 342                                 if (m->control_pressed) { MPI_File_close(&inMPI);  MPI_File_close(&outMPIAlign);  MPI_File_close(&outMPIReport);  MPI_File_close(&outMPIAccnos); outputTypes.clear(); return 0; }
 343
 344                                 if (pid == 0) { //you are the root process
 345
 346                                         MPIPos = m->setFilePosFasta(candidateFileNames[s], numFastaSeqs); //fills MPIPos, returns numSeqs
 347
 348                                         //send file positions to all processes
 349                                         for(int i = 1; i < processors; i++) {
 350                                                 MPI_Send(&numFastaSeqs, 1, MPI_INT, i, tag, MPI_COMM_WORLD);
 351                                                 MPI_Send(&MPIPos[0], (numFastaSeqs+1), MPI_LONG, i, tag, MPI_COMM_WORLD);
 352                                         }
 353
 354                                         //figure out how many sequences you have to align
 355                                         numSeqsPerProcessor = numFastaSeqs / processors;
 356                                         int startIndex =  pid * numSeqsPerProcessor;
 357                                         if(pid == (processors - 1)){    numSeqsPerProcessor = numFastaSeqs - pid * numSeqsPerProcessor;         }
 358
 359                                         //align your part
 360                                         driverMPI(startIndex, numSeqsPerProcessor, inMPI, outMPIAlign, outMPIReport, outMPIAccnos, MPIPos);
 361
 362                                         if (m->control_pressed) { MPI_File_close(&inMPI);  MPI_File_close(&outMPIAlign);  MPI_File_close(&outMPIReport);  MPI_File_close(&outMPIAccnos); outputTypes.clear(); return 0; }
 363
 364                                         for (int i = 1; i < processors; i++) {
 365                                                 bool tempResult;
 366                                                 MPI_Recv(&tempResult, 1, MPI_INT, i, tag, MPI_COMM_WORLD, &status);
 367                                                 if (tempResult != 0) { MPIWroteAccnos = true; }
 368                                         }
 369                                 }else{ //you are a child process
 370                                         MPI_Recv(&numFastaSeqs, 1, MPI_INT, 0, tag, MPI_COMM_WORLD, &status);
 371                                         MPIPos.resize(numFastaSeqs+1);
 372                                         MPI_Recv(&MPIPos[0], (numFastaSeqs+1), MPI_LONG, 0, tag, MPI_COMM_WORLD, &status);
 373
 374
 375                                         //figure out how many sequences you have to align
 376                                         numSeqsPerProcessor = numFastaSeqs / processors;
 377                                         int startIndex =  pid * numSeqsPerProcessor;
 378                                         if(pid == (processors - 1)){    numSeqsPerProcessor = numFastaSeqs - pid * numSeqsPerProcessor;         }
 379
 380
 381                                         //align your part
 382                                         driverMPI(startIndex, numSeqsPerProcessor, inMPI, outMPIAlign, outMPIReport, outMPIAccnos, MPIPos);
 383
 384                                         if (m->control_pressed) { MPI_File_close(&inMPI);  MPI_File_close(&outMPIAlign);  MPI_File_close(&outMPIReport);  MPI_File_close(&outMPIAccnos); outputTypes.clear(); return 0; }
 385
 386                                         MPI_Send(&MPIWroteAccnos, 1, MPI_INT, 0, tag, MPI_COMM_WORLD);
 387                                 }
 388
 389                                 //close files
 390                                 MPI_File_close(&inMPI);
 391                                 MPI_File_close(&outMPIAlign);
 392                                 MPI_File_close(&outMPIReport);
 393                                 MPI_File_close(&outMPIAccnos);
 394
 395                                 //delete accnos file if blank
 396                                 if (pid == 0) {
 397                                         //delete accnos file if its blank else report to user
 398                                         if (MPIWroteAccnos) {
 399                                                 m->mothurOut("Some of you sequences generated alignments that eliminated too many bases, a list is provided in " + accnosFileName + ".");
 400                                                 if (!flip) {
 401                                                         m->mothurOut(" If you set the flip parameter to true mothur will try aligning the reverse compliment as well.");
 402                                                 }else{  m->mothurOut(" If the reverse compliment proved to be better it was reported.");  }
 403                                                 m->mothurOutEndLine();
 404                                         }else {
 405                                                 //MPI_Info info;
 406                                                 //MPI_File_delete(outAccnosFilename, info);
 407                                                 hasAccnos = false;
 408                                                 remove(accnosFileName.c_str());
 409                                         }
 410                                 }
 411
 412 #else
 413
 414                 vector<unsigned long int> positions = m->divideFile(candidateFileNames[s], processors);
 415                 for (int i = 0; i < (positions.size()-1); i++) {
 416                         lines.push_back(new linePair(positions[i], positions[(i+1)]));
 417                 }
 418         #if defined (__APPLE__) || (__MACH__) || (linux) || (__linux)
 419                         if(processors == 1){
 420                                 numFastaSeqs = driver(lines[0], alignFileName, reportFileName, accnosFileName, candidateFileNames[s]);
 421
 422                                 if (m->control_pressed) { remove(accnosFileName.c_str()); remove(alignFileName.c_str()); remove(reportFileName.c_str()); outputTypes.clear(); return 0; }
 423
 424                                 //delete accnos file if its blank else report to user
 425                                 if (m->isBlank(accnosFileName)) {  remove(accnosFileName.c_str());  hasAccnos = false; }
 426                                 else {
 427                                         m->mothurOut("Some of you sequences generated alignments that eliminated too many bases, a list is provided in " + accnosFileName + ".");
 428                                         if (!flip) {
 429                                                 m->mothurOut(" If you set the flip parameter to true mothur will try aligning the reverse compliment as well.");
 430                                         }else{  m->mothurOut(" If the reverse compliment proved to be better it was reported.");  }
 431                                         m->mothurOutEndLine();
 432                                 }
 433                         }else{
 434                                 processIDS.resize(0);
 435
 436                                 numFastaSeqs = createProcesses(alignFileName, reportFileName, accnosFileName, candidateFileNames[s]);
 437
 438                                 rename((alignFileName + toString(processIDS[0]) + ".temp").c_str(), alignFileName.c_str());
 439                                 rename((reportFileName + toString(processIDS[0]) + ".temp").c_str(), reportFileName.c_str());
 440
 441                                 //append alignment and report files
 442                                 for(int i=1;i<processors;i++){
 443                                         appendAlignFiles((alignFileName + toString(processIDS[i]) + ".temp"), alignFileName);
 444                                         remove((alignFileName + toString(processIDS[i]) + ".temp").c_str());
 445
 446                                         appendReportFiles((reportFileName + toString(processIDS[i]) + ".temp"), reportFileName);
 447                                         remove((reportFileName + toString(processIDS[i]) + ".temp").c_str());
 448                                 }
 449
 450                                 vector<string> nonBlankAccnosFiles;
 451                                 //delete blank accnos files generated with multiple processes
 452                                 for(int i=0;i<processors;i++){
 453                                         if (!(m->isBlank(accnosFileName + toString(processIDS[i]) + ".temp"))) {
 454                                                 nonBlankAccnosFiles.push_back(accnosFileName + toString(processIDS[i]) + ".temp");
 455                                         }else { remove((accnosFileName + toString(processIDS[i]) + ".temp").c_str());  }
 456                                 }
 457
 458                                 //append accnos files
 459                                 if (nonBlankAccnosFiles.size() != 0) {
 460                                         rename(nonBlankAccnosFiles[0].c_str(), accnosFileName.c_str());
 461
 462                                         for (int h=1; h < nonBlankAccnosFiles.size(); h++) {
 463                                                 appendAlignFiles(nonBlankAccnosFiles[h], accnosFileName);
 464                                                 remove(nonBlankAccnosFiles[h].c_str());
 465                                         }
 466                                         m->mothurOut("Some of you sequences generated alignments that eliminated too many bases, a list is provided in " + accnosFileName + ".");
 467                                         if (!flip) {
 468                                                 m->mothurOut(" If you set the flip parameter to true mothur will try aligning the reverse compliment as well.");
 469                                         }else{  m->mothurOut(" If the reverse compliment proved to be better it was reported.");  }
 470                                         m->mothurOutEndLine();
 471                                 }else{ hasAccnos = false;  }
 472
 473                                 if (m->control_pressed) { remove(accnosFileName.c_str()); remove(alignFileName.c_str()); remove(reportFileName.c_str()); outputTypes.clear(); return 0; }
 474                         }
 475         #else
 476                         numFastaSeqs = driver(lines[0], alignFileName, reportFileName, accnosFileName, candidateFileNames[s]);
 477
 478                         if (m->control_pressed) { remove(accnosFileName.c_str()); remove(alignFileName.c_str()); remove(reportFileName.c_str()); outputTypes.clear();  return 0; }
 479
 480                         //delete accnos file if its blank else report to user
 481                         if (m->isBlank(accnosFileName)) {  remove(accnosFileName.c_str());  hasAccnos = false; }
 482                         else {
 483                                 m->mothurOut("Some of you sequences generated alignments that eliminated too many bases, a list is provided in " + accnosFileName + ".");
 484                                 if (!flip) {
 485                                         m->mothurOut(" If you set the flip parameter to true mothur will try aligning the reverse compliment as well.");
 486                                 }else{  m->mothurOut(" If the reverse compliment proved to be better it was reported.");  }
 487                                 m->mothurOutEndLine();
 488                         }
 489
 490         #endif
 491
 492 #endif
 493
 494
 495                 #ifdef USE_MPI
 496                         MPI_Comm_rank(MPI_COMM_WORLD, &pid);
 497
 498                         if (pid == 0) { //only one process should output to screen
 499                 #endif
 500
 501                         outputNames.push_back(alignFileName); outputTypes["fasta"].push_back(alignFileName);
 502                         outputNames.push_back(reportFileName); outputTypes["alignreport"].push_back(reportFileName);
 503                         if (hasAccnos)  {       outputNames.push_back(accnosFileName);  outputTypes["accnos"].push_back(accnosFileName);  }
 504
 505                 #ifdef USE_MPI
 506                         }
 507                 #endif
 508
 509                         m->mothurOut("It took " + toString(time(NULL) - start) + " secs to align " + toString(numFastaSeqs) + " sequences.");
 510                         m->mothurOutEndLine();
 511                         m->mothurOutEndLine();
 512                 }
 513
 514
 515                 m->mothurOutEndLine();
 516                 m->mothurOut("Output File Names: "); m->mothurOutEndLine();
 517                 for (int i = 0; i < outputNames.size(); i++) {  m->mothurOut(outputNames[i]); m->mothurOutEndLine();    }
 518                 m->mothurOutEndLine();
 519
 520                 return 0;
 521         }
 522         catch(exception& e) {
 523                 m->errorOut(e, "AlignCommand", "execute");
 524                 exit(1);
 525         }
 526 }
 527
 528 //**********************************************************************************************************************
 529
 530 int AlignCommand::driver(linePair* filePos, string alignFName, string reportFName, string accnosFName, string filename){
 531         try {
 532                 ofstream alignmentFile;
 533                 m->openOutputFile(alignFName, alignmentFile);
 534
 535                 ofstream accnosFile;
 536                 m->openOutputFile(accnosFName, accnosFile);
 537
 538                 NastReport report(reportFName);
 539
 540                 ifstream inFASTA;
 541                 m->openInputFile(filename, inFASTA);
 542
 543                 inFASTA.seekg(filePos->start);
 544
 545                 bool done = false;
 546                 int count = 0;
 547
 548                 while (!done) {
 549
 550                         if (m->control_pressed) {  return 0; }
 551
 552                         Sequence* candidateSeq = new Sequence(inFASTA);  m->gobble(inFASTA);
 553
 554                         int origNumBases = candidateSeq->getNumBases();
 555                         string originalUnaligned = candidateSeq->getUnaligned();
 556                         int numBasesNeeded = origNumBases * threshold;
 557
 558                         if (candidateSeq->getName() != "") { //incase there is a commented sequence at the end of a file
 559                                 if (candidateSeq->getUnaligned().length() > alignment->getnRows()) {
 560                                         alignment->resize(candidateSeq->getUnaligned().length()+1);
 561                                 }
 562
 563                                 Sequence temp = templateDB->findClosestSequence(candidateSeq);
 564                                 Sequence* templateSeq = &temp;
 565
 566                                 float searchScore = templateDB->getSearchScore();
 567
 568                                 Nast* nast = new Nast(alignment, candidateSeq, templateSeq);
 569
 570                                 Sequence* copy;
 571
 572                                 Nast* nast2;
 573                                 bool needToDeleteCopy = false;  //this is needed in case you have you enter the ifs below
 574                                                                                                 //since nast does not make a copy of hte sequence passed, and it is used by the reporter below
 575                                                                                                 //you can't delete the copy sequence til after you report, but you may choose not to create it in the first place
 576                                                                                                 //so this bool tells you if you need to delete it
 577
 578                                 //if there is a possibility that this sequence should be reversed
 579                                 if (candidateSeq->getNumBases() < numBasesNeeded) {
 580
 581                                         string wasBetter =  "";
 582                                         //if the user wants you to try the reverse
 583                                         if (flip) {
 584
 585                                                 //get reverse compliment
 586                                                 copy = new Sequence(candidateSeq->getName(), originalUnaligned);
 587                                                 copy->reverseComplement();
 588
 589                                                 //rerun alignment
 590                                                 Sequence temp2 = templateDB->findClosestSequence(copy);
 591                                                 Sequence* templateSeq2 = &temp2;
 592
 593                                                 searchScore = templateDB->getSearchScore();
 594
 595                                                 nast2 = new Nast(alignment, copy, templateSeq2);
 596
 597                                                 //check if any better
 598                                                 if (copy->getNumBases() > candidateSeq->getNumBases()) {
 599                                                         candidateSeq->setAligned(copy->getAligned());  //use reverse compliments alignment since its better
 600                                                         templateSeq = templateSeq2;
 601                                                         delete nast;
 602                                                         nast = nast2;
 603                                                         needToDeleteCopy = true;
 604                                                         wasBetter = "\treverse complement produced a better alignment, so mothur used the reverse complement.";
 605                                                 }else{
 606                                                         wasBetter = "\treverse complement did NOT produce a better alignment so it was not used, please check sequence.";
 607                                                         delete nast2;
 608                                                         delete copy;
 609                                                 }
 610                                         }
 611
 612                                         //create accnos file with names
 613                                         accnosFile << candidateSeq->getName() << wasBetter << endl;
 614                                 }
 615
 616                                 report.setCandidate(candidateSeq);
 617                                 report.setTemplate(templateSeq);
 618                                 report.setSearchParameters(search, searchScore);
 619                                 report.setAlignmentParameters(align, alignment);
 620                                 report.setNastParameters(*nast);
 621
 622                                 alignmentFile << '>' << candidateSeq->getName() << '\n' << candidateSeq->getAligned() << endl;
 623
 624                                 report.print();
 625                                 delete nast;
 626                                 if (needToDeleteCopy) {   delete copy;   }
 627
 628                                 count++;
 629                         }
 630                         delete candidateSeq;
 631
 632                         #if defined (__APPLE__) || (__MACH__) || (linux) || (__linux)
 633                                 unsigned long int pos = inFASTA.tellg();
 634                                 if ((pos == -1) || (pos >= filePos->end)) { break; }
 635                         #else
 636                                 if (inFASTA.eof()) { break; }
 637                         #endif
 638
 639                         //report progress
 640                         if((count) % 100 == 0){ m->mothurOut(toString(count)); m->mothurOutEndLine();           }
 641
 642                 }
 643                 //report progress
 644                 if((count) % 100 != 0){ m->mothurOut(toString(count)); m->mothurOutEndLine();           }
 645
 646                 alignmentFile.close();
 647                 inFASTA.close();
 648                 accnosFile.close();
 649
 650                 return count;
 651         }
 652         catch(exception& e) {
 653                 m->errorOut(e, "AlignCommand", "driver");
 654                 exit(1);
 655         }
 656 }
 657 //**********************************************************************************************************************
 658 #ifdef USE_MPI
 659 int AlignCommand::driverMPI(int start, int num, MPI_File& inMPI, MPI_File& alignFile, MPI_File& reportFile, MPI_File& accnosFile, vector<unsigned long int>& MPIPos){
 660         try {
 661                 string outputString = "";
 662                 MPI_Status statusReport;
 663                 MPI_Status statusAlign;
 664                 MPI_Status statusAccnos;
 665                 MPI_Status status;
 666                 int pid;
 667                 MPI_Comm_rank(MPI_COMM_WORLD, &pid); //find out who we are
 668
 669                 NastReport report;
 670
 671                 if (pid == 0) {
 672                         outputString = report.getHeaders();
 673                         int length = outputString.length();
 674
 675                         char* buf = new char[length];
 676                         memcpy(buf, outputString.c_str(), length);
 677
 678                         MPI_File_write_shared(reportFile, buf, length, MPI_CHAR, &statusReport);
 679
 680             delete buf;
 681                 }
 682
 683                 for(int i=0;i<num;i++){
 684
 685                         if (m->control_pressed) {  return 0; }
 686
 687                         //read next sequence
 688                         int length = MPIPos[start+i+1] - MPIPos[start+i];
 689
 690                         char* buf4 = new char[length];
 691                         //memcpy(buf4, outputString.c_str(), length);
 692
 693                         MPI_File_read_at(inMPI, MPIPos[start+i], buf4, length, MPI_CHAR, &status);
 694
 695                         string tempBuf = buf4;
 696
 697                         delete buf4;
 698
 699                         if (tempBuf.length() > length) { tempBuf = tempBuf.substr(0, length);  }
 700
 701                         istringstream iss (tempBuf,istringstream::in);
 702
 703                         Sequence* candidateSeq = new Sequence(iss);
 704
 705                         int origNumBases = candidateSeq->getNumBases();
 706                         string originalUnaligned = candidateSeq->getUnaligned();
 707                         int numBasesNeeded = origNumBases * threshold;
 708
 709                         if (candidateSeq->getName() != "") { //incase there is a commented sequence at the end of a file
 710                                 if (candidateSeq->getUnaligned().length() > alignment->getnRows()) {
 711                                         alignment->resize(candidateSeq->getUnaligned().length()+1);
 712                                 }
 713
 714                                 Sequence temp = templateDB->findClosestSequence(candidateSeq);
 715                                 Sequence* templateSeq = &temp;
 716
 717                                 float searchScore = templateDB->getSearchScore();
 718
 719                                 Nast* nast = new Nast(alignment, candidateSeq, templateSeq);
 720                                 Sequence* copy;
 721
 722                                 Nast* nast2;
 723                                 bool needToDeleteCopy = false;  //this is needed in case you have you enter the ifs below
 724                                                                                                 //since nast does not make a copy of hte sequence passed, and it is used by the reporter below
 725                                                                                                 //you can't delete the copy sequence til after you report, but you may choose not to create it in the first place
 726                                                                                                 //so this bool tells you if you need to delete it
 727
 728                                 //if there is a possibility that this sequence should be reversed
 729                                 if (candidateSeq->getNumBases() < numBasesNeeded) {
 730
 731                                         string wasBetter = "";
 732                                         //if the user wants you to try the reverse
 733                                         if (flip) {
 734                                                 //get reverse compliment
 735                                                 copy = new Sequence(candidateSeq->getName(), originalUnaligned);
 736                                                 copy->reverseComplement();
 737
 738                                                 //rerun alignment
 739                                                 Sequence temp2 = templateDB->findClosestSequence(copy);
 740                                                 Sequence* templateSeq2 = &temp2;
 741
 742                                                 searchScore = templateDB->getSearchScore();
 743
 744                                                 nast2 = new Nast(alignment, copy, templateSeq2);
 745
 746                                                 //check if any better
 747                                                 if (copy->getNumBases() > candidateSeq->getNumBases()) {
 748                                                         candidateSeq->setAligned(copy->getAligned());  //use reverse compliments alignment since its better
 749                                                         templateSeq = templateSeq2;
 750                                                         delete nast;
 751                                                         nast = nast2;
 752                                                         needToDeleteCopy = true;
 753                                                         wasBetter = "\treverse complement produced a better alignment, so mothur used the reverse complement.";
 754                                                 }else{
 755                                                         wasBetter = "\treverse complement did NOT produce a better alignment, please check sequence.";
 756                                                         delete nast2;
 757                                                         delete copy;
 758                                                 }
 759                                         }
 760
 761                                         //create accnos file with names
 762                                         outputString = candidateSeq->getName() + wasBetter + "\n";
 763
 764                                         //send results to parent
 765                                         int length = outputString.length();
 766
 767                                         char* buf = new char[length];
 768                                         memcpy(buf, outputString.c_str(), length);
 769
 770                                         MPI_File_write_shared(accnosFile, buf, length, MPI_CHAR, &statusAccnos);
 771                                         delete buf;
 772                                         MPIWroteAccnos = true;
 773                                 }
 774
 775                                 report.setCandidate(candidateSeq);
 776                                 report.setTemplate(templateSeq);
 777                                 report.setSearchParameters(search, searchScore);
 778                                 report.setAlignmentParameters(align, alignment);
 779                                 report.setNastParameters(*nast);
 780
 781                                 outputString =  ">" + candidateSeq->getName() + "\n" + candidateSeq->getAligned() + "\n";
 782
 783                                 //send results to parent
 784                                 int length = outputString.length();
 785                                 char* buf2 = new char[length];
 786                                 memcpy(buf2, outputString.c_str(), length);
 787
 788                                 MPI_File_write_shared(alignFile, buf2, length, MPI_CHAR, &statusAlign);
 789
 790                                 delete buf2;
 791
 792                                 outputString = report.getReport();
 793
 794                                 //send results to parent
 795                                 length = outputString.length();
 796                                 char* buf3 = new char[length];
 797                                 memcpy(buf3, outputString.c_str(), length);
 798
 799                                 MPI_File_write_shared(reportFile, buf3, length, MPI_CHAR, &statusReport);
 800
 801                                 delete buf3;
 802                                 delete nast;
 803                                 if (needToDeleteCopy) {   delete copy;   }
 804                         }
 805                         delete candidateSeq;
 806
 807                         //report progress
 808                         if((i+1) % 100 == 0){   cout << (toString(i+1)) << endl;                }
 809                 }
 810                 //report progress
 811                 if((num) % 100 != 0){   cout << (toString(num)) << endl;                }
 812
 813                 return 1;
 814         }
 815         catch(exception& e) {
 816                 m->errorOut(e, "AlignCommand", "driverMPI");
 817                 exit(1);
 818         }
 819 }
 820 #endif
 821 /**************************************************************************************************/
 822
 823 int AlignCommand::createProcesses(string alignFileName, string reportFileName, string accnosFName, string filename) {
 824         try {
 825 #if defined (__APPLE__) || (__MACH__) || (linux) || (__linux)
 826                 int process = 0;
 827                 int num = 0;
 828                 //              processIDS.resize(0);
 829
 830                 //loop through and create all the processes you want
 831                 while (process != processors) {
 832                         int pid = fork();
 833
 834                         if (pid > 0) {
 835                                 processIDS.push_back(pid);  //create map from line number to pid so you can append files in correct order later
 836                                 process++;
 837                         }else if (pid == 0){
 838                                 num = driver(lines[process], alignFileName + toString(getpid()) + ".temp", reportFileName + toString(getpid()) + ".temp", accnosFName + toString(getpid()) + ".temp", filename);
 839
 840                                 //pass numSeqs to parent
 841                                 ofstream out;
 842                                 string tempFile = alignFileName + toString(getpid()) + ".num.temp";
 843                                 m->openOutputFile(tempFile, out);
 844                                 out << num << endl;
 845                                 out.close();
 846
 847                                 exit(0);
 848                         }else { m->mothurOut("unable to spawn the necessary processes."); m->mothurOutEndLine(); exit(0); }
 849                 }
 850
 851                 //force parent to wait until all the processes are done
 852                 for (int i=0;i<processors;i++) {
 853                         int temp = processIDS[i];
 854                         wait(&temp);
 855                 }
 856
 857                 for (int i = 0; i < processIDS.size(); i++) {
 858                         ifstream in;
 859                         string tempFile =  alignFileName + toString(processIDS[i]) + ".num.temp";
 860                         m->openInputFile(tempFile, in);
 861                         if (!in.eof()) { int tempNum = 0; in >> tempNum; num += tempNum; }
 862                         in.close(); remove(tempFile.c_str());
 863                 }
 864
 865                 return num;
 866 #endif
 867         }
 868         catch(exception& e) {
 869                 m->errorOut(e, "AlignCommand", "createProcesses");
 870                 exit(1);
 871         }
 872 }
 873 /**************************************************************************************************/
 874
 875 void AlignCommand::appendAlignFiles(string temp, string filename) {
 876         try{
 877
 878                 ofstream output;
 879                 ifstream input;
 880                 m->openOutputFileAppend(filename, output);
 881                 m->openInputFile(temp, input);
 882
 883                 while(char c = input.get()){
 884                         if(input.eof())         {       break;                  }
 885                         else                            {       output << c;    }
 886                 }
 887
 888                 input.close();
 889                 output.close();
 890         }
 891         catch(exception& e) {
 892                 m->errorOut(e, "AlignCommand", "appendAlignFiles");
 893                 exit(1);
 894         }
 895 }
 896 //**********************************************************************************************************************
 897
 898 void AlignCommand::appendReportFiles(string temp, string filename) {
 899         try{
 900
 901                 ofstream output;
 902                 ifstream input;
 903                 m->openOutputFileAppend(filename, output);
 904                 m->openInputFile(temp, input);
 905
 906                 while (!input.eof())    {       char c = input.get(); if (c == 10 || c == 13){  break;  }       } // get header line
 907
 908                 while(char c = input.get()){
 909                         if(input.eof())         {       break;                  }
 910                         else                            {       output << c;    }
 911                 }
 912
 913                 input.close();
 914                 output.close();
 915         }
 916         catch(exception& e) {
 917                 m->errorOut(e, "AlignCommand", "appendReportFiles");
 918                 exit(1);
 919         }
 920 }
 921 //**********************************************************************************************************************