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C++ DataFile::ProcessArgs方法代码示例

本文整理汇总了C++中DataFile::ProcessArgs方法的典型用法代码示例。如果您正苦于以下问题:C++ DataFile::ProcessArgs方法的具体用法?C++ DataFile::ProcessArgs怎么用?C++ DataFile::ProcessArgs使用的例子?那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在DataFile的用法示例。


在下文中一共展示了DataFile::ProcessArgs方法的5个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的C++代码示例。

示例1: Setup

// Analysis_RemLog::Setup()
Analysis::RetType Analysis_RemLog::Setup(ArgList& analyzeArgs, DataSetList* datasetlist, DataFileList* DFLin, int debugIn)
{
  debug_ = debugIn;
  // Get remlog dataset
  std::string remlogName = analyzeArgs.GetStringNext();
  if (remlogName.empty()) {
    mprinterr("Error: no remlog data set or file name specified.\n");
    return Analysis::ERR;
  }
  // Check if data set exists
  remlog_ = (DataSet_RemLog*)datasetlist->FindSetOfType( remlogName, DataSet::REMLOG );
  if (remlog_ == 0) {
    mprinterr("Error: remlog data with name %s not found.\n", remlogName.c_str());
    return Analysis::ERR;
  }
  if (remlog_->Size() < 1 || remlog_->NumExchange() < 1) {
    mprinterr("Error: remlog data set appears to be empty.\n");
    return Analysis::ERR;
  }
  acceptout_ = DFLin->AddCpptrajFile( analyzeArgs.GetStringKey("acceptout"), "replica acceptance",
                                      DataFileList::TEXT, true );
  if (acceptout_ == 0) return Analysis::ERR;
  lifetimes_ = DFLin->AddCpptrajFile( analyzeArgs.GetStringKey("lifetime"), "remlog lifetimes" );
  calculateLifetimes_ = (lifetimes_ != 0);
  calculateStats_ = analyzeArgs.hasKey("stats");
  if (calculateStats_) {
    statsout_ = DFLin->AddCpptrajFile( analyzeArgs.GetStringKey("statsout"), "remlog stats",
                                       DataFileList::TEXT, true );
    reptime_ = DFLin->AddCpptrajFile( analyzeArgs.GetStringKey("reptime"), "replica times",
                                      DataFileList::TEXT, true );
    if (statsout_ == 0 || reptime_ == 0) return Analysis::ERR;
  }
  calcRepFracSlope_ = analyzeArgs.getKeyInt("reptimeslope", 0);
  std::string rfs_name = analyzeArgs.GetStringKey("reptimeslopeout");
  if (!calculateStats_) {
    calcRepFracSlope_ = 0;
    rfs_name.clear();
  }
  if ( (calcRepFracSlope_ > 0) != (!rfs_name.empty()) ) {
    mprinterr("Error: Both reptimeslope and reptimeslopeout must be specified.\n");
    return Analysis::ERR;
  }
  repFracSlope_ = DFLin->AddCpptrajFile( rfs_name, "replica fraction slope" );
  printIndividualTrips_ = analyzeArgs.hasKey("printtrips");
  // Get mode
  if (analyzeArgs.hasKey("crdidx"))
    mode_ = CRDIDX;
  else if (analyzeArgs.hasKey("repidx"))
    mode_ = REPIDX;
  else
    mode_ = NONE;
  const char* def_name = 0;
  const char* yaxis = 0;
  if (mode_ == CRDIDX) {
    def_name = "repidx";
    yaxis = "ylabel CrdIdx";
  } else if (mode_ == REPIDX) {
    def_name = "crdidx";
    yaxis = "ylabel RepIdx";
  }
  // Set up an output set for each replica
  DataFile* dfout = 0;
  if (mode_ != NONE) {
    // Get output filename
    std::string outname = analyzeArgs.GetStringKey("out");
    if (!outname.empty()) {
      dfout = DFLin->AddDataFile( outname, analyzeArgs );
      if (dfout == 0 ) return Analysis::ERR;
      if (yaxis != 0 ) dfout->ProcessArgs(yaxis);
    }
    std::string dsname = analyzeArgs.GetStringKey("name");
    if (dsname.empty())
      dsname = datasetlist->GenerateDefaultName(def_name);
    MetaData md(dsname);
    for (int i = 0; i < (int)remlog_->Size(); i++) {
      md.SetIdx(i+1);
      DataSet_integer* ds = (DataSet_integer*)datasetlist->AddSet(DataSet::INTEGER, md);
      if (ds == 0) return Analysis::ERR;
      outputDsets_.push_back( (DataSet*)ds );
      if (dfout != 0) dfout->AddDataSet( (DataSet*)ds );
      ds->Resize( remlog_->NumExchange() ); 
    }
  }
  mprintf("   REMLOG: %s, %i replicas, %i exchanges\n", remlog_->legend(),
          remlog_->Size(), remlog_->NumExchange());
  if (mode_ == CRDIDX)
    mprintf("\tGetting coordinate index vs exchange.\n");
  else if (mode_ == REPIDX)
    mprintf("\tGetting replica index vs exchange.\n");
  if (mode_ != NONE && dfout != 0)
    mprintf("\tOutput is to %s\n", dfout->DataFilename().base());
  if (calculateStats_) {
    mprintf("\tGetting replica exchange stats, output to %s\n", statsout_->Filename().full());
    if (printIndividualTrips_)
      mprintf("\tIndividual round trips will be printed.\n");
    mprintf("\tWriting time spent at each replica to %s\n", reptime_->Filename().full());
  }
  if (calculateLifetimes_)
    mprintf("\tThe lifetime of each crd at each replica will be calculated.\n");
//.........这里部分代码省略.........
开发者ID:yuqinc,项目名称:cpptraj,代码行数:101,代码来源:Analysis_RemLog.cpp

示例2: Setup

// Analysis_TI::Setup()
Analysis::RetType Analysis_TI::Setup(ArgList& analyzeArgs, AnalysisSetup& setup, int debugIn)
{
  debug_ = debugIn;
  int nq = analyzeArgs.getKeyInt("nq", 0);
  ArgList nskipArg(analyzeArgs.GetStringKey("nskip"), ","); // Comma-separated
  avg_increment_ = analyzeArgs.getKeyInt("avgincrement", -1);
  avg_max_ = analyzeArgs.getKeyInt("avgmax", -1);
  avg_skip_ = analyzeArgs.getKeyInt("avgskip", 0);
  n_bootstrap_pts_ = analyzeArgs.getKeyInt("bs_pts", -1);
  n_bootstrap_samples_ = analyzeArgs.getKeyInt("bs_samples", 0);
  bootstrap_seed_ = analyzeArgs.getKeyInt("bs_seed", -1);
  bootstrap_fac_ = analyzeArgs.getKeyDouble("bs_fac", 0.75);
  if (!nskipArg.empty()) {
    avgType_ = SKIP;
    // Specified numbers of points to skip
    nskip_.clear();
    for (int i = 0; i != nskipArg.Nargs(); i++) {
      nskip_.push_back( nskipArg.getNextInteger(0) );
      if (nskip_.back() < 0) nskip_.back() = 0;
    }
  } else if (avg_increment_ > 0)
    avgType_ = INCREMENT;
  else if (n_bootstrap_samples_ > 0)
    avgType_ = BOOTSTRAP;
  else
    avgType_ = AVG;
  masterDSL_ = setup.DslPtr();
  // Get lambda values
  ArgList xArgs(analyzeArgs.GetStringKey("xvals"), ","); // Also comma-separated
  if (!xArgs.empty()) {
    xval_.clear();
    for (int i = 0; i != xArgs.Nargs(); i++)
      xval_.push_back( xArgs.getNextDouble(0.0) );
  }
  std::string setname = analyzeArgs.GetStringKey("name");
  DataFile* outfile = setup.DFL().AddDataFile(analyzeArgs.GetStringKey("out"), analyzeArgs);
  curveout_ = setup.DFL().AddDataFile(analyzeArgs.GetStringKey("curveout"), analyzeArgs);
  // Select datasets from remaining args
  if (input_dsets_.AddSetsFromArgs( analyzeArgs.RemainingArgs(), setup.DSL() )) {
    mprinterr("Error: Could not add data sets.\n");
    return Analysis::ERR;
  }
  if (input_dsets_.empty()) {
    mprinterr("Error: No input data sets.\n");
    return Analysis::ERR;
  }
  if (SetQuadAndWeights(nq)) return Analysis::ERR;
  // Determine integration mode
  if (nq > 0)
    mode_ = GAUSSIAN_QUAD;
  else
    mode_ = TRAPEZOID;
  // Check that # abscissas matches # data sets
  if (xval_.size() != input_dsets_.size()) {
     mprinterr("Error: Expected %zu data sets for integration, got %zu\n",
               input_dsets_.size(), xval_.size());
    return Analysis::ERR;
  }
  // Set up output data sets
  DataSet::DataType dtype = DataSet::DOUBLE;
  if (avgType_ == SKIP || avgType_ == INCREMENT)
    dtype = DataSet::XYMESH;
  dAout_ = setup.DSL().AddSet(dtype, setname, "TI");
  if (dAout_ == 0) return Analysis::ERR;
  if (outfile != 0) outfile->AddDataSet( dAout_ );
  MetaData md(dAout_->Meta().Name(), "TIcurve");
  if (avgType_ == AVG) {
    // Single curve
    curve_.push_back( setup.DSL().AddSet(DataSet::XYMESH, md) );
    if (curve_.back() == 0) return Analysis::ERR;
    curve_.back()->ModifyDim(Dimension::X).SetLabel("Lambda");
    if (curveout_ != 0) curveout_->AddDataSet( curve_.back() );
    if (outfile != 0) outfile->ProcessArgs("noxcol");
  } else if (avgType_ == SKIP) {
    // As many curves as skip values
    for (Iarray::const_iterator it = nskip_.begin(); it != nskip_.end(); ++it) {
      md.SetIdx( *it );
      DataSet* ds = setup.DSL().AddSet(DataSet::XYMESH, md);
      if (ds == 0) return Analysis::ERR;
      ds->ModifyDim(Dimension::X).SetLabel("Lambda");
      ds->SetLegend( md.Name() + "_Skip" + integerToString(*it) );
      if (curveout_ != 0) curveout_->AddDataSet( ds );
      curve_.push_back( ds );
    }
  } else if (avgType_ == BOOTSTRAP) {
    // As many curves as resamples
    for (int nsample = 0; nsample != n_bootstrap_samples_; nsample++) {
      md.SetIdx(nsample);
      DataSet* ds = setup.DSL().AddSet(DataSet::XYMESH, md);
      if (ds == 0) return Analysis::ERR;
      ds->ModifyDim(Dimension::X).SetLabel("Lambda");
      ds->SetLegend( md.Name() + "_Sample" + integerToString(nsample) );
      if (curveout_ != 0) curveout_->AddDataSet( ds );
      curve_.push_back( ds );
    }
    // Standard devation of avg free energy over samples
    dA_SD_ = setup.DSL().AddSet(DataSet::DOUBLE, MetaData(md.Name(), "SD"));
    if (dA_SD_ == 0) return Analysis::ERR;
    if (outfile != 0) {
//.........这里部分代码省略.........
开发者ID:Amber-MD,项目名称:cpptraj,代码行数:101,代码来源:Analysis_TI.cpp

示例3: Setup

Analysis::RetType Analysis_Lifetime::Setup(ArgList& analyzeArgs, DataSetList* datasetlist,
                            TopologyList* PFLin, DataFileList* DFLin, int debugIn)
{
  // Get Keywords
  DataFile* outfile = DFLin->AddDataFile(analyzeArgs.GetStringKey("out"), analyzeArgs);
  if (outfile != 0) outfile->ProcessArgs("noemptyframes");
  DataFile* maxfile = 0;
  DataFile* avgfile = 0;
  std::string setname = analyzeArgs.GetStringKey("name");
  windowSize_ = analyzeArgs.getKeyInt("window", -1);
  averageonly_ = analyzeArgs.hasKey("averageonly");
  if (!averageonly_ && outfile != 0) {
    maxfile = DFLin->AddDataFile("max." + outfile->DataFilename().Full(), analyzeArgs);
    maxfile->ProcessArgs("noemptyframes");
    avgfile = DFLin->AddDataFile("avg." + outfile->DataFilename().Full(), analyzeArgs);
    avgfile->ProcessArgs("noemptyframes");
  }
  cumulative_ = analyzeArgs.hasKey("cumulative");
  deltaAvg_ = analyzeArgs.hasKey("delta");
  cut_ = analyzeArgs.getKeyDouble("cut", 0.5);
  // Select datasets from remaining args
  ArgList dsetArgs = analyzeArgs.RemainingArgs();
  for (ArgList::const_iterator dsa = dsetArgs.begin(); dsa != dsetArgs.end(); ++dsa)
    inputDsets_ += datasetlist->GetMultipleSets( *dsa );
  if (inputDsets_.empty()) {
    mprinterr("Error: lifetime: No data sets selected.\n");
    return Analysis::ERR;
  }
  // Sort input datasets
  inputDsets_.sort();

  // Create output datasets
  if ( windowSize_ != -1) {
    if (setname.empty()) 
      setname = datasetlist->GenerateDefaultName( "lifetime" );
    int didx = 0;
    for (DataSetList::const_iterator set = inputDsets_.begin(); set != inputDsets_.end(); ++set)
    {
      DataSet* outSet = datasetlist->AddSetIdx( DataSet::FLOAT, setname, didx );
      if (outSet==0) {
        mprinterr("Error: lifetime: Could not allocate output set for %s\n", 
                  (*set)->Legend().c_str());
        return Analysis::ERR;
      }
      outSet->SetLegend( (*set)->Legend() );
      outputDsets_.push_back( outSet );
      if (outfile != 0) outfile->AddSet( outSet );
      if (!averageonly_) {
        // MAX
        // FIXME: CHeck for nullS
        outSet = datasetlist->AddSetIdxAspect( DataSet::INT, setname, didx, "max" );
        outSet->SetLegend( (*set)->Legend() );
        maxDsets_.push_back( outSet );
        if (maxfile != 0) maxfile->AddSet( outSet );
        // AVG
        outSet = datasetlist->AddSetIdxAspect( DataSet::FLOAT, setname, didx, "avg" );
        outSet->SetLegend( (*set)->Legend() );
        avgDsets_.push_back( outSet );
        if (avgfile != 0) avgfile->AddSet( outSet );
      }
      ++didx;
    }
  } else if (outfile != 0) {
    mprinterr("Error: Output file name specified but no window size given ('window <N>')\n");
    return Analysis::ERR;
  }

  if (!averageonly_)
    mprintf("    LIFETIME: Calculating average lifetime using a cutoff of %f", cut_);
  else
    mprintf("    LIFETIME: Calculating only averages");
  mprintf(" of data in %i sets\n", inputDsets_.size());
  if (debugIn > 0)
    inputDsets_.List();
  if (windowSize_ != -1) {
    mprintf("\tAverage of data over windows will be saved to sets named %s\n",
            setname.c_str());
    mprintf("\tWindow size for averaging: %i\n", windowSize_);
    if (cumulative_)
      mprintf("\tCumulative averages will be saved.\n");
    if (deltaAvg_)
      mprintf("\tChange of average from previous average will be saved.\n");
    if (outfile != 0) {
      mprintf("\tOutfile: %s", outfile->DataFilename().base());
      if (!averageonly_)
        mprintf(", %s, %s", maxfile->DataFilename().base(), avgfile->DataFilename().base());
      mprintf("\n");
    }
  }

  return Analysis::OK;
}
开发者ID:zhangxiaoyu11,项目名称:mAMBER,代码行数:92,代码来源:Analysis_Lifetime.cpp

示例4: Setup

// Analysis_Lifetime::Setup()
Analysis::RetType Analysis_Lifetime::Setup(ArgList& analyzeArgs, DataSetList* datasetlist,
                            TopologyList* PFLin, DataFileList* DFLin, int debugIn)
{
  // Get Keywords
  FileName outfileName( analyzeArgs.GetStringKey("out") );
  std::string setname = analyzeArgs.GetStringKey("name");
  bool sortSets = (!analyzeArgs.hasKey("nosort"));
  windowSize_ = analyzeArgs.getKeyInt("window", -1);
  averageonly_ = analyzeArgs.hasKey("averageonly");
  cumulative_ = analyzeArgs.hasKey("cumulative");
  deltaAvg_ = analyzeArgs.hasKey("delta");
  cut_ = analyzeArgs.getKeyDouble("cut", 0.5);
  fuzzCut_ = analyzeArgs.getKeyInt("fuzz", -1);
  if (fuzzCut_ < 1) fuzzCut_ = -1;
  normalizeCurves_ = !analyzeArgs.hasKey("rawcurve");
  if (analyzeArgs.hasKey("greater"))
    Compare_ = Compare_GreaterThan;
  else if (analyzeArgs.hasKey("less"))
    Compare_ = Compare_LessThan;
  else
    Compare_ = Compare_GreaterThan;
  // Select datasets from remaining args
  if (inputDsets_.AddSetsFromArgs( analyzeArgs.RemainingArgs(), *datasetlist )) {
    mprinterr("Error: lifetime: Could not add data sets.\n");
    return Analysis::ERR;
  }
  // Sort data sets
  if (sortSets) inputDsets_.SortArray1D(); 

  // Create output datasets
  DataFile* outfile = 0;
  DataFile* maxfile = 0;
  DataFile* avgfile = 0;
  if (setname.empty())
    setname = datasetlist->GenerateDefaultName( "lifetime" );
  if ( windowSize_ != -1) {
    outfile = DFLin->AddDataFile(outfileName, analyzeArgs);
    if (!averageonly_ && outfile != 0) {
      maxfile = DFLin->AddDataFile(outfileName.DirPrefix() + "max." + 
                                   outfileName.Base(), analyzeArgs);
      avgfile = DFLin->AddDataFile(outfileName.DirPrefix() + "avg." + 
                                   outfileName.Base(), analyzeArgs);
    }
    int didx = 0;
    for (Array1D::const_iterator set = inputDsets_.begin(); set != inputDsets_.end(); ++set)
    {
      MetaData md(setname, didx);
      md.SetLegend( (*set)->Meta().Legend() );
      DataSet_1D* outSet = (DataSet_1D*)datasetlist->AddSet( DataSet::FLOAT, md );
      if (CheckDsetError(outSet, "output", (*set)->legend())) 
        return Analysis::ERR;
      outputDsets_.push_back( outSet );
      if (outfile != 0) outfile->AddDataSet( outSet );
      if (!averageonly_) {
        // MAX
        md.SetAspect("max");
        outSet = (DataSet_1D*)datasetlist->AddSet(DataSet::INTEGER, md);
        if (CheckDsetError(outSet, "lifetime max", (*set)->legend()))
          return Analysis::ERR;
        maxDsets_.push_back( outSet );
        if (maxfile != 0) maxfile->AddDataSet( outSet );
        // AVG
        md.SetAspect("avg");
        outSet = (DataSet_1D*)datasetlist->AddSet(DataSet::FLOAT, md);
        if (CheckDsetError(outSet, "lifetime avg", (*set)->legend()))
          return Analysis::ERR;
        avgDsets_.push_back( outSet );
        if (avgfile != 0) avgfile->AddDataSet( outSet );
      }
      ++didx;
    }
    // Set step to window size.
    std::string fileArgs = "xstep " + integerToString( windowSize_ ); 
    if (outfile != 0) outfile->ProcessArgs( fileArgs );
    if (maxfile != 0) maxfile->ProcessArgs( fileArgs );
    if (avgfile != 0) avgfile->ProcessArgs( fileArgs );
  }
  // Lifetime curves
  DataFile* crvfile = 0;
  if (!averageonly_) {
    if (!outfileName.empty()) {
      crvfile = DFLin->AddDataFile(outfileName.DirPrefix() + "crv." + 
                                   outfileName.Base(), analyzeArgs);
    }
    MetaData md(setname, "curve");
    for (int didx = 0; didx != (int)inputDsets_.size(); didx++)
    {
      md.SetIdx(didx);
      DataSet_1D* outSet = (DataSet_1D*)datasetlist->AddSet(DataSet::DOUBLE, md);
      if (CheckDsetError(outSet, "lifetime curve", inputDsets_[didx]->legend()))
        return Analysis::ERR;
      curveSets_.push_back( outSet );
      if (crvfile != 0) crvfile->AddDataSet( outSet );
    }
  }
  // Non-window output file
  if (!averageonly_ && windowSize_ == -1) {
    standalone_ = DFLin->AddCpptrajFile( outfileName, "Lifetimes", DataFileList::TEXT, true );
    if (standalone_ == 0) return Analysis::ERR;
//.........这里部分代码省略.........
开发者ID:jonathandgough,项目名称:cpptraj,代码行数:101,代码来源:Analysis_Lifetime.cpp

示例5: Setup


//.........这里部分代码省略.........
        return Analysis::ERR;
      }
      for (int idx = 0; idx != mask1.Nselected(); idx++)
        atompairStack_.push_back( std::pair<int,int>( mask1[idx], mask2[idx] ) );
    }
    if ( atompairStack_.empty() ) {
      mprinterr("Error: No atom pairs found (use 'maskp' or 'mask1'/'mask2' keywords.)\n");
      return Analysis::ERR;
    }
  }

  // Set up data sets
  Dimension Xdim;
  if (type_ == FLUCT) {
    if (setname.empty()) setname = setup.DSL().GenerateDefaultName("FLUCT");
    MetaData md(setname, "rmsX");
    OutSets_.resize( 4, 0 );
    OutSets_[RMSX] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("rmsY");
    OutSets_[RMSY] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("rmsZ");
    OutSets_[RMSZ] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("rms");
    OutSets_[RMS]  = setup.DSL().AddSet( DataSet::DOUBLE, md );
    Xdim = Dimension(1, 1, "Atom_no.");
  } else if (type_ == DISPLACE) {
    if (setname.empty()) setname = setup.DSL().GenerateDefaultName("DISPL");
    MetaData md(setname, "displX");
    OutSets_.resize( 3, 0 );
    OutSets_[RMSX] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("displY");
    OutSets_[RMSY] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("displZ");
    OutSets_[RMSZ] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    Xdim = Dimension(1, 1, "Atom_no.");
  } else if (type_ == EIGENVAL) {
    if (setname.empty()) setname = setup.DSL().GenerateDefaultName("XEVAL");
    MetaData md(setname, "Frac");
    OutSets_.resize( 3, 0 );
    OutSets_[0] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("Cumulative");
    OutSets_[1] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    md.SetAspect("Eigenval");
    OutSets_[2] = setup.DSL().AddSet( DataSet::DOUBLE, md );
    Xdim = Dimension( 1, 1, "Mode" );
  } else if (type_ == RMSIP) {
    if (setname.empty()) setname = setup.DSL().GenerateDefaultName("RMSIP");
    OutSets_.push_back( setup.DSL().AddSet( DataSet::DOUBLE, setname ) );
    if (dataout != 0) dataout->ProcessArgs("noxcol");
    OutSets_[0]->SetupFormat() = TextFormat(TextFormat::GDOUBLE);
    OutSets_[0]->SetLegend( modinfo_->Meta().Legend() + "_X_" + modinfo2_->Meta().Legend() );
  }
  for (std::vector<DataSet*>::const_iterator set = OutSets_.begin(); set != OutSets_.end(); ++set)
  {
    if (*set == 0) return Analysis::ERR;
    if (dataout != 0) dataout->AddDataSet( *set );
    (*set)->SetDim(Dimension::X, Xdim);
  }

  // Status
  mprintf("    ANALYZE MODES: Calculating %s using modes from %s", 
          analysisTypeString[type_], modinfo_->legend());
  if ( type_ != TRAJ ) {
    if (type_ != EIGENVAL)
      mprintf(", modes %i to %i", beg_+1, end_);
    if (outfile_ != 0)
      mprintf("\n\tResults are written to %s\n", outfile_->Filename().full());
    else if (dataout != 0)
      mprintf("\n\tResults are written to '%s'\n", dataout->DataFilename().full());
    if (type_ != EIGENVAL && type_ != RMSIP) {
      if (bose_)
        mprintf("\tBose statistics used.\n");
      else
        mprintf("\tBoltzmann statistics used.\n");
      if (calcAll_)
        mprintf("\tEigenvectors associated with zero or negative eigenvalues will be used.\n");
      else
        mprintf("\tEigenvectors associated with zero or negative eigenvalues will be skipped.\n");
    }
    if (type_ == DISPLACE)
      mprintf("\tFactor for displacement: %f\n", factor_);
    if (type_ == CORR) {
      mprintf("\tUsing the following atom pairs:");
      for (modestack_it apair = atompairStack_.begin();
                        apair != atompairStack_.end(); ++apair)
        mprintf(" (%i,%i)", apair->first+1, apair->second+1 );
      mprintf("\n");
    }
    if (type_ == RMSIP)
      mprintf("\tRMSIP calculated to modes in %s\n", modinfo2_->legend());
  } else {
    mprintf("\n\tCreating trajectory for mode %i\n"
              "\tWriting to trajectory %s\n"
              "\tPC range: %f to %f\n"
              "\tScaling factor: %f\n", tMode_, 
            trajout_.Traj().Filename().full(), pcmin_, pcmax_, factor_);
  }

  return Analysis::OK;
}
开发者ID:swails,项目名称:cpptraj,代码行数:101,代码来源:Analysis_Modes.cpp


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